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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -553.048949 |
Energy at 298.15K | -553.055861 |
HF Energy | -552.767305 |
Nuclear repulsion energy | 183.652715 |
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 | 3029 | 3.36 | 95.24 | 0.69 | 0.82 |
2 | A' | 3162 | 3022 | 10.44 | 95.20 | 0.74 | 0.85 |
3 | A' | 3063 | 2928 | 8.04 | 277.06 | 0.00 | 0.00 |
4 | A' | 1493 | 1427 | 16.83 | 1.59 | 0.75 | 0.86 |
5 | A' | 1470 | 1405 | 4.12 | 12.68 | 0.70 | 0.82 |
6 | A' | 1345 | 1285 | 9.60 | 2.33 | 0.08 | 0.15 |
7 | A' | 1106 | 1057 | 114.70 | 8.71 | 0.48 | 0.64 |
8 | A' | 1032 | 986 | 14.02 | 1.01 | 0.38 | 0.55 |
9 | A' | 962 | 920 | 7.91 | 2.74 | 0.69 | 0.82 |
10 | A' | 652 | 623 | 9.09 | 28.24 | 0.10 | 0.19 |
11 | A' | 369 | 353 | 6.65 | 1.98 | 0.40 | 0.57 |
12 | A' | 284 | 271 | 0.38 | 2.65 | 0.73 | 0.85 |
13 | A' | 230 | 219 | 0.60 | 0.08 | 0.42 | 0.59 |
14 | A" | 3168 | 3028 | 1.58 | 39.44 | 0.75 | 0.86 |
15 | A" | 3158 | 3018 | 0.03 | 9.13 | 0.75 | 0.86 |
16 | A" | 3062 | 2926 | 4.19 | 0.57 | 0.75 | 0.86 |
17 | A" | 1474 | 1409 | 0.01 | 14.18 | 0.75 | 0.86 |
18 | A" | 1456 | 1392 | 8.05 | 1.24 | 0.75 | 0.86 |
19 | A" | 1323 | 1265 | 1.31 | 0.11 | 0.75 | 0.86 |
20 | A" | 933 | 892 | 6.73 | 1.72 | 0.75 | 0.86 |
21 | A" | 898 | 858 | 2.00 | 0.00 | 0.75 | 0.86 |
22 | A" | 678 | 648 | 18.09 | 14.30 | 0.75 | 0.86 |
23 | A" | 316 | 302 | 8.93 | 3.81 | 0.75 | 0.86 |
24 | A" | 180 | 172 | 0.00 | 0.17 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.23112 | 0.22830 | 0.13940 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.260 | 0.431 | 0.000 |
O2 | -1.101 | 1.062 | 0.000 |
C3 | 0.260 | -0.783 | 1.351 |
C4 | 0.260 | -0.783 | -1.351 |
H5 | 1.176 | -1.368 | 1.328 |
H6 | 1.176 | -1.368 | -1.328 |
H7 | 0.202 | -0.218 | 2.276 |
H8 | 0.202 | -0.218 | -2.276 |
H9 | -0.618 | -1.415 | 1.245 |
H10 | -0.618 | -1.415 | -1.245 |
S1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4998 | 1.8166 | 1.8166 | 2.4165 | 2.4165 | 2.3673 | 2.3673 | 2.3938 | 2.3938 | O2 | 1.4998 | 2.6612 | 2.6612 | 3.5850 | 3.5850 | 2.9178 | 2.9178 | 2.8142 | 2.8142 | C3 | 1.8166 | 2.6612 | 2.7018 | 1.0871 | 2.8907 | 1.0853 | 3.6708 | 1.0868 | 2.8124 | C4 | 1.8166 | 2.6612 | 2.7018 | 2.8907 | 1.0871 | 3.6708 | 1.0853 | 2.8124 | 1.0868 | H5 | 2.4165 | 3.5850 | 1.0871 | 2.8907 | 2.6553 | 1.7807 | 3.9059 | 1.7966 | 3.1369 | H6 | 2.4165 | 3.5850 | 2.8907 | 1.0871 | 2.6553 | 3.9059 | 1.7807 | 3.1369 | 1.7966 | H7 | 2.3673 | 2.9178 | 1.0853 | 3.6708 | 1.7807 | 3.9059 | 4.5514 | 1.7791 | 3.8079 | H8 | 2.3673 | 2.9178 | 3.6708 | 1.0853 | 3.9059 | 1.7807 | 4.5514 | 3.8079 | 1.7791 | H9 | 2.3938 | 2.8142 | 1.0868 | 2.8124 | 1.7966 | 3.1369 | 1.7791 | 3.8079 | 2.4904 | H10 | 2.3938 | 2.8142 | 2.8124 | 1.0868 | 3.1369 | 1.7966 | 3.8079 | 1.7791 | 2.4904 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | H5 | 110.106 | S1 | C3 | H7 | 106.601 | |
S1 | C3 | H9 | 108.439 | S1 | C4 | H6 | 110.106 | |
S1 | C4 | H8 | 106.601 | S1 | C4 | H10 | 108.439 | |
O2 | S1 | C3 | 106.333 | O2 | S1 | C4 | 106.333 | |
C3 | S1 | C4 | 96.087 | H5 | C3 | H7 | 110.107 | |
H5 | C3 | H9 | 111.466 | H6 | C4 | H8 | 110.107 | |
H6 | C4 | H10 | 111.466 | H7 | C3 | H9 | 109.989 | |
H8 | C4 | H10 | 109.989 |