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 | -624.952427 |
Energy at 298.15K | |
HF Energy | -624.952427 |
Nuclear repulsion energy | 253.749037 |
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 | 3169 | 3115 | 0.56 | |||
2 | A1 | 3043 | 2991 | 1.80 | |||
3 | A1 | 1475 | 1450 | 3.80 | |||
4 | A1 | 1327 | 1304 | 6.85 | |||
5 | A1 | 1019 | 1002 | 57.77 | |||
6 | A1 | 892 | 877 | 26.01 | |||
7 | A1 | 504 | 496 | 23.52 | |||
8 | A1 | 380 | 374 | 8.95 | |||
9 | A1 | 230 | 226 | 1.52 | |||
10 | A2 | 3163 | 3109 | 0.00 | |||
11 | A2 | 1475 | 1450 | 0.00 | |||
12 | A2 | 904 | 888 | 0.00 | |||
13 | A2 | 190 | 187 | 0.00 | |||
14 | A2 | 117 | 115 | 0.00 | |||
15 | B1 | 3167 | 3113 | 3.06 | |||
16 | B1 | 1490 | 1465 | 25.96 | |||
17 | B1 | 1128 | 1109 | 72.94 | |||
18 | B1 | 931 | 915 | 0.00 | |||
19 | B1 | 264 | 259 | 0.99 | |||
20 | B1 | 154 | 152 | 0.32 | |||
21 | B2 | 3168 | 3114 | 0.05 | |||
22 | B2 | 3040 | 2988 | 0.05 | |||
23 | B2 | 1464 | 1439 | 13.45 | |||
24 | B2 | 1302 | 1280 | 1.75 | |||
25 | B2 | 916 | 900 | 19.42 | |||
26 | B2 | 562 | 552 | 71.24 | |||
27 | B2 | 296 | 291 | 16.83 |
A | B | C |
---|---|---|
0.12445 | 0.12432 | 0.11898 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.219 |
O2 | -1.385 | 0.000 | 1.018 |
O3 | 1.385 | 0.000 | 1.018 |
C4 | 0.000 | 1.468 | -1.035 |
C5 | 0.000 | -1.468 | -1.035 |
H6 | 0.000 | 2.378 | -0.427 |
H7 | 0.000 | -2.378 | -0.427 |
H8 | 0.913 | 1.378 | -1.631 |
H9 | -0.913 | 1.378 | -1.631 |
H10 | -0.913 | -1.378 | -1.631 |
H11 | 0.913 | -1.378 | -1.631 |
S1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.5989 | 1.5989 | 1.9303 | 1.9303 | 2.4636 | 2.4636 | 2.4803 | 2.4803 | 2.4803 | 2.4803 | O2 | 1.5989 | 2.7693 | 2.8786 | 2.8786 | 3.1078 | 3.1078 | 3.7674 | 3.0231 | 3.0231 | 3.7674 | O3 | 1.5989 | 2.7693 | 2.8786 | 2.8786 | 3.1078 | 3.1078 | 3.0231 | 3.7674 | 3.7674 | 3.0231 | C4 | 1.9303 | 2.8786 | 2.8786 | 2.9362 | 1.0937 | 3.8933 | 1.0939 | 1.0939 | 3.0474 | 3.0474 | C5 | 1.9303 | 2.8786 | 2.8786 | 2.9362 | 3.8933 | 1.0937 | 3.0474 | 3.0474 | 1.0939 | 1.0939 | H6 | 2.4636 | 3.1078 | 3.1078 | 1.0937 | 3.8933 | 4.7550 | 1.8117 | 1.8117 | 4.0477 | 4.0477 | H7 | 2.4636 | 3.1078 | 3.1078 | 3.8933 | 1.0937 | 4.7550 | 4.0477 | 4.0477 | 1.8117 | 1.8117 | H8 | 2.4803 | 3.7674 | 3.0231 | 1.0939 | 3.0474 | 1.8117 | 4.0477 | 1.8252 | 3.3049 | 2.7552 | H9 | 2.4803 | 3.0231 | 3.7674 | 1.0939 | 3.0474 | 1.8117 | 4.0477 | 1.8252 | 2.7552 | 3.3049 | H10 | 2.4803 | 3.0231 | 3.7674 | 3.0474 | 1.0939 | 4.0477 | 1.8117 | 3.3049 | 2.7552 | 1.8252 | H11 | 2.4803 | 3.7674 | 3.0231 | 3.0474 | 1.0939 | 4.0477 | 1.8117 | 2.7552 | 3.3049 | 1.8252 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C4 | H6 | 105.763 | S1 | C4 | H8 | 106.922 | |
S1 | C4 | H9 | 106.922 | S1 | C5 | H7 | 105.763 | |
S1 | C5 | H10 | 106.922 | S1 | C5 | H11 | 106.922 | |
O2 | S1 | O3 | 119.996 | O2 | S1 | C4 | 108.945 | |
O2 | S1 | C5 | 108.945 | O3 | S1 | C4 | 108.945 | |
O3 | S1 | C5 | 108.945 | C4 | S1 | C5 | 99.026 | |
H6 | C4 | H8 | 111.819 | H6 | C4 | H9 | 111.819 | |
H7 | C5 | H10 | 111.819 | H7 | C5 | H11 | 111.819 | |
H8 | C4 | H9 | 113.070 | H10 | C5 | H11 | 113.070 |