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 | -667.527974 |
Energy at 298.15K | -667.538109 |
HF Energy | -667.134702 |
Nuclear repulsion energy | 351.935261 |
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 | 3190 | 3060 | 1.44 | |||
2 | A | 3181 | 3052 | 0.90 | |||
3 | A | 3156 | 3028 | 7.86 | |||
4 | A | 3137 | 3010 | 7.35 | |||
5 | A | 3127 | 3000 | 9.03 | |||
6 | A | 3081 | 2956 | 3.25 | |||
7 | A | 3079 | 2954 | 2.71 | |||
8 | A | 3066 | 2942 | 15.27 | |||
9 | A | 1518 | 1456 | 6.39 | |||
10 | A | 1512 | 1451 | 8.35 | |||
11 | A | 1472 | 1413 | 7.83 | |||
12 | A | 1469 | 1410 | 3.58 | |||
13 | A | 1462 | 1403 | 2.50 | |||
14 | A | 1426 | 1368 | 1.64 | |||
15 | A | 1349 | 1294 | 31.42 | |||
16 | A | 1339 | 1285 | 139.62 | |||
17 | A | 1306 | 1253 | 44.57 | |||
18 | A | 1273 | 1221 | 7.69 | |||
19 | A | 1145 | 1099 | 137.62 | |||
20 | A | 1084 | 1040 | 1.13 | |||
21 | A | 1066 | 1023 | 7.49 | |||
22 | A | 996 | 955 | 3.29 | |||
23 | A | 968 | 928 | 28.62 | |||
24 | A | 962 | 922 | 6.49 | |||
25 | A | 799 | 767 | 47.99 | |||
26 | A | 726 | 697 | 26.86 | |||
27 | A | 647 | 621 | 13.45 | |||
28 | A | 493 | 473 | 20.07 | |||
29 | A | 442 | 424 | 30.45 | |||
30 | A | 396 | 380 | 5.95 | |||
31 | A | 312 | 300 | 0.74 | |||
32 | A | 280 | 268 | 1.54 | |||
33 | A | 220 | 211 | 1.80 | |||
34 | A | 206 | 198 | 1.00 | |||
35 | A | 188 | 180 | 0.13 | |||
36 | A | 84 | 81 | 2.33 |
A | B | C |
---|---|---|
0.13920 | 0.07905 | 0.07638 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.271 | 0.164 | 0.052 |
H2 | 2.258 | -0.051 | 1.117 |
H3 | 3.213 | -0.192 | -0.363 |
H4 | 2.238 | 1.244 | -0.083 |
C5 | 1.115 | -0.530 | -0.646 |
H6 | 1.165 | -1.613 | -0.548 |
H7 | 1.037 | -0.288 | -1.705 |
C8 | -0.769 | 1.579 | -0.311 |
H9 | -0.776 | 1.706 | -1.389 |
H10 | -1.745 | 1.815 | 0.105 |
H11 | -0.001 | 2.181 | 0.164 |
S12 | -0.499 | -0.153 | 0.074 |
O13 | -0.391 | -0.274 | 1.528 |
O14 | -1.496 | -0.930 | -0.660 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | S12 | O13 | O14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0869 | 1.0887 | 1.0886 | 1.5185 | 2.1777 | 2.1938 | 3.3735 | 3.7072 | 4.3427 | 3.0403 | 2.7891 | 3.0759 | 3.9874 | H2 | 1.0869 | 1.7670 | 1.7658 | 2.1549 | 2.5310 | 3.0835 | 3.7233 | 4.3102 | 4.5310 | 3.3157 | 2.9498 | 2.6903 | 4.2456 | H3 | 1.0887 | 1.7670 | 1.7577 | 2.1441 | 2.4997 | 2.5579 | 4.3586 | 4.5353 | 5.3690 | 4.0293 | 3.7384 | 4.0712 | 4.7761 | H4 | 1.0886 | 1.7658 | 1.7577 | 2.1731 | 3.0869 | 2.5333 | 3.0343 | 3.3173 | 4.0277 | 2.4393 | 3.0772 | 3.4367 | 4.3591 | C5 | 1.5185 | 2.1549 | 2.1441 | 2.1731 | 1.0894 | 1.0887 | 2.8475 | 3.0210 | 3.7734 | 3.0408 | 1.8071 | 2.6569 | 2.6415 | H6 | 2.1777 | 2.5310 | 2.4997 | 3.0869 | 1.0894 | 1.7636 | 3.7405 | 3.9366 | 4.5444 | 4.0328 | 2.3000 | 2.9201 | 2.7502 | H7 | 2.1938 | 3.0835 | 2.5579 | 2.5333 | 1.0887 | 1.7636 | 2.9486 | 2.7141 | 3.9296 | 3.2659 | 2.3548 | 3.5343 | 2.8147 | C8 | 3.3735 | 3.7233 | 4.3586 | 3.0343 | 2.8475 | 3.7405 | 2.9486 | 1.0859 | 1.0865 | 1.0855 | 1.7954 | 2.6379 | 2.6358 | H9 | 3.7072 | 4.3102 | 4.5353 | 3.3173 | 3.0210 | 3.9366 | 2.7141 | 1.0859 | 1.7845 | 1.7998 | 2.3828 | 3.5468 | 2.8285 | H10 | 4.3427 | 4.5310 | 5.3690 | 4.0277 | 3.7734 | 4.5444 | 3.9296 | 1.0865 | 1.7845 | 1.7829 | 2.3298 | 2.8670 | 2.8610 | H11 | 3.0403 | 3.3157 | 4.0293 | 2.4393 | 3.0408 | 4.0328 | 3.2659 | 1.0855 | 1.7998 | 1.7829 | 2.3888 | 2.8354 | 3.5489 | S12 | 2.7891 | 2.9498 | 3.7384 | 3.0772 | 1.8071 | 2.3000 | 2.3548 | 1.7954 | 2.3828 | 2.3298 | 2.3888 | 1.4625 | 1.4616 | O13 | 3.0759 | 2.6903 | 4.0712 | 3.4367 | 2.6569 | 2.9201 | 3.5343 | 2.6379 | 3.5468 | 2.8670 | 2.8354 | 1.4625 | 2.5375 | O14 | 3.9874 | 4.2456 | 4.7761 | 4.3591 | 2.6415 | 2.7502 | 2.8147 | 2.6358 | 2.8285 | 2.8610 | 3.5489 | 1.4616 | 2.5375 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 112.190 | C1 | C5 | H7 | 113.561 | |
C1 | C5 | S12 | 113.720 | H2 | C1 | H3 | 108.624 | |
H2 | C1 | H4 | 108.521 | H2 | C1 | C5 | 110.511 | |
H3 | C1 | H4 | 107.670 | H3 | C1 | C5 | 109.548 | |
H4 | C1 | C5 | 111.870 | C5 | S12 | C8 | 104.450 | |
C5 | S12 | O13 | 108.239 | C5 | S12 | O14 | 107.355 | |
H6 | C5 | H7 | 108.128 | H6 | C5 | S12 | 102.284 | |
H7 | C5 | S12 | 106.146 | C8 | S12 | O13 | 107.692 | |
C8 | S12 | O14 | 107.605 | H9 | C8 | H10 | 110.457 | |
H9 | C8 | H11 | 111.969 | H9 | C8 | S12 | 109.084 | |
H10 | C8 | H11 | 110.337 | H10 | C8 | S12 | 105.211 | |
H11 | C8 | S12 | 109.551 | O13 | S12 | O14 | 120.403 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.313 | |||
2 | H | 0.134 | |||
3 | H | 0.117 | |||
4 | H | 0.097 | |||
5 | C | -0.226 | |||
6 | H | 0.132 | |||
7 | H | 0.124 | |||
8 | C | -0.320 | |||
9 | H | 0.119 | |||
10 | H | 0.139 | |||
11 | H | 0.120 | |||
12 | S | 0.911 | |||
13 | O | -0.520 | |||
14 | O | -0.516 |
x | y | z | |
---|---|---|---|
x | 9.850 | -0.212 | 0.095 |
y | -0.212 | 8.865 | 0.061 |
z | 0.095 | 0.061 | 8.358 |
<r2> | 191.238 |
---|---|
(<r2>)1/2 | 13.829 |