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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -627.615736 |
Energy at 298.15K | |
HF Energy | -626.569550 |
Nuclear repulsion energy | 276.136157 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3185 | 3185 | 1.08 | |||
2 | A1 | 3085 | 3085 | 1.76 | |||
3 | A1 | 1482 | 1482 | 2.48 | |||
4 | A1 | 1380 | 1380 | 22.41 | |||
5 | A1 | 1202 | 1202 | 156.10 | |||
6 | A1 | 1024 | 1024 | 1.81 | |||
7 | A1 | 714 | 714 | 9.90 | |||
8 | A1 | 503 | 503 | 27.80 | |||
9 | A1 | 274 | 274 | 2.23 | |||
10 | A2 | 3190 | 3190 | 0.00 | |||
11 | A2 | 1467 | 1467 | 0.00 | |||
12 | A2 | 945 | 945 | 0.00 | |||
13 | A2 | 304 | 304 | 0.00 | |||
14 | A2 | 186 | 186 | 0.00 | |||
15 | B1 | 3194 | 3194 | 2.52 | |||
16 | B1 | 1484 | 1484 | 1.80 | |||
17 | B1 | 1398 | 1398 | 243.77 | |||
18 | B1 | 1005 | 1005 | 1.06 | |||
19 | B1 | 366 | 366 | 0.63 | |||
20 | B1 | 223 | 223 | 0.40 | |||
21 | B2 | 3183 | 3183 | 0.20 | |||
22 | B2 | 3082 | 3082 | 0.02 | |||
23 | B2 | 1472 | 1472 | 4.94 | |||
24 | B2 | 1364 | 1364 | 15.31 | |||
25 | B2 | 958 | 958 | 75.23 | |||
26 | B2 | 772 | 772 | 34.22 | |||
27 | B2 | 469 | 469 | 39.36 |
A | B | C |
---|---|---|
0.15450 | 0.14371 | 0.13982 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.189 |
O2 | -1.246 | 0.000 | 0.906 |
O3 | 1.246 | 0.000 | 0.906 |
C4 | 0.000 | 1.391 | -0.909 |
C5 | 0.000 | -1.391 | -0.909 |
H6 | 0.000 | 2.271 | -0.270 |
H7 | 0.000 | -2.271 | -0.270 |
H8 | 0.899 | 1.371 | -1.519 |
H9 | -0.899 | 1.371 | -1.519 |
H10 | -0.899 | -1.371 | -1.519 |
H11 | 0.899 | -1.371 | -1.519 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4371 | 1.4371 | 1.7719 | 1.7719 | 2.3174 | 2.3174 | 2.3676 | 2.3676 | 2.3676 | 2.3676 | O2 | 1.4371 | 2.4920 | 2.6034 | 2.6034 | 2.8450 | 2.8450 | 3.5154 | 2.8065 | 2.8065 | 3.5154 | O3 | 1.4371 | 2.4920 | 2.6034 | 2.6034 | 2.8450 | 2.8450 | 2.8065 | 3.5154 | 3.5154 | 2.8065 | C4 | 1.7719 | 2.6034 | 2.6034 | 2.7811 | 1.0880 | 3.7172 | 1.0868 | 1.0868 | 2.9675 | 2.9675 | C5 | 1.7719 | 2.6034 | 2.6034 | 2.7811 | 3.7172 | 1.0880 | 2.9675 | 2.9675 | 1.0868 | 1.0868 | H6 | 2.3174 | 2.8450 | 2.8450 | 1.0880 | 3.7172 | 4.5429 | 1.7829 | 1.7829 | 3.9540 | 3.9540 | H7 | 2.3174 | 2.8450 | 2.8450 | 3.7172 | 1.0880 | 4.5429 | 3.9540 | 3.9540 | 1.7829 | 1.7829 | H8 | 2.3676 | 3.5154 | 2.8065 | 1.0868 | 2.9675 | 1.7829 | 3.9540 | 1.7985 | 3.2790 | 2.7418 | H9 | 2.3676 | 2.8065 | 3.5154 | 1.0868 | 2.9675 | 1.7829 | 3.9540 | 1.7985 | 2.7418 | 3.2790 | H10 | 2.3676 | 2.8065 | 3.5154 | 2.9675 | 1.0868 | 3.9540 | 1.7829 | 3.2790 | 2.7418 | 1.7985 | H11 | 2.3676 | 3.5154 | 2.8065 | 2.9675 | 1.0868 | 3.9540 | 1.7829 | 2.7418 | 3.2790 | 1.7985 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 105.761 | S1 | C4 | H8 | 109.492 | |
S1 | C4 | H9 | 109.492 | S1 | C5 | H7 | 105.761 | |
S1 | C5 | H10 | 109.492 | S1 | C5 | H11 | 109.492 | |
O2 | S1 | O3 | 120.225 | O2 | S1 | C4 | 107.989 | |
O2 | S1 | C5 | 107.989 | O3 | S1 | C4 | 107.989 | |
O3 | S1 | C5 | 107.989 | C4 | S1 | C5 | 103.402 | |
H6 | C4 | H8 | 110.126 | H6 | C4 | H9 | 110.126 | |
H7 | C5 | H10 | 110.126 | H7 | C5 | H11 | 110.126 | |
H8 | C4 | H9 | 111.670 | H10 | C5 | H11 | 111.670 |