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 | -627.636336 |
Energy at 298.15K | -627.642248 |
Nuclear repulsion energy | 277.390490 |
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' | 3238 | 3107 | 0.92 | |||
2 | A' | 3209 | 3079 | 6.50 | |||
3 | A' | 3140 | 3012 | 5.14 | |||
4 | A' | 1678 | 1610 | 5.66 | |||
5 | A' | 1446 | 1388 | 18.04 | |||
6 | A' | 1309 | 1256 | 6.22 | |||
7 | A' | 1049 | 1007 | 2.44 | |||
8 | A' | 1021 | 979 | 76.40 | |||
9 | A' | 962 | 923 | 1.70 | |||
10 | A' | 773 | 742 | 14.10 | |||
11 | A' | 693 | 665 | 64.79 | |||
12 | A' | 599 | 575 | 0.13 | |||
13 | A' | 457 | 438 | 1.96 | |||
14 | A' | 278 | 267 | 6.16 | |||
15 | A' | 198 | 190 | 5.63 | |||
16 | A' | 84 | 81 | 0.83 | |||
17 | A" | 3238 | 3107 | 2.87 | |||
18 | A" | 3206 | 3077 | 3.34 | |||
19 | A" | 3139 | 3012 | 6.28 | |||
20 | A" | 1670 | 1602 | 16.49 | |||
21 | A" | 1443 | 1385 | 1.16 | |||
22 | A" | 1291 | 1239 | 25.64 | |||
23 | A" | 1038 | 996 | 1.69 | |||
24 | A" | 1016 | 975 | 56.05 | |||
25 | A" | 960 | 921 | 3.63 | |||
26 | A" | 615 | 590 | 9.85 | |||
27 | A" | 587 | 563 | 4.84 | |||
28 | A" | 438 | 420 | 3.51 | |||
29 | A" | 239 | 230 | 16.60 | |||
30 | A" | 141 | 135 | 0.45 |
A | B | C |
---|---|---|
0.14644 | 0.07019 | 0.06336 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.595 | -0.608 | 0.000 |
O2 | 1.357 | 0.917 | 0.000 |
C3 | -0.638 | -0.502 | 1.414 |
C4 | -0.638 | -0.502 | -1.414 |
C5 | -0.638 | 0.585 | 2.200 |
C6 | -0.638 | 0.585 | -2.200 |
H7 | -1.271 | -1.384 | 1.513 |
H8 | -1.271 | -1.384 | -1.513 |
H9 | -1.320 | 0.673 | 3.048 |
H10 | -1.320 | 0.673 | -3.048 |
H11 | 0.056 | 1.405 | 1.999 |
H12 | 0.056 | 1.405 | -1.999 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.7049 | 1.8796 | 1.8796 | 2.7902 | 2.7902 | 2.5245 | 2.5245 | 3.8212 | 3.8212 | 2.8882 | 2.8882 | O2 | 1.7049 | 2.8270 | 2.8270 | 2.9880 | 2.9880 | 3.8063 | 3.8063 | 4.0637 | 4.0637 | 2.4344 | 2.4344 | C3 | 1.8796 | 2.8270 | 2.8286 | 1.3409 | 3.7740 | 1.0904 | 3.1221 | 2.1248 | 4.6646 | 2.1117 | 3.9711 | C4 | 1.8796 | 2.8270 | 2.8286 | 3.7740 | 1.3409 | 3.1221 | 1.0904 | 4.6646 | 2.1248 | 3.9711 | 2.1117 | C5 | 2.7902 | 2.9880 | 1.3409 | 3.7740 | 4.3997 | 2.1795 | 4.2500 | 1.0918 | 5.2929 | 1.0928 | 4.3344 | C6 | 2.7902 | 2.9880 | 3.7740 | 1.3409 | 4.3997 | 4.2500 | 2.1795 | 5.2929 | 1.0918 | 4.3344 | 1.0928 | H7 | 2.5245 | 3.8063 | 1.0904 | 3.1221 | 2.1795 | 4.2500 | 3.0258 | 2.5675 | 5.0038 | 3.1267 | 4.6771 | H8 | 2.5245 | 3.8063 | 3.1221 | 1.0904 | 4.2500 | 2.1795 | 3.0258 | 5.0038 | 2.5675 | 4.6771 | 3.1267 | H9 | 3.8212 | 4.0637 | 2.1248 | 4.6646 | 1.0918 | 5.2929 | 2.5675 | 5.0038 | 6.0963 | 1.8784 | 5.2826 | H10 | 3.8212 | 4.0637 | 4.6646 | 2.1248 | 5.2929 | 1.0918 | 5.0038 | 2.5675 | 6.0963 | 5.2826 | 1.8784 | H11 | 2.8882 | 2.4344 | 2.1117 | 3.9711 | 1.0928 | 4.3344 | 3.1267 | 4.6771 | 1.8784 | 5.2826 | 3.9987 | H12 | 2.8882 | 2.4344 | 3.9711 | 2.1117 | 4.3344 | 1.0928 | 4.6771 | 3.1267 | 5.2826 | 1.8784 | 3.9987 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 119.132 | S1 | C3 | H7 | 113.758 | |
S1 | C4 | C6 | 119.132 | S1 | C4 | H8 | 113.758 | |
O2 | S1 | C3 | 104.015 | O2 | S1 | C4 | 104.015 | |
C3 | S1 | C4 | 97.604 | C3 | C5 | H9 | 121.370 | |
C3 | C5 | H11 | 120.033 | C4 | C6 | H10 | 121.370 | |
C4 | C6 | H12 | 120.033 | C5 | C3 | H7 | 127.083 | |
C6 | C4 | H8 | 127.083 | H9 | C5 | H11 | 118.597 | |
H10 | C6 | H12 | 118.597 |