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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -667.488482 |
Energy at 298.15K | -667.479904 |
HF Energy | -667.769685 |
Nuclear repulsion energy | 351.782681 |
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 | 3172 | 3061 | 2.56 | |||
2 | A | 3167 | 3056 | 1.07 | |||
3 | A | 3142 | 3032 | 8.82 | |||
4 | A | 3119 | 3010 | 9.04 | |||
5 | A | 3108 | 2999 | 9.75 | |||
6 | A | 3065 | 2958 | 1.18 | |||
7 | A | 3063 | 2956 | 5.47 | |||
8 | A | 3049 | 2942 | 16.05 | |||
9 | A | 1503 | 1450 | 5.53 | |||
10 | A | 1497 | 1444 | 6.63 | |||
11 | A | 1458 | 1407 | 4.08 | |||
12 | A | 1455 | 1404 | 3.09 | |||
13 | A | 1447 | 1396 | 1.76 | |||
14 | A | 1412 | 1362 | 1.30 | |||
15 | A | 1361 | 1313 | 174.05 | |||
16 | A | 1337 | 1290 | 17.70 | |||
17 | A | 1297 | 1252 | 12.47 | |||
18 | A | 1260 | 1216 | 5.52 | |||
19 | A | 1155 | 1115 | 134.99 | |||
20 | A | 1073 | 1036 | 1.60 | |||
21 | A | 1055 | 1018 | 4.14 | |||
22 | A | 985 | 951 | 2.95 | |||
23 | A | 956 | 923 | 33.86 | |||
24 | A | 949 | 915 | 6.40 | |||
25 | A | 789 | 762 | 46.00 | |||
26 | A | 711 | 686 | 26.82 | |||
27 | A | 638 | 615 | 13.22 | |||
28 | A | 494 | 476 | 17.82 | |||
29 | A | 442 | 427 | 25.49 | |||
30 | A | 394 | 380 | 5.20 | |||
31 | A | 309 | 298 | 0.69 | |||
32 | A | 280 | 270 | 1.58 | |||
33 | A | 219 | 211 | 1.70 | |||
34 | A | 205 | 198 | 0.92 | |||
35 | A | 181 | 175 | 0.16 | |||
36 | A | 84 | 81 | 2.24 |
A | B | C |
---|---|---|
0.13931 | 0.07877 | 0.07599 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.282 | 0.171 | 0.059 |
H2 | 2.264 | -0.061 | 1.126 |
H3 | 3.229 | -0.182 | -0.359 |
H4 | 2.254 | 1.258 | -0.059 |
C5 | 1.117 | -0.509 | -0.654 |
H6 | 1.177 | -1.600 | -0.584 |
H7 | 1.045 | -0.248 | -1.713 |
C8 | -0.790 | 1.578 | -0.296 |
H9 | -0.796 | 1.723 | -1.377 |
H10 | -1.773 | 1.808 | 0.119 |
H11 | -0.028 | 2.192 | 0.186 |
S12 | -0.503 | -0.159 | 0.075 |
O13 | -0.390 | -0.291 | 1.513 |
O14 | -1.482 | -0.932 | -0.662 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | S12 | O13 | O14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0920 | 1.0939 | 1.0941 | 1.5258 | 2.1840 | 2.2008 | 3.3978 | 3.7348 | 4.3735 | 3.0724 | 2.8047 | 3.0776 | 3.9875 | H2 | 1.0920 | 1.7754 | 1.7732 | 2.1640 | 2.5441 | 3.0949 | 3.7466 | 4.3376 | 4.5611 | 3.3486 | 2.9617 | 2.6925 | 4.2406 | H3 | 1.0939 | 1.7754 | 1.7649 | 2.1579 | 2.5046 | 2.5702 | 4.3884 | 4.5686 | 5.4048 | 4.0677 | 3.7576 | 4.0770 | 4.7799 | H4 | 1.0941 | 1.7732 | 1.7649 | 2.1842 | 3.0990 | 2.5422 | 3.0702 | 3.3554 | 4.0684 | 2.4785 | 3.1030 | 3.4448 | 4.3720 | C5 | 1.5258 | 2.1640 | 2.1579 | 2.1842 | 1.0945 | 1.0937 | 2.8499 | 3.0280 | 3.7838 | 3.0517 | 1.8103 | 2.6485 | 2.6326 | H6 | 2.1840 | 2.5441 | 2.5046 | 3.0990 | 1.0945 | 1.7669 | 3.7488 | 3.9457 | 4.5617 | 4.0526 | 2.3093 | 2.9271 | 2.7426 | H7 | 2.2008 | 3.0949 | 2.5702 | 2.5422 | 1.0937 | 1.7669 | 2.9513 | 2.7183 | 3.9401 | 3.2727 | 2.3667 | 3.5316 | 2.8214 | C8 | 3.3978 | 3.7466 | 4.3884 | 3.0702 | 2.8499 | 3.7488 | 2.9513 | 1.0908 | 1.0915 | 1.0904 | 1.7994 | 2.6321 | 2.6289 | H9 | 3.7348 | 4.3376 | 4.5686 | 3.3554 | 3.0280 | 3.9457 | 2.7183 | 1.0908 | 1.7889 | 1.8038 | 2.3952 | 3.5465 | 2.8339 | H10 | 4.3735 | 4.5611 | 5.4048 | 4.0684 | 3.7838 | 4.5617 | 3.9401 | 1.0915 | 1.7889 | 1.7874 | 2.3414 | 2.8740 | 2.8632 | H11 | 3.0724 | 3.3486 | 4.0677 | 2.4785 | 3.0517 | 4.0526 | 3.2727 | 1.0904 | 1.8038 | 1.7874 | 2.4006 | 2.8382 | 3.5475 | S12 | 2.8047 | 2.9617 | 3.7576 | 3.1030 | 1.8103 | 2.3093 | 2.3667 | 1.7994 | 2.3952 | 2.3414 | 2.4006 | 1.4491 | 1.4480 | O13 | 3.0776 | 2.6925 | 4.0770 | 3.4448 | 2.6485 | 2.9271 | 3.5316 | 2.6321 | 3.5465 | 2.8740 | 2.8382 | 1.4491 | 2.5160 | O14 | 3.9875 | 4.2406 | 4.7799 | 4.3720 | 2.6326 | 2.7426 | 2.8214 | 2.6289 | 2.8339 | 2.8632 | 3.5475 | 1.4480 | 2.5160 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 111.509 | C1 | C5 | H7 | 112.878 | |
C1 | C5 | S12 | 114.608 | H2 | C1 | H3 | 108.617 | |
H2 | C1 | H4 | 108.492 | H2 | C1 | C5 | 110.448 | |
H3 | C1 | H4 | 107.579 | H3 | C1 | C5 | 109.705 | |
H4 | C1 | C5 | 111.901 | C5 | S12 | C8 | 104.187 | |
C5 | S12 | O13 | 108.116 | C5 | S12 | O14 | 107.256 | |
H6 | C5 | H7 | 107.611 | H6 | C5 | S12 | 102.498 | |
H7 | C5 | S12 | 107.005 | C8 | S12 | O13 | 107.749 | |
C8 | S12 | O14 | 107.631 | H9 | C8 | H10 | 109.844 | |
H9 | C8 | H11 | 111.347 | H9 | C8 | S12 | 109.923 | |
H10 | C8 | H11 | 109.817 | H10 | C8 | S12 | 105.405 | |
H11 | C8 | S12 | 110.338 | O13 | S12 | O14 | 120.721 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.405 | |||
2 | H | 0.162 | |||
3 | H | 0.131 | |||
4 | H | 0.126 | |||
5 | C | -0.251 | |||
6 | H | 0.161 | |||
7 | H | 0.139 | |||
8 | C | -0.453 | |||
9 | H | 0.157 | |||
10 | H | 0.179 | |||
11 | H | 0.159 | |||
12 | S | 0.501 | |||
13 | O | -0.303 | |||
14 | O | -0.303 |
x | y | z | Total | |
---|---|---|---|---|
2.830 | 2.681 | -1.982 | 4.373 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 191.237 |
---|---|
(<r2>)1/2 | 13.829 |