Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -463.377104 |
Energy at 298.15K | -463.387016 |
HF Energy | -463.377104 |
Nuclear repulsion energy | 612.060301 |
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 | 3169 | 3066 | 2.41 | |||
2 | A | 3150 | 3047 | 15.39 | |||
3 | A | 3145 | 3043 | 0.41 | |||
4 | A | 3129 | 3027 | 0.02 | |||
5 | A | 3127 | 3025 | 0.35 | |||
6 | A | 1691 | 1636 | 1.91 | |||
7 | A | 1630 | 1577 | 3.74 | |||
8 | A | 1576 | 1525 | 1.76 | |||
9 | A | 1479 | 1431 | 0.02 | |||
10 | A | 1453 | 1406 | 0.02 | |||
11 | A | 1416 | 1370 | 1.03 | |||
12 | A | 1272 | 1231 | 0.02 | |||
13 | A | 1263 | 1222 | 0.03 | |||
14 | A | 1219 | 1180 | 0.35 | |||
15 | A | 1061 | 1027 | 1.09 | |||
16 | A | 1014 | 981 | 0.41 | |||
17 | A | 1005 | 973 | 0.16 | |||
18 | A | 966 | 935 | 0.35 | |||
19 | A | 911 | 882 | 13.40 | |||
20 | A | 899 | 870 | 0.87 | |||
21 | A | 829 | 802 | 4.11 | |||
22 | A | 788 | 762 | 0.46 | |||
23 | A | 731 | 707 | 73.43 | |||
24 | A | 653 | 632 | 2.67 | |||
25 | A | 585 | 566 | 0.08 | |||
26 | A | 431 | 417 | 6.43 | |||
27 | A | 389 | 376 | 5.18 | |||
28 | A | 362 | 350 | 1.09 | |||
29 | A | 299 | 289 | 2.18 | |||
30 | A | 128 | 123 | 1.16 | |||
31 | A | 71 | 69 | 0.01 | |||
32 | B | 3168 | 3065 | 56.36 | |||
33 | B | 3150 | 3048 | 48.86 | |||
34 | B | 3144 | 3042 | 3.39 | |||
35 | B | 3130 | 3029 | 2.08 | |||
36 | B | 3126 | 3024 | 17.65 | |||
37 | B | 1662 | 1608 | 10.20 | |||
38 | B | 1631 | 1578 | 91.00 | |||
39 | B | 1556 | 1506 | 27.95 | |||
40 | B | 1483 | 1435 | 3.87 | |||
41 | B | 1423 | 1377 | 4.93 | |||
42 | B | 1348 | 1304 | 2.26 | |||
43 | B | 1276 | 1234 | 12.04 | |||
44 | B | 1251 | 1211 | 0.75 | |||
45 | B | 1126 | 1089 | 2.49 | |||
46 | B | 1048 | 1014 | 2.44 | |||
47 | B | 1011 | 978 | 0.81 | |||
48 | B | 1004 | 972 | 2.95 | |||
49 | B | 943 | 912 | 5.40 | |||
50 | B | 927 | 897 | 1.24 | |||
51 | B | 886 | 857 | 13.16 | |||
52 | B | 820 | 793 | 51.30 | |||
53 | B | 753 | 729 | 12.36 | |||
54 | B | 666 | 644 | 9.54 | |||
55 | B | 598 | 579 | 14.57 | |||
56 | B | 589 | 570 | 9.88 | |||
57 | B | 428 | 414 | 1.14 | |||
58 | B | 361 | 349 | 1.23 | |||
59 | B | 286 | 277 | 0.57 | |||
60 | B | 161 | 156 | 2.96 |
A | B | C |
---|---|---|
0.06694 | 0.02485 | 0.01968 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.515 | 1.127 | -0.093 |
C2 | 1.214 | 2.525 | -0.305 |
C3 | 0.034 | 3.155 | -0.177 |
C4 | -1.214 | 2.526 | 0.199 |
C5 | -1.514 | 1.220 | 0.305 |
C6 | -0.740 | -0.016 | 0.067 |
C7 | 0.740 | 0.016 | 0.067 |
C8 | 1.514 | -1.220 | 0.305 |
C9 | 1.214 | -2.526 | 0.199 |
C10 | -0.034 | -3.155 | -0.177 |
C11 | -1.214 | -2.525 | -0.305 |
C12 | -1.515 | -1.127 | -0.093 |
H13 | 2.582 | 0.942 | -0.079 |
H14 | 2.078 | 3.128 | -0.557 |
H15 | -0.000 | 4.226 | -0.331 |
H16 | -2.025 | 3.214 | 0.404 |
H17 | -2.538 | 1.008 | 0.590 |
H18 | 2.538 | -1.008 | 0.590 |
H19 | 2.025 | -3.214 | 0.404 |
H20 | 0.000 | -4.226 | -0.331 |
H21 | -2.078 | -3.128 | -0.557 |
H22 | -2.582 | -0.942 | -0.079 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4458 | 2.5118 | 3.0800 | 3.0566 | 2.5336 | 1.3639 | 2.3812 | 3.6770 | 4.5543 | 4.5641 | 3.7768 | 1.0836 | 2.1295 | 3.4572 | 4.1397 | 4.1119 | 2.4640 | 4.3996 | 5.5682 | 5.5886 | 4.5902 | C2 | 1.4458 | 1.3427 | 2.4789 | 3.0847 | 3.2273 | 2.5801 | 3.8069 | 5.0761 | 5.8166 | 5.6034 | 4.5641 | 2.1055 | 1.0837 | 2.0892 | 3.3865 | 4.1447 | 3.8778 | 5.8398 | 6.8591 | 6.5465 | 5.1459 | C3 | 2.5118 | 1.3427 | 1.4471 | 2.5242 | 3.2733 | 3.2257 | 4.6435 | 5.8135 | 6.3094 | 5.8166 | 4.5543 | 3.3763 | 2.0792 | 1.0826 | 2.1410 | 3.4372 | 4.9174 | 6.6980 | 7.3818 | 6.6389 | 4.8616 | C4 | 3.0800 | 2.4789 | 1.4471 | 1.3438 | 2.5893 | 3.1829 | 4.6351 | 5.6044 | 5.8135 | 5.0761 | 3.6770 | 4.1227 | 3.4308 | 2.1547 | 1.0841 | 2.0522 | 5.1684 | 6.5940 | 6.8800 | 5.7690 | 3.7381 | C5 | 3.0566 | 3.0847 | 2.5242 | 1.3438 | 1.4783 | 2.5665 | 3.8892 | 4.6351 | 4.6435 | 3.8069 | 2.3812 | 4.1239 | 4.1579 | 3.4248 | 2.0608 | 1.0838 | 4.6329 | 5.6748 | 5.6883 | 4.4686 | 2.4420 | C6 | 2.5336 | 3.2273 | 3.2733 | 2.5893 | 1.4783 | 1.4805 | 2.5665 | 3.1829 | 3.2257 | 2.5801 | 1.3639 | 3.4610 | 4.2684 | 4.3245 | 3.4933 | 2.1342 | 3.4643 | 4.2412 | 4.2923 | 3.4440 | 2.0668 | C7 | 1.3639 | 2.5801 | 3.2257 | 3.1829 | 2.5665 | 1.4805 | 1.4783 | 2.5893 | 3.2733 | 3.2273 | 2.5336 | 2.0668 | 3.4440 | 4.2923 | 4.2412 | 3.4643 | 2.1342 | 3.4933 | 4.3245 | 4.2684 | 3.4610 | C8 | 2.3812 | 3.8069 | 4.6435 | 4.6351 | 3.8892 | 2.5665 | 1.4783 | 1.3438 | 2.5242 | 3.0847 | 3.0566 | 2.4420 | 4.4686 | 5.6883 | 5.6748 | 4.6329 | 1.0838 | 2.0608 | 3.4248 | 4.1579 | 4.1239 | C9 | 3.6770 | 5.0761 | 5.8135 | 5.6044 | 4.6351 | 3.1829 | 2.5893 | 1.3438 | 1.4471 | 2.4789 | 3.0800 | 3.7381 | 5.7690 | 6.8800 | 6.5940 | 5.1684 | 2.0522 | 1.0841 | 2.1547 | 3.4308 | 4.1227 | C10 | 4.5543 | 5.8166 | 6.3094 | 5.8135 | 4.6435 | 3.2257 | 3.2733 | 2.5242 | 1.4471 | 1.3427 | 2.5118 | 4.8616 | 6.6389 | 7.3818 | 6.6980 | 4.9174 | 3.4372 | 2.1410 | 1.0826 | 2.0792 | 3.3763 | C11 | 4.5641 | 5.6034 | 5.8166 | 5.0761 | 3.8069 | 2.5801 | 3.2273 | 3.0847 | 2.4789 | 1.3427 | 1.4458 | 5.1459 | 6.5465 | 6.8591 | 5.8398 | 3.8778 | 4.1447 | 3.3865 | 2.0892 | 1.0837 | 2.1055 | C12 | 3.7768 | 4.5641 | 4.5543 | 3.6770 | 2.3812 | 1.3639 | 2.5336 | 3.0566 | 3.0800 | 2.5118 | 1.4458 | 4.5902 | 5.5886 | 5.5682 | 4.3996 | 2.4640 | 4.1119 | 4.1397 | 3.4572 | 2.1295 | 1.0836 | H13 | 1.0836 | 2.1055 | 3.3763 | 4.1227 | 4.1239 | 3.4610 | 2.0668 | 2.4420 | 3.7381 | 4.8616 | 5.1459 | 4.5902 | 2.2940 | 4.1855 | 5.1605 | 5.1643 | 2.0614 | 4.2207 | 5.7821 | 6.2058 | 5.4975 | H14 | 2.1295 | 1.0837 | 2.0792 | 3.4308 | 4.1579 | 4.2684 | 3.4440 | 4.4686 | 5.7690 | 6.6389 | 6.5465 | 5.5886 | 2.2940 | 2.3615 | 4.2157 | 5.2078 | 4.3162 | 6.4146 | 7.6447 | 7.5106 | 6.2058 | H15 | 3.4572 | 2.0892 | 1.0826 | 2.1547 | 3.4248 | 4.3245 | 4.2923 | 5.6883 | 6.8800 | 7.3818 | 6.8591 | 5.5682 | 4.1855 | 2.3615 | 2.3801 | 4.2005 | 5.8888 | 7.7456 | 8.4512 | 7.6447 | 5.7821 | H16 | 4.1397 | 3.3865 | 2.1410 | 1.0841 | 2.0608 | 3.4933 | 4.2412 | 5.6748 | 6.5940 | 6.6980 | 5.8398 | 4.3996 | 5.1605 | 4.2157 | 2.3801 | 2.2729 | 6.2197 | 7.5984 | 7.7456 | 6.4146 | 4.2207 | H17 | 4.1119 | 4.1447 | 3.4372 | 2.0522 | 1.0838 | 2.1342 | 3.4643 | 4.6329 | 5.1684 | 4.9174 | 3.8778 | 2.4640 | 5.1643 | 5.2078 | 4.2005 | 2.2729 | 5.4614 | 6.2197 | 5.8888 | 4.3162 | 2.0614 | H18 | 2.4640 | 3.8778 | 4.9174 | 5.1684 | 4.6329 | 3.4643 | 2.1342 | 1.0838 | 2.0522 | 3.4372 | 4.1447 | 4.1119 | 2.0614 | 4.3162 | 5.8888 | 6.2197 | 5.4614 | 2.2729 | 4.2005 | 5.2078 | 5.1643 | H19 | 4.3996 | 5.8398 | 6.6980 | 6.5940 | 5.6748 | 4.2412 | 3.4933 | 2.0608 | 1.0841 | 2.1410 | 3.3865 | 4.1397 | 4.2207 | 6.4146 | 7.7456 | 7.5984 | 6.2197 | 2.2729 | 2.3801 | 4.2157 | 5.1605 | H20 | 5.5682 | 6.8591 | 7.3818 | 6.8800 | 5.6883 | 4.2923 | 4.3245 | 3.4248 | 2.1547 | 1.0826 | 2.0892 | 3.4572 | 5.7821 | 7.6447 | 8.4512 | 7.7456 | 5.8888 | 4.2005 | 2.3801 | 2.3615 | 4.1855 | H21 | 5.5886 | 6.5465 | 6.6389 | 5.7690 | 4.4686 | 3.4440 | 4.2684 | 4.1579 | 3.4308 | 2.0792 | 1.0837 | 2.1295 | 6.2058 | 7.5106 | 7.6447 | 6.4146 | 4.3162 | 5.2078 | 4.2157 | 2.3615 | 2.2940 | H22 | 4.5902 | 5.1459 | 4.8616 | 3.7381 | 2.4420 | 2.0668 | 3.4610 | 4.1239 | 4.1227 | 3.3763 | 2.1055 | 1.0836 | 5.4975 | 6.2058 | 5.7821 | 4.2207 | 2.0614 | 5.1643 | 5.1605 | 4.1855 | 2.2940 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 128.485 | C1 | C2 | H14 | 113.912 | |
C1 | C7 | C6 | 125.885 | C1 | C7 | C8 | 113.755 | |
C2 | C1 | C7 | 133.338 | C2 | C1 | H13 | 111.902 | |
C2 | C3 | C4 | 125.345 | C2 | C3 | H15 | 118.560 | |
C3 | C2 | H14 | 117.544 | C3 | C4 | C5 | 129.462 | |
C3 | C4 | H16 | 114.774 | C4 | C3 | H15 | 116.061 | |
C4 | C5 | C6 | 133.064 | C4 | C5 | H17 | 115.003 | |
C5 | C4 | H16 | 115.752 | C5 | C6 | C7 | 120.321 | |
C5 | C6 | C12 | 113.755 | C6 | C5 | H17 | 111.892 | |
C6 | C7 | C8 | 120.321 | C6 | C12 | C11 | 133.338 | |
C6 | C12 | H22 | 114.750 | C7 | C1 | H13 | 114.750 | |
C7 | C6 | C12 | 125.885 | C7 | C8 | C9 | 133.064 | |
C7 | C8 | H18 | 111.892 | C8 | C9 | C10 | 129.462 | |
C8 | C9 | H19 | 115.752 | C9 | C8 | H18 | 115.003 | |
C9 | C10 | C11 | 125.345 | C9 | C10 | H20 | 116.061 | |
C10 | C9 | H19 | 114.774 | C10 | C11 | C12 | 128.485 | |
C10 | C11 | H21 | 117.544 | C11 | C10 | H20 | 118.560 | |
C11 | C12 | H22 | 111.902 | C12 | C11 | H21 | 113.912 |