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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -349.777529 |
Energy at 298.15K | -349.789825 |
HF Energy | -349.777529 |
Nuclear repulsion energy | 409.243939 |
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' | 3121 | 3088 | 25.34 | |||
2 | A' | 3098 | 3066 | 7.07 | |||
3 | A' | 3082 | 3050 | 13.13 | |||
4 | A' | 3037 | 3005 | 40.71 | |||
5 | A' | 2964 | 2933 | 80.69 | |||
6 | A' | 2960 | 2929 | 15.77 | |||
7 | A' | 2950 | 2919 | 8.53 | |||
8 | A' | 1610 | 1593 | 6.42 | |||
9 | A' | 1489 | 1474 | 13.19 | |||
10 | A' | 1477 | 1461 | 9.89 | |||
11 | A' | 1460 | 1445 | 0.73 | |||
12 | A' | 1448 | 1433 | 0.24 | |||
13 | A' | 1372 | 1357 | 3.05 | |||
14 | A' | 1336 | 1322 | 1.67 | |||
15 | A' | 1272 | 1259 | 0.38 | |||
16 | A' | 1199 | 1186 | 0.52 | |||
17 | A' | 1172 | 1159 | 0.18 | |||
18 | A' | 1082 | 1071 | 9.63 | |||
19 | A' | 1033 | 1022 | 1.93 | |||
20 | A' | 1028 | 1017 | 2.27 | |||
21 | A' | 991 | 981 | 0.17 | |||
22 | A' | 942 | 932 | 0.03 | |||
23 | A' | 889 | 880 | 0.26 | |||
24 | A' | 871 | 861 | 2.32 | |||
25 | A' | 804 | 796 | 0.23 | |||
26 | A' | 735 | 727 | 24.04 | |||
27 | A' | 688 | 681 | 47.24 | |||
28 | A' | 580 | 574 | 5.16 | |||
29 | A' | 491 | 486 | 9.69 | |||
30 | A' | 302 | 299 | 0.02 | |||
31 | A' | 268 | 266 | 0.65 | |||
32 | A' | 99 | 98 | 0.38 | |||
33 | A" | 3107 | 3075 | 48.72 | |||
34 | A" | 3083 | 3051 | 8.81 | |||
35 | A" | 3030 | 2998 | 64.22 | |||
36 | A" | 3002 | 2970 | 14.80 | |||
37 | A" | 2979 | 2948 | 1.09 | |||
38 | A" | 1589 | 1573 | 0.97 | |||
39 | A" | 1468 | 1452 | 8.65 | |||
40 | A" | 1447 | 1432 | 6.79 | |||
41 | A" | 1352 | 1338 | 0.14 | |||
42 | A" | 1321 | 1307 | 0.47 | |||
43 | A" | 1290 | 1277 | 0.21 | |||
44 | A" | 1216 | 1204 | 0.34 | |||
45 | A" | 1152 | 1140 | 0.04 | |||
46 | A" | 1095 | 1084 | 5.38 | |||
47 | A" | 1044 | 1033 | 1.38 | |||
48 | A" | 912 | 903 | 0.00 | |||
49 | A" | 852 | 843 | 0.86 | |||
50 | A" | 815 | 807 | 0.04 | |||
51 | A" | 723 | 716 | 1.77 | |||
52 | A" | 617 | 610 | 0.04 | |||
53 | A" | 397 | 393 | 0.00 | |||
54 | A" | 335 | 331 | 0.07 | |||
55 | A" | 234 | 232 | 0.00 | |||
56 | A" | 86 | 85 | 0.01 | |||
57 | A" | 38 | 38 | 0.01 |
A | B | C |
---|---|---|
0.14471 | 0.02823 | 0.02525 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.390 | -0.748 | 1.207 |
C2 | 0.390 | -2.148 | 1.210 |
C3 | 0.390 | -2.854 | 0.000 |
C4 | 0.390 | -2.148 | -1.210 |
C5 | 0.390 | -0.748 | -1.207 |
C6 | 0.390 | -0.027 | 0.000 |
C7 | 0.349 | 1.488 | 0.000 |
C8 | -1.086 | 2.052 | 0.000 |
C9 | -1.121 | 3.585 | 0.000 |
H10 | 0.396 | -0.205 | 2.158 |
H11 | 0.395 | -2.690 | 2.160 |
H12 | 0.394 | -3.947 | 0.000 |
H13 | 0.395 | -2.690 | -2.160 |
H14 | 0.396 | -0.205 | -2.158 |
H15 | 0.887 | 1.872 | 0.883 |
H16 | 0.887 | 1.872 | -0.883 |
H17 | -1.625 | 1.664 | -0.881 |
H18 | -1.625 | 1.664 | 0.881 |
H19 | -2.155 | 3.962 | 0.000 |
H20 | -0.616 | 3.996 | 0.888 |
H21 | -0.616 | 3.996 | -0.888 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4001 | 2.4270 | 2.7926 | 2.4133 | 1.4059 | 2.5412 | 3.3875 | 4.7449 | 1.0952 | 2.1631 | 3.4192 | 3.8865 | 3.4078 | 2.6867 | 3.3886 | 3.7730 | 3.1597 | 5.4883 | 4.8606 | 5.2831 | C2 | 1.4001 | 1.4005 | 2.4194 | 2.7926 | 2.4422 | 3.8323 | 4.6133 | 6.0509 | 2.1622 | 1.0939 | 2.1680 | 3.4131 | 3.8878 | 4.0643 | 4.5600 | 4.7919 | 4.3243 | 6.7289 | 6.2348 | 6.5704 | C3 | 2.4270 | 1.4005 | 1.4005 | 2.4270 | 2.8272 | 4.3420 | 5.1229 | 6.6135 | 3.4165 | 2.1664 | 1.0935 | 2.1664 | 3.4165 | 4.8338 | 4.8338 | 5.0244 | 5.0244 | 7.2757 | 6.9805 | 6.9805 | C4 | 2.7926 | 2.4194 | 1.4005 | 1.4001 | 2.4422 | 3.8323 | 4.6133 | 6.0509 | 3.8878 | 3.4131 | 2.1680 | 1.0939 | 2.1622 | 4.5600 | 4.0643 | 4.3243 | 4.7919 | 6.7289 | 6.5704 | 6.2348 | C5 | 2.4133 | 2.7926 | 2.4270 | 1.4001 | 1.4059 | 2.5412 | 3.3875 | 4.7449 | 3.4078 | 3.8865 | 3.4192 | 2.1631 | 1.0952 | 3.3886 | 2.6867 | 3.1597 | 3.7730 | 5.4883 | 5.2831 | 4.8606 | C6 | 1.4059 | 2.4422 | 2.8272 | 2.4422 | 1.4059 | 1.5152 | 2.5493 | 3.9148 | 2.1650 | 3.4290 | 3.9207 | 3.4290 | 2.1650 | 2.1527 | 2.1527 | 2.7736 | 2.7736 | 4.7315 | 4.2410 | 4.2410 | C7 | 2.5412 | 3.8323 | 4.3420 | 3.8323 | 2.5412 | 1.5152 | 1.5421 | 2.5609 | 2.7428 | 4.7033 | 5.4355 | 4.7033 | 2.7428 | 1.1035 | 1.1035 | 2.1687 | 2.1687 | 3.5202 | 2.8307 | 2.8307 | C8 | 3.3875 | 4.6133 | 5.1229 | 4.6133 | 3.3875 | 2.5493 | 1.5421 | 1.5334 | 3.4562 | 5.4169 | 6.1789 | 5.4169 | 3.4562 | 2.1695 | 2.1695 | 1.1030 | 1.1030 | 2.1891 | 2.1890 | 2.1890 | C9 | 4.7449 | 6.0509 | 6.6135 | 6.0509 | 4.7449 | 3.9148 | 2.5609 | 1.5334 | 4.6172 | 6.8069 | 7.6829 | 6.8069 | 4.6172 | 2.7831 | 2.7831 | 2.1725 | 2.1725 | 1.1004 | 1.1015 | 1.1015 | H10 | 1.0952 | 2.1622 | 3.4165 | 3.8878 | 3.4078 | 2.1650 | 2.7428 | 3.4562 | 4.6172 | 2.4848 | 4.3199 | 4.9817 | 4.3152 | 2.4858 | 3.7154 | 4.0999 | 3.0341 | 5.3411 | 4.5042 | 5.2870 | H11 | 2.1631 | 1.0939 | 2.1664 | 3.4131 | 3.8865 | 3.4290 | 4.7033 | 5.4169 | 6.8069 | 2.4848 | 2.4996 | 4.3204 | 4.9817 | 4.7628 | 5.5062 | 5.6818 | 4.9669 | 7.4444 | 6.8808 | 7.4175 | H12 | 3.4192 | 2.1680 | 1.0935 | 2.1680 | 3.4192 | 3.9207 | 5.4355 | 6.1789 | 7.6829 | 4.3199 | 2.4996 | 2.4996 | 4.3199 | 5.9071 | 5.9071 | 6.0279 | 6.0279 | 8.3101 | 8.0568 | 8.0568 | H13 | 3.8865 | 3.4131 | 2.1664 | 1.0939 | 2.1631 | 3.4290 | 4.7033 | 5.4169 | 6.8069 | 4.9817 | 4.3204 | 2.4996 | 2.4848 | 5.5062 | 4.7628 | 4.9669 | 5.6818 | 7.4444 | 7.4175 | 6.8808 | H14 | 3.4078 | 3.8878 | 3.4165 | 2.1622 | 1.0952 | 2.1650 | 2.7428 | 3.4562 | 4.6172 | 4.3152 | 4.9817 | 4.3199 | 2.4848 | 3.7154 | 2.4858 | 3.0341 | 4.0999 | 5.3411 | 5.2870 | 4.5042 | H15 | 2.6867 | 4.0643 | 4.8338 | 4.5600 | 3.3886 | 2.1527 | 1.1035 | 2.1695 | 2.7831 | 2.4858 | 4.7628 | 5.9071 | 5.5062 | 3.7154 | 1.7669 | 3.0767 | 2.5205 | 3.7948 | 2.6021 | 3.1479 | H16 | 3.3886 | 4.5600 | 4.8338 | 4.0643 | 2.6867 | 2.1527 | 1.1035 | 2.1695 | 2.7831 | 3.7154 | 5.5062 | 5.9071 | 4.7628 | 2.4858 | 1.7669 | 2.5205 | 3.0767 | 3.7948 | 3.1479 | 2.6021 | H17 | 3.7730 | 4.7919 | 5.0244 | 4.3243 | 3.1597 | 2.7736 | 2.1687 | 1.1030 | 2.1725 | 4.0999 | 5.6818 | 6.0279 | 4.9669 | 3.0341 | 3.0767 | 2.5205 | 1.7620 | 2.5180 | 3.0965 | 2.5414 | H18 | 3.1597 | 4.3243 | 5.0244 | 4.7919 | 3.7730 | 2.7736 | 2.1687 | 1.1030 | 2.1725 | 3.0341 | 4.9669 | 6.0279 | 5.6818 | 4.0999 | 2.5205 | 3.0767 | 1.7620 | 2.5180 | 2.5414 | 3.0965 | H19 | 5.4883 | 6.7289 | 7.2757 | 6.7289 | 5.4883 | 4.7315 | 3.5202 | 2.1891 | 1.1004 | 5.3411 | 7.4444 | 8.3101 | 7.4444 | 5.3411 | 3.7948 | 3.7948 | 2.5180 | 2.5180 | 1.7769 | 1.7769 | H20 | 4.8606 | 6.2348 | 6.9805 | 6.5704 | 5.2831 | 4.2410 | 2.8307 | 2.1890 | 1.1015 | 4.5042 | 6.8808 | 8.0568 | 7.4175 | 5.2870 | 2.6021 | 3.1479 | 3.0965 | 2.5414 | 1.7769 | 1.7762 | H21 | 5.2831 | 6.5704 | 6.9805 | 6.2348 | 4.8606 | 4.2410 | 2.8307 | 2.1890 | 1.1015 | 5.2870 | 7.4175 | 8.0568 | 6.8808 | 4.5042 | 3.1479 | 2.6021 | 2.5414 | 3.0965 | 1.7769 | 1.7762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.132 | C1 | C2 | H11 | 119.793 | |
C1 | C6 | C5 | 118.249 | C1 | C6 | C7 | 120.864 | |
C2 | C1 | C6 | 121.001 | C2 | C1 | H10 | 119.613 | |
C2 | C3 | C4 | 119.486 | C2 | C3 | H12 | 120.257 | |
C3 | C2 | H11 | 120.075 | C3 | C4 | C5 | 120.132 | |
C3 | C4 | H13 | 120.075 | C4 | C3 | H12 | 120.257 | |
C4 | C5 | C6 | 121.001 | C4 | C5 | H14 | 119.613 | |
C5 | C4 | H13 | 119.793 | C5 | C6 | C7 | 120.864 | |
C6 | C1 | H10 | 119.386 | C6 | C5 | H14 | 119.386 | |
C6 | C7 | C8 | 112.989 | C6 | C7 | H15 | 109.581 | |
C6 | C7 | H16 | 109.581 | C7 | C8 | C9 | 112.749 | |
C7 | C8 | H17 | 109.016 | C7 | C8 | H18 | 109.016 | |
C8 | C7 | H15 | 109.048 | C8 | C7 | H16 | 109.048 | |
C8 | C9 | H19 | 111.375 | C8 | C9 | H20 | 111.301 | |
C8 | C9 | H21 | 111.301 | C9 | C8 | H17 | 109.908 | |
C9 | C8 | H18 | 109.908 | H15 | C7 | H16 | 106.375 | |
H17 | C8 | H18 | 106.015 | H19 | C9 | H20 | 107.601 | |
H19 | C9 | H21 | 107.601 | H20 | C9 | H21 | 107.462 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.193 | |||
2 | C | -0.189 | |||
3 | C | -0.184 | |||
4 | C | -0.189 | |||
5 | C | -0.193 | |||
6 | C | 0.086 | |||
7 | C | -0.513 | |||
8 | C | -0.403 | |||
9 | C | -0.642 | |||
10 | H | 0.177 | |||
11 | H | 0.184 | |||
12 | H | 0.184 | |||
13 | H | 0.184 | |||
14 | H | 0.177 | |||
15 | H | 0.219 | |||
16 | H | 0.219 | |||
17 | H | 0.216 | |||
18 | H | 0.216 | |||
19 | H | 0.218 | |||
20 | H | 0.213 | |||
21 | H | 0.213 |
x | y | z | Total | |
---|---|---|---|---|
-0.135 | 0.302 | 0.000 | 0.331 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.232 | -1.192 | 0.000 |
y | -1.192 | 19.770 | 0.000 |
z | 0.000 | 0.000 | 15.119 |
<r2> | 442.591 |
---|---|
(<r2>)1/2 | 21.038 |