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 H in | 1A' |
hartrees | |
---|---|
Energy at 0K | -228.397796 |
Energy at 298.15K | -228.402670 |
HF Energy | -227.760913 |
Nuclear repulsion energy | 119.518934 |
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' | 3750 | 3518 | 59.65 | |||
2 | A' | 3070 | 2880 | 73.10 | |||
3 | A' | 3052 | 2864 | 21.59 | |||
4 | A' | 1886 | 1770 | 101.27 | |||
5 | A' | 1559 | 1462 | 6.85 | |||
6 | A' | 1510 | 1417 | 81.78 | |||
7 | A' | 1451 | 1362 | 17.80 | |||
8 | A' | 1354 | 1271 | 55.40 | |||
9 | A' | 1178 | 1105 | 68.51 | |||
10 | A' | 912 | 856 | 43.24 | |||
11 | A' | 783 | 734 | 14.44 | |||
12 | A' | 318 | 298 | 21.74 | |||
13 | A" | 3093 | 2902 | 26.95 | |||
14 | A" | 1282 | 1203 | 3.19 | |||
15 | A" | 1153 | 1082 | 0.43 | |||
16 | A" | 766 | 719 | 0.17 | |||
17 | A" | 377 | 354 | 103.76 | |||
18 | A" | 154 | 144 | 13.75 |
A | B | C |
---|---|---|
0.61125 | 0.21997 | 0.16679 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.931 | 0.000 |
C2 | 0.932 | -0.271 | 0.000 |
O3 | -1.356 | 0.581 | 0.000 |
O4 | 0.517 | -1.406 | 0.000 |
H5 | -1.374 | -0.388 | 0.000 |
H6 | 0.236 | 1.542 | 0.884 |
H7 | 0.236 | 1.542 | -0.884 |
H8 | 2.019 | -0.056 | 0.000 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5219 | 1.4007 | 2.3940 | 1.9047 | 1.0994 | 1.0994 | 2.2475 | C2 | 1.5219 | 2.4421 | 1.2081 | 2.3090 | 2.1339 | 2.1339 | 1.1078 | O3 | 1.4007 | 2.4421 | 2.7310 | 0.9691 | 2.0585 | 2.0585 | 3.4347 | O4 | 2.3940 | 1.2081 | 2.7310 | 2.1477 | 3.0902 | 3.0902 | 2.0193 | H5 | 1.9047 | 2.3090 | 0.9691 | 2.1477 | 2.6635 | 2.6635 | 3.4089 | H6 | 1.0994 | 2.1339 | 2.0585 | 3.0902 | 2.6635 | 1.7671 | 2.5522 | H7 | 1.0994 | 2.1339 | 2.0585 | 3.0902 | 2.6635 | 1.7671 | 2.5522 | H8 | 2.2475 | 1.1078 | 3.4347 | 2.0193 | 3.4089 | 2.5522 | 2.5522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.131 | C1 | C2 | H8 | 116.558 | |
C1 | O3 | H5 | 105.524 | C2 | C1 | O3 | 113.290 | |
C2 | C1 | H6 | 107.906 | C2 | C1 | H7 | 107.906 | |
O3 | C1 | H6 | 110.267 | O3 | C1 | H7 | 110.267 | |
O4 | C2 | H8 | 121.310 | H6 | C1 | H7 | 106.966 |