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 | -512.366219 |
Energy at 298.15K | -512.372196 |
HF Energy | -511.994856 |
Nuclear repulsion energy | 150.329912 |
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 | 3143 | 3055 | 2.08 | |||
2 | A1 | 3026 | 2943 | 15.90 | |||
3 | A1 | 1571 | 1528 | 4.28 | |||
4 | A1 | 1480 | 1439 | 1.84 | |||
5 | A1 | 1332 | 1295 | 64.35 | |||
6 | A1 | 1038 | 1009 | 1.14 | |||
7 | A1 | 685 | 666 | 0.04 | |||
8 | A1 | 384 | 373 | 0.34 | |||
9 | A2 | 3068 | 2983 | 0.00 | |||
10 | A2 | 1551 | 1508 | 0.00 | |||
11 | A2 | 992 | 964 | 0.00 | |||
12 | A2 | 130 | 126 | 0.00 | |||
13 | B1 | 3075 | 2990 | 23.79 | |||
14 | B1 | 1570 | 1526 | 23.43 | |||
15 | B1 | 1132 | 1101 | 0.02 | |||
16 | B1 | 436 | 424 | 4.53 | |||
17 | B1 | 168 | 164 | 0.82 | |||
18 | B2 | 3141 | 3054 | 11.47 | |||
19 | B2 | 3021 | 2937 | 2.05 | |||
20 | B2 | 1551 | 1508 | 5.04 | |||
21 | B2 | 1466 | 1425 | 19.95 | |||
22 | B2 | 1224 | 1190 | 10.28 | |||
23 | B2 | 975 | 948 | 0.77 | |||
24 | B2 | 394 | 383 | 0.99 |
A | B | C |
---|---|---|
0.28620 | 0.15708 | 0.10546 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.271 |
S2 | 0.000 | 0.000 | 1.406 |
C3 | 0.000 | 1.281 | -1.087 |
C4 | 0.000 | -1.281 | -1.087 |
H5 | 0.000 | 2.162 | -0.437 |
H6 | 0.000 | -2.162 | -0.437 |
H7 | 0.889 | 1.308 | -1.737 |
H8 | -0.889 | 1.308 | -1.737 |
H9 | -0.889 | -1.308 | -1.737 |
H10 | 0.889 | -1.308 | -1.737 |
C1 | S2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.6763 | 1.5191 | 1.5191 | 2.1685 | 2.1685 | 2.1565 | 2.1565 | 2.1565 | 2.1565 | S2 | 1.6763 | 2.8023 | 2.8023 | 2.8405 | 2.8405 | 3.5182 | 3.5182 | 3.5182 | 3.5182 | C3 | 1.5191 | 2.8023 | 2.5626 | 1.0947 | 3.5043 | 1.1018 | 1.1018 | 2.8135 | 2.8135 | C4 | 1.5191 | 2.8023 | 2.5626 | 3.5043 | 1.0947 | 2.8135 | 2.8135 | 1.1018 | 1.1018 | H5 | 2.1685 | 2.8405 | 1.0947 | 3.5043 | 4.3243 | 1.7922 | 1.7922 | 3.8106 | 3.8106 | H6 | 2.1685 | 2.8405 | 3.5043 | 1.0947 | 4.3243 | 3.8106 | 3.8106 | 1.7922 | 1.7922 | H7 | 2.1565 | 3.5182 | 1.1018 | 2.8135 | 1.7922 | 3.8106 | 1.7775 | 3.1620 | 2.6152 | H8 | 2.1565 | 3.5182 | 1.1018 | 2.8135 | 1.7922 | 3.8106 | 1.7775 | 2.6152 | 3.1620 | H9 | 2.1565 | 3.5182 | 2.8135 | 1.1018 | 3.8106 | 1.7922 | 3.1620 | 2.6152 | 1.7775 | H10 | 2.1565 | 3.5182 | 2.8135 | 1.1018 | 3.8106 | 1.7922 | 2.6152 | 3.1620 | 1.7775 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 111.083 | C1 | C3 | H7 | 109.714 | |
C1 | C3 | H8 | 109.714 | C1 | C4 | H6 | 111.083 | |
C1 | C4 | H9 | 109.714 | C1 | C4 | H10 | 109.714 | |
S2 | C1 | C3 | 122.490 | S2 | C1 | C4 | 122.490 | |
C3 | C1 | C4 | 115.020 | H5 | C3 | H7 | 109.360 | |
H5 | C3 | H8 | 109.360 | H6 | C4 | H9 | 109.360 | |
H6 | C4 | H10 | 109.360 | H7 | C3 | H8 | 107.537 | |
H9 | C4 | H10 | 107.537 |