Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -733.649645 |
Energy at 298.15K | |
HF Energy | -733.649645 |
Nuclear repulsion energy | 1290.420698 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3217 | 3075 | 3.98 | |||
2 | A | 3207 | 3066 | 25.67 | |||
3 | A | 3198 | 3058 | 17.77 | |||
4 | A | 3189 | 3048 | 0.18 | |||
5 | A | 3179 | 3039 | 5.46 | |||
6 | A | 3057 | 2922 | 8.37 | |||
7 | A | 1686 | 1611 | 0.00 | |||
8 | A | 1658 | 1585 | 3.08 | |||
9 | A | 1547 | 1479 | 1.26 | |||
10 | A | 1498 | 1432 | 11.41 | |||
11 | A | 1367 | 1307 | 1.76 | |||
12 | A | 1324 | 1266 | 0.20 | |||
13 | A | 1218 | 1165 | 0.51 | |||
14 | A | 1204 | 1151 | 0.10 | |||
15 | A | 1189 | 1137 | 0.00 | |||
16 | A | 1122 | 1073 | 12.62 | |||
17 | A | 1066 | 1019 | 0.22 | |||
18 | A | 1033 | 988 | 0.06 | |||
19 | A | 1025 | 980 | 0.02 | |||
20 | A | 1007 | 963 | 0.09 | |||
21 | A | 957 | 915 | 1.26 | |||
22 | A | 873 | 835 | 0.03 | |||
23 | A | 848 | 811 | 2.81 | |||
24 | A | 756 | 723 | 17.47 | |||
25 | A | 725 | 693 | 39.78 | |||
26 | A | 682 | 652 | 6.95 | |||
27 | A | 641 | 613 | 1.04 | |||
28 | A | 485 | 463 | 3.78 | |||
29 | A | 423 | 404 | 0.01 | |||
30 | A | 275 | 262 | 0.10 | |||
31 | A | 220 | 211 | 0.38 | |||
32 | A | 88 | 85 | 0.26 | |||
33 | A | 48 | 46 | 0.00 | |||
34 | E | 3216 | 3075 | 25.14 | |||
34 | E | 3216 | 3075 | 25.07 | |||
35 | E | 3207 | 3066 | 17.29 | |||
35 | E | 3207 | 3066 | 17.26 | |||
36 | E | 3198 | 3058 | 6.31 | |||
36 | E | 3198 | 3058 | 6.29 | |||
37 | E | 3189 | 3048 | 0.03 | |||
37 | E | 3189 | 3048 | 0.03 | |||
38 | E | 3178 | 3039 | 5.51 | |||
38 | E | 3178 | 3039 | 5.48 | |||
39 | E | 1680 | 1606 | 13.26 | |||
39 | E | 1680 | 1606 | 13.25 | |||
40 | E | 1663 | 1590 | 0.39 | |||
40 | E | 1663 | 1590 | 0.38 | |||
41 | E | 1548 | 1480 | 24.08 | |||
41 | E | 1548 | 1480 | 24.15 | |||
42 | E | 1505 | 1438 | 5.83 | |||
42 | E | 1505 | 1438 | 5.82 | |||
43 | E | 1378 | 1317 | 0.01 | |||
43 | E | 1378 | 1317 | 0.01 | |||
44 | E | 1350 | 1291 | 1.95 | |||
44 | E | 1350 | 1291 | 1.95 | |||
45 | E | 1293 | 1236 | 1.92 | |||
45 | E | 1292 | 1236 | 1.90 | |||
46 | E | 1224 | 1171 | 1.08 | |||
46 | E | 1224 | 1171 | 1.07 | |||
47 | E | 1215 | 1162 | 0.96 | |||
47 | E | 1215 | 1162 | 0.95 | |||
48 | E | 1189 | 1137 | 0.05 | |||
48 | E | 1189 | 1137 | 0.05 | |||
49 | E | 1118 | 1069 | 0.79 | |||
49 | E | 1118 | 1069 | 0.79 | |||
50 | E | 1068 | 1021 | 9.16 | |||
50 | E | 1068 | 1021 | 9.18 | |||
51 | E | 1033 | 988 | 0.93 | |||
51 | E | 1033 | 988 | 0.92 | |||
52 | E | 1025 | 980 | 0.04 | |||
52 | E | 1025 | 980 | 0.04 | |||
53 | E | 1006 | 962 | 0.12 | |||
53 | E | 1006 | 962 | 0.12 | |||
54 | E | 955 | 913 | 2.18 | |||
54 | E | 955 | 913 | 2.18 | |||
55 | E | 892 | 852 | 1.02 | |||
55 | E | 892 | 852 | 1.05 | |||
56 | E | 870 | 832 | 0.07 | |||
56 | E | 870 | 832 | 0.07 | |||
57 | E | 784 | 750 | 16.57 | |||
57 | E | 784 | 750 | 16.59 | |||
58 | E | 724 | 692 | 44.42 | |||
58 | E | 724 | 692 | 44.44 | |||
59 | E | 645 | 616 | 2.50 | |||
59 | E | 645 | 616 | 2.46 | |||
60 | E | 627 | 600 | 14.68 | |||
60 | E | 627 | 600 | 14.66 | |||
61 | E | 512 | 490 | 4.60 | |||
61 | E | 512 | 490 | 4.60 | |||
62 | E | 419 | 401 | 0.17 | |||
62 | E | 419 | 401 | 0.17 | |||
63 | E | 306 | 292 | 0.56 | |||
63 | E | 306 | 292 | 0.56 | |||
64 | E | 237 | 227 | 0.54 | |||
64 | E | 237 | 227 | 0.54 | |||
65 | E | 64 | 62 | 0.14 | |||
65 | E | 64 | 62 | 0.14 | |||
66 | E | 32 | 31 | 0.04 | |||
66 | E | 32 | 31 | 0.04 |
A | B | C |
---|---|---|
0.01313 | 0.01313 | 0.00764 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.751 |
H2 | 0.000 | 0.000 | 1.845 |
C3 | 0.000 | 1.462 | 0.332 |
C4 | 1.266 | -0.731 | 0.332 |
C5 | -1.266 | -0.731 | 0.332 |
C6 | 0.706 | 1.930 | -0.768 |
C7 | 1.319 | -1.576 | -0.768 |
C8 | -2.024 | -0.354 | -0.768 |
C9 | -0.773 | 2.362 | 1.060 |
C10 | 2.432 | -0.512 | 1.060 |
C11 | -1.659 | -1.850 | 1.060 |
C12 | 0.636 | 3.267 | -1.135 |
C13 | 2.511 | -2.184 | -1.135 |
C14 | -3.148 | -1.083 | -1.135 |
C15 | -0.842 | 3.696 | 0.700 |
C16 | 3.622 | -1.119 | 0.700 |
C17 | -2.780 | -2.577 | 0.700 |
C18 | -0.137 | 4.154 | -0.404 |
C19 | 3.666 | -1.958 | -0.404 |
C20 | -3.529 | -2.196 | -0.404 |
H21 | 1.321 | 1.249 | -1.341 |
H22 | 0.421 | -1.768 | -1.341 |
H23 | -1.742 | 0.520 | -1.341 |
H24 | -1.332 | 2.008 | 1.918 |
H25 | 2.405 | 0.150 | 1.918 |
H26 | -1.073 | -2.157 | 1.918 |
H27 | 1.193 | 3.615 | -1.995 |
H28 | 2.534 | -2.840 | -1.995 |
H29 | -3.727 | -0.774 | -1.995 |
H30 | -1.446 | 4.380 | 1.280 |
H31 | 4.517 | -0.938 | 1.280 |
H32 | -3.070 | -3.443 | 1.280 |
H33 | -0.186 | 5.196 | -0.689 |
H34 | 4.593 | -2.437 | -0.689 |
H35 | -4.407 | -2.759 | -0.689 |
C1 | H2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | C15 | C16 | C17 | C18 | C19 | C20 | H21 | H22 | H23 | H24 | H25 | H26 | H27 | H28 | H29 | H30 | H31 | H32 | H33 | H34 | H35 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0933 | 1.5205 | 1.5205 | 1.5205 | 2.5557 | 2.5557 | 2.5557 | 2.5045 | 2.5045 | 2.5045 | 3.8259 | 3.8259 | 3.8259 | 3.7912 | 3.7912 | 3.7912 | 4.3138 | 4.3138 | 4.3138 | 2.7713 | 2.7713 | 2.7713 | 2.6767 | 2.6767 | 2.6767 | 4.6938 | 4.6938 | 4.6938 | 4.6433 | 4.6433 | 4.6433 | 5.3952 | 5.3952 | 5.3952 | H2 | 1.0933 | 2.1033 | 2.1033 | 2.1033 | 3.3242 | 3.3242 | 3.3242 | 2.6063 | 2.6063 | 2.6063 | 4.4674 | 4.4674 | 4.4674 | 3.9600 | 3.9600 | 3.9600 | 4.7256 | 4.7256 | 4.7256 | 3.6674 | 3.6674 | 3.6674 | 2.4104 | 2.4104 | 2.4104 | 5.4067 | 5.4067 | 5.4067 | 4.6475 | 4.6475 | 4.6475 | 5.7838 | 5.7838 | 5.7838 | C3 | 1.5205 | 2.1033 | 2.5316 | 2.5316 | 1.3886 | 3.4896 | 2.9333 | 1.3921 | 3.2155 | 3.7752 | 2.4119 | 4.6641 | 4.3050 | 2.4160 | 4.4623 | 4.9169 | 2.7945 | 5.0672 | 5.1351 | 2.1421 | 3.6615 | 2.5922 | 2.1414 | 3.1649 | 4.0940 | 3.3874 | 5.5086 | 4.9300 | 3.3926 | 5.2015 | 5.8634 | 3.8760 | 6.1104 | 6.1870 | C4 | 1.5205 | 2.1033 | 2.5316 | 2.5316 | 2.9333 | 1.3886 | 3.4896 | 3.7752 | 1.3921 | 3.2155 | 4.3050 | 2.4119 | 4.6641 | 4.9169 | 2.4160 | 4.4623 | 5.1351 | 2.7945 | 5.0672 | 2.5922 | 2.1421 | 3.6615 | 4.0940 | 2.1414 | 3.1649 | 4.9300 | 3.3874 | 5.5086 | 5.8634 | 3.3926 | 5.2015 | 6.1870 | 3.8760 | 6.1104 | C5 | 1.5205 | 2.1033 | 2.5316 | 2.5316 | 3.4896 | 2.9333 | 1.3886 | 3.2155 | 3.7752 | 1.3921 | 4.6641 | 4.3050 | 2.4119 | 4.4623 | 4.9169 | 2.4160 | 5.0672 | 5.1351 | 2.7945 | 3.6615 | 2.5922 | 2.1421 | 3.1649 | 4.0940 | 2.1414 | 5.5086 | 4.9300 | 3.3874 | 5.2015 | 5.8634 | 3.3926 | 6.1104 | 6.1870 | 3.8760 | C6 | 2.5557 | 3.3242 | 1.3886 | 2.9333 | 3.4896 | 3.5592 | 3.5592 | 2.3907 | 3.5051 | 4.8194 | 1.3884 | 4.5082 | 4.9049 | 2.7694 | 4.4669 | 5.8838 | 2.4058 | 4.9003 | 5.9231 | 1.0818 | 3.7530 | 2.8821 | 3.3722 | 3.6426 | 5.2040 | 2.1403 | 5.2540 | 5.3353 | 3.8511 | 5.1907 | 6.8790 | 3.3867 | 5.8470 | 6.9379 | C7 | 2.5557 | 3.3242 | 3.4896 | 1.3886 | 2.9333 | 3.5592 | 3.5592 | 4.8194 | 2.3907 | 3.5051 | 4.9049 | 1.3884 | 4.5082 | 5.8838 | 2.7694 | 4.4669 | 5.9231 | 2.4058 | 4.9003 | 2.8821 | 1.0818 | 3.7530 | 5.2040 | 3.3722 | 3.6426 | 5.3353 | 2.1403 | 5.2540 | 6.8790 | 3.8511 | 5.1907 | 6.9379 | 3.3867 | 5.8470 | C8 | 2.5557 | 3.3242 | 2.9333 | 3.4896 | 1.3886 | 3.5592 | 3.5592 | 3.5051 | 4.8194 | 2.3907 | 4.5082 | 4.9049 | 1.3884 | 4.4669 | 5.8838 | 2.7694 | 4.9003 | 5.9231 | 2.4058 | 3.7530 | 2.8821 | 1.0818 | 3.6426 | 5.2040 | 3.3722 | 5.2540 | 5.3353 | 2.1403 | 5.1907 | 6.8790 | 3.8511 | 5.8470 | 6.9379 | 3.3867 | C9 | 2.5045 | 2.6063 | 1.3921 | 3.7752 | 3.2155 | 2.3907 | 4.8194 | 3.5051 | 4.3048 | 4.3048 | 2.7608 | 6.0230 | 4.7250 | 1.3835 | 5.6179 | 5.3440 | 2.3997 | 6.3649 | 5.5239 | 3.3744 | 4.9243 | 3.1777 | 1.0834 | 3.9656 | 4.6100 | 3.8426 | 6.8801 | 5.2818 | 2.1390 | 6.2383 | 6.2470 | 3.3814 | 7.4082 | 6.5189 | C10 | 2.5045 | 2.6063 | 3.2155 | 1.3921 | 3.7752 | 3.5051 | 2.3907 | 4.8194 | 4.3048 | 4.3048 | 4.7250 | 2.7608 | 6.0230 | 5.3440 | 1.3835 | 5.6179 | 5.5239 | 2.3997 | 6.3649 | 3.1777 | 3.3744 | 4.9243 | 4.6100 | 1.0834 | 3.9656 | 5.2818 | 3.8426 | 6.8801 | 6.2470 | 2.1390 | 6.2383 | 6.5189 | 3.3814 | 7.4082 | C11 | 2.5045 | 2.6063 | 3.7752 | 3.2155 | 1.3921 | 4.8194 | 3.5051 | 2.3907 | 4.3048 | 4.3048 | 6.0230 | 4.7250 | 2.7608 | 5.6179 | 5.3440 | 1.3835 | 6.3649 | 5.5239 | 2.3997 | 4.9243 | 3.1777 | 3.3744 | 3.9656 | 4.6100 | 1.0834 | 6.8801 | 5.2818 | 3.8426 | 6.2383 | 6.2470 | 2.1390 | 7.4082 | 6.5189 | 3.3814 | C12 | 3.8259 | 4.4674 | 2.4119 | 4.3050 | 4.6641 | 1.3884 | 4.9049 | 4.5082 | 2.7608 | 4.7250 | 6.0230 | 5.7652 | 5.7652 | 2.3947 | 5.6140 | 7.0138 | 1.3847 | 6.0843 | 6.9080 | 2.1415 | 5.0442 | 3.6394 | 3.8442 | 4.7078 | 6.4547 | 1.0818 | 6.4534 | 6.0090 | 3.3775 | 6.2108 | 8.0370 | 2.1438 | 6.9565 | 7.8708 | C13 | 3.8259 | 4.4674 | 4.6641 | 2.4119 | 4.3050 | 4.5082 | 1.3884 | 4.9049 | 6.0230 | 2.7608 | 4.7250 | 5.7652 | 5.7652 | 7.0138 | 2.3947 | 5.6140 | 6.9080 | 1.3847 | 6.0843 | 3.6394 | 2.1415 | 5.0442 | 6.4547 | 3.8442 | 4.7078 | 6.0090 | 1.0818 | 6.4534 | 8.0370 | 3.3775 | 6.2108 | 7.8708 | 2.1438 | 6.9565 | C14 | 3.8259 | 4.4674 | 4.3050 | 4.6641 | 2.4119 | 4.9049 | 4.5082 | 1.3884 | 4.7250 | 6.0230 | 2.7608 | 5.7652 | 5.7652 | 5.6140 | 7.0138 | 2.3947 | 6.0843 | 6.9080 | 1.3847 | 5.0442 | 3.6394 | 2.1415 | 4.7078 | 6.4547 | 3.8442 | 6.4534 | 6.0090 | 1.0818 | 6.2108 | 8.0370 | 3.3775 | 6.9565 | 7.8708 | 2.1438 | C15 | 3.7912 | 3.9600 | 2.4160 | 4.9169 | 4.4623 | 2.7694 | 5.8838 | 4.4669 | 1.3835 | 5.3440 | 5.6179 | 2.3947 | 7.0138 | 5.6140 | 6.5659 | 6.5659 | 1.3876 | 7.3152 | 6.5687 | 3.8511 | 5.9679 | 3.8809 | 2.1388 | 4.9600 | 5.9833 | 3.3776 | 7.8349 | 5.9637 | 1.0818 | 7.1083 | 7.5010 | 2.1465 | 8.3116 | 7.5038 | C16 | 3.7912 | 3.9600 | 4.4623 | 2.4160 | 4.9169 | 4.4669 | 2.7694 | 5.8838 | 5.6179 | 1.3835 | 5.3440 | 5.6140 | 2.3947 | 7.0138 | 6.5659 | 6.5659 | 6.5687 | 1.3876 | 7.3152 | 3.8809 | 3.8511 | 5.9679 | 5.9833 | 2.1388 | 4.9600 | 5.9637 | 3.3776 | 7.8349 | 7.5010 | 1.0818 | 7.1083 | 7.5038 | 2.1465 | 8.3116 | C17 | 3.7912 | 3.9600 | 4.9169 | 4.4623 | 2.4160 | 5.8838 | 4.4669 | 2.7694 | 5.3440 | 5.6179 | 1.3835 | 7.0138 | 5.6140 | 2.3947 | 6.5659 | 6.5659 | 7.3152 | 6.5687 | 1.3876 | 5.9679 | 3.8809 | 3.8511 | 4.9600 | 5.9833 | 2.1388 | 7.8349 | 5.9637 | 3.3776 | 7.1083 | 7.5010 | 1.0818 | 8.3116 | 7.5038 | 2.1465 | C18 | 4.3138 | 4.7256 | 2.7945 | 5.1351 | 5.0672 | 2.4058 | 5.9231 | 4.9003 | 2.3997 | 5.5239 | 6.3649 | 1.3847 | 6.9080 | 6.0843 | 1.3876 | 6.5687 | 7.3152 | 7.1985 | 7.1985 | 3.3826 | 6.0214 | 4.0816 | 3.3802 | 5.2804 | 6.7895 | 2.1422 | 7.6540 | 6.3011 | 2.1454 | 7.1005 | 8.3157 | 1.0816 | 8.1173 | 8.1305 | C19 | 4.3138 | 4.7256 | 5.0672 | 2.7945 | 5.1351 | 4.9003 | 2.4058 | 5.9231 | 6.3649 | 2.3997 | 5.5239 | 6.0843 | 1.3847 | 6.9080 | 7.3152 | 1.3876 | 6.5687 | 7.1985 | 7.1985 | 4.0816 | 3.3826 | 6.0214 | 6.7895 | 3.3802 | 5.2804 | 6.3011 | 2.1422 | 7.6540 | 8.3157 | 2.1454 | 7.1005 | 8.1305 | 1.0816 | 8.1173 | C20 | 4.3138 | 4.7256 | 5.1351 | 5.0672 | 2.7945 | 5.9231 | 4.9003 | 2.4058 | 5.5239 | 6.3649 | 2.3997 | 6.9080 | 6.0843 | 1.3847 | 6.5687 | 7.3152 | 1.3876 | 7.1985 | 7.1985 | 6.0214 | 4.0816 | 3.3826 | 5.2804 | 6.7895 | 3.3802 | 7.6540 | 6.3011 | 2.1422 | 7.1005 | 8.3157 | 2.1454 | 8.1173 | 8.1305 | 1.0816 | H21 | 2.7713 | 3.6674 | 2.1421 | 2.5922 | 3.6615 | 1.0818 | 2.8821 | 3.7530 | 3.3744 | 3.1777 | 4.9243 | 2.1415 | 3.6394 | 5.0442 | 3.8511 | 3.8809 | 5.9679 | 3.3826 | 4.0816 | 6.0214 | 3.1481 | 3.1481 | 4.2696 | 3.6052 | 5.2863 | 2.4583 | 4.3151 | 5.4772 | 4.9329 | 4.6756 | 6.9397 | 4.2754 | 4.9714 | 7.0210 | H22 | 2.7713 | 3.6674 | 3.6615 | 2.1421 | 2.5922 | 3.7530 | 1.0818 | 2.8821 | 4.9243 | 3.3744 | 3.1777 | 5.0442 | 2.1415 | 3.6394 | 5.9679 | 3.8511 | 3.8809 | 6.0214 | 3.3826 | 4.0816 | 3.1481 | 3.1481 | 5.2863 | 4.2696 | 3.6052 | 5.4772 | 2.4583 | 4.3151 | 6.9397 | 4.9329 | 4.6756 | 7.0210 | 4.2754 | 4.9714 | H23 | 2.7713 | 3.6674 | 2.5922 | 3.6615 | 2.1421 | 2.8821 | 3.7530 | 1.0818 | 3.1777 | 4.9243 | 3.3744 | 3.6394 | 5.0442 | 2.1415 | 3.8809 | 5.9679 | 3.8511 | 4.0816 | 6.0214 | 3.3826 | 3.1481 | 3.1481 | 3.6052 | 5.2863 | 4.2696 | 4.3151 | 5.4772 | 2.4583 | 4.6756 | 6.9397 | 4.9329 | 4.9714 | 7.0210 | 4.2754 | H24 | 2.6767 | 2.4104 | 2.1414 | 4.0940 | 3.1649 | 3.3722 | 5.2040 | 3.6426 | 1.0834 | 4.6100 | 3.9656 | 3.8442 | 6.4547 | 4.7078 | 2.1388 | 5.9833 | 4.9600 | 3.3802 | 6.7895 | 5.2804 | 4.2696 | 5.2863 | 3.6052 | 4.1731 | 4.1731 | 4.9260 | 7.3319 | 5.3648 | 2.4597 | 6.5795 | 5.7563 | 4.2746 | 7.8519 | 6.2426 | H25 | 2.6767 | 2.4104 | 3.1649 | 2.1414 | 4.0940 | 3.6426 | 3.3722 | 5.2040 | 3.9656 | 1.0834 | 4.6100 | 4.7078 | 3.8442 | 6.4547 | 4.9600 | 2.1388 | 5.9833 | 5.2804 | 3.3802 | 6.7895 | 3.6052 | 4.2696 | 5.2863 | 4.1731 | 4.1731 | 5.3648 | 4.9260 | 7.3319 | 5.7563 | 2.4597 | 6.5795 | 6.2426 | 4.2746 | 7.8519 | H26 | 2.6767 | 2.4104 | 4.0940 | 3.1649 | 2.1414 | 5.2040 | 3.6426 | 3.3722 | 4.6100 | 3.9656 | 1.0834 | 6.4547 | 4.7078 | 3.8442 | 5.9833 | 4.9600 | 2.1388 | 6.7895 | 5.2804 | 3.3802 | 5.2863 | 3.6052 | 4.2696 | 4.1731 | 4.1731 | 7.3319 | 5.3648 | 4.9260 | 6.5795 | 5.7563 | 2.4597 | 7.8519 | 6.2426 | 4.2746 | H27 | 4.6938 | 5.4067 | 3.3874 | 4.9300 | 5.5086 | 2.1403 | 5.3353 | 5.2540 | 3.8426 | 5.2818 | 6.8801 | 1.0818 | 6.0090 | 6.4534 | 3.3776 | 5.9637 | 7.8349 | 2.1422 | 6.3011 | 7.6540 | 2.4583 | 5.4772 | 4.3151 | 4.9260 | 5.3648 | 7.3319 | 6.5931 | 6.5931 | 4.2751 | 6.5190 | 8.8719 | 2.4716 | 7.0632 | 8.5845 | H28 | 4.6938 | 5.4067 | 5.5086 | 3.3874 | 4.9300 | 5.2540 | 2.1403 | 5.3353 | 6.8801 | 3.8426 | 5.2818 | 6.4534 | 1.0818 | 6.0090 | 7.8349 | 3.3776 | 5.9637 | 7.6540 | 2.1422 | 6.3011 | 4.3151 | 2.4583 | 5.4772 | 7.3319 | 4.9260 | 5.3648 | 6.5931 | 6.5931 | 8.8719 | 4.2751 | 6.5190 | 8.5845 | 2.4716 | 7.0632 | H29 | 4.6938 | 5.4067 | 4.9300 | 5.5086 | 3.3874 | 5.3353 | 5.2540 | 2.1403 | 5.2818 | 6.8801 | 3.8426 | 6.0090 | 6.4534 | 1.0818 | 5.9637 | 7.8349 | 3.3776 | 6.3011 | 7.6540 | 2.1422 | 5.4772 | 4.3151 | 2.4583 | 5.3648 | 7.3319 | 4.9260 | 6.5931 | 6.5931 | 6.5190 | 8.8719 | 4.2751 | 7.0632 | 8.5845 | 2.4716 | H30 | 4.6433 | 4.6475 | 3.3926 | 5.8634 | 5.2015 | 3.8511 | 6.8790 | 5.1907 | 2.1390 | 6.2470 | 6.2383 | 3.3775 | 8.0370 | 6.2108 | 1.0818 | 7.5010 | 7.1083 | 2.1454 | 8.3157 | 7.1005 | 4.9329 | 6.9397 | 4.6756 | 2.4597 | 5.7563 | 6.5795 | 4.2751 | 8.8719 | 6.5190 | 7.9901 | 7.9901 | 2.4757 | 9.3180 | 7.9761 | H31 | 4.6433 | 4.6475 | 5.2015 | 3.3926 | 5.8634 | 5.1907 | 3.8511 | 6.8790 | 6.2383 | 2.1390 | 6.2470 | 6.2108 | 3.3775 | 8.0370 | 7.1083 | 1.0818 | 7.5010 | 7.1005 | 2.1454 | 8.3157 | 4.6756 | 4.9329 | 6.9397 | 6.5795 | 2.4597 | 5.7563 | 6.5190 | 4.2751 | 8.8719 | 7.9901 | 7.9901 | 7.9761 | 2.4757 | 9.3180 | H32 | 4.6433 | 4.6475 | 5.8634 | 5.2015 | 3.3926 | 6.8790 | 5.1907 | 3.8511 | 6.2470 | 6.2383 | 2.1390 | 8.0370 | 6.2108 | 3.3775 | 7.5010 | 7.1083 | 1.0818 | 8.3157 | 7.1005 | 2.1454 | 6.9397 | 4.6756 | 4.9329 | 5.7563 | 6.5795 | 2.4597 | 8.8719 | 6.5190 | 4.2751 | 7.9901 | 7.9901 | 9.3180 | 7.9761 | 2.4757 | H33 | 5.3952 | 5.7838 | 3.8760 | 6.1870 | 6.1104 | 3.3867 | 6.9379 | 5.8470 | 3.3814 | 6.5189 | 7.4082 | 2.1438 | 7.8708 | 6.9565 | 2.1465 | 7.5038 | 8.3116 | 1.0816 | 8.1305 | 8.1173 | 4.2754 | 7.0210 | 4.9714 | 4.2746 | 6.2426 | 7.8519 | 2.4716 | 8.5845 | 7.0632 | 2.4757 | 7.9761 | 9.3180 | 9.0058 | 9.0058 | H34 | 5.3952 | 5.7838 | 6.1104 | 3.8760 | 6.1870 | 5.8470 | 3.3867 | 6.9379 | 7.4082 | 3.3814 | 6.5189 | 6.9565 | 2.1438 | 7.8708 | 8.3116 | 2.1465 | 7.5038 | 8.1173 | 1.0816 | 8.1305 | 4.9714 | 4.2754 | 7.0210 | 7.8519 | 4.2746 | 6.2426 | 7.0632 | 2.4716 | 8.5845 | 9.3180 | 2.4757 | 7.9761 | 9.0058 | 9.0058 | H35 | 5.3952 | 5.7838 | 6.1870 | 6.1104 | 3.8760 | 6.9379 | 5.8470 | 3.3867 | 6.5189 | 7.4082 | 3.3814 | 7.8708 | 6.9565 | 2.1438 | 7.5038 | 8.3116 | 2.1465 | 8.1305 | 8.1173 | 1.0816 | 7.0210 | 4.9714 | 4.2754 | 6.2426 | 7.8519 | 4.2746 | 8.5845 | 7.0632 | 2.4716 | 7.9761 | 9.3180 | 2.4757 | 9.0058 | 9.0058 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 122.865 | C1 | C3 | C9 | 118.535 | |
C1 | C4 | C7 | 122.865 | C1 | C4 | C10 | 118.535 | |
C1 | C5 | C8 | 122.865 | C1 | C5 | C11 | 118.535 | |
H2 | C1 | C3 | 106.002 | H2 | C1 | C4 | 106.002 | |
H2 | C1 | C5 | 106.002 | C3 | C1 | C4 | 112.706 | |
C3 | C1 | C5 | 112.706 | C3 | C6 | C12 | 120.578 | |
C3 | C6 | H21 | 119.726 | C3 | C9 | C15 | 121.017 | |
C3 | C9 | H24 | 119.251 | C4 | C1 | C5 | 112.706 | |
C4 | C7 | C13 | 120.578 | C4 | C7 | H22 | 119.726 | |
C4 | C10 | C16 | 121.017 | C4 | C10 | H25 | 119.251 | |
C5 | C8 | C14 | 120.578 | C5 | C8 | H23 | 119.726 | |
C5 | C11 | C17 | 121.017 | C5 | C11 | H26 | 119.251 | |
C6 | C3 | C9 | 118.571 | C6 | C12 | C18 | 120.352 | |
C6 | C12 | H27 | 119.577 | C7 | C4 | C10 | 118.571 | |
C7 | C13 | C19 | 120.352 | C7 | C13 | H28 | 119.577 | |
C8 | C5 | C11 | 118.571 | C8 | C14 | C20 | 120.352 | |
C8 | C14 | H29 | 119.577 | C9 | C15 | C18 | 119.991 | |
C9 | C15 | H30 | 119.875 | C10 | C16 | C19 | 119.991 | |
C10 | C16 | H31 | 119.875 | C11 | C17 | C20 | 119.991 | |
C11 | C17 | H32 | 119.875 | C12 | C5 | H21 | 26.472 | |
C12 | C18 | C15 | 119.491 | C12 | C18 | H33 | 120.249 | |
C13 | C7 | H22 | 119.695 | C13 | C19 | C16 | 119.491 | |
C13 | C19 | H34 | 120.249 | C14 | C8 | H23 | 119.695 | |
C14 | C20 | C17 | 119.491 | C14 | C20 | H35 | 120.249 | |
C15 | C9 | H24 | 119.732 | C15 | C18 | H33 | 120.259 | |
C16 | C10 | H25 | 119.732 | C16 | C19 | H34 | 120.259 | |
C17 | C11 | H26 | 119.732 | C17 | C20 | H35 | 120.259 | |
C18 | C12 | H27 | 120.071 | C18 | C15 | H30 | 120.133 | |
C19 | C13 | H28 | 120.071 | C19 | C16 | H31 | 120.133 | |
C20 | C14 | H29 | 120.071 | C20 | C17 | H32 | 120.133 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.096 | |||
2 | H | 0.141 | |||
3 | C | 0.020 | |||
4 | C | 0.020 | |||
5 | C | 0.020 | |||
6 | C | -0.136 | |||
7 | C | -0.136 | |||
8 | C | -0.136 | |||
9 | C | -0.140 | |||
10 | C | -0.140 | |||
11 | C | -0.140 | |||
12 | C | -0.122 | |||
13 | C | -0.122 | |||
14 | C | -0.122 | |||
15 | C | -0.115 | |||
16 | C | -0.115 | |||
17 | C | -0.115 | |||
18 | C | -0.124 | |||
19 | C | -0.124 | |||
20 | C | -0.124 | |||
21 | H | 0.137 | |||
22 | H | 0.137 | |||
23 | H | 0.137 | |||
24 | H | 0.119 | |||
25 | H | 0.119 | |||
26 | H | 0.119 | |||
27 | H | 0.115 | |||
28 | H | 0.115 | |||
29 | H | 0.115 | |||
30 | H | 0.113 | |||
31 | H | 0.113 | |||
32 | H | 0.113 | |||
33 | H | 0.116 | |||
34 | H | 0.116 | |||
35 | H | 0.116 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.036 | 0.036 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 32.606 | 0.008 | 0.003 |
y | 0.008 | 32.602 | -0.004 |
z | 0.003 | -0.004 | 25.060 |
<r2> | 1385.752 |
---|---|
(<r2>)1/2 | 37.226 |