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 | -154.483640 |
Energy at 298.15K | -154.490392 |
HF Energy | -154.064199 |
Nuclear repulsion energy | 84.215199 |
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 | 3246 | 2998 | 30.21 | |||
2 | A1 | 3105 | 2868 | 48.91 | |||
3 | A1 | 1605 | 1482 | 0.43 | |||
4 | A1 | 1577 | 1456 | 0.07 | |||
5 | A1 | 1335 | 1233 | 6.64 | |||
6 | A1 | 1010 | 933 | 36.14 | |||
7 | A1 | 435 | 402 | 3.15 | |||
8 | A2 | 3156 | 2915 | 0.00 | |||
9 | A2 | 1571 | 1451 | 0.00 | |||
10 | A2 | 1220 | 1127 | 0.00 | |||
11 | A2 | 215 | 199 | 0.00 | |||
12 | B1 | 3154 | 2913 | 135.28 | |||
13 | B1 | 1582 | 1461 | 9.94 | |||
14 | B1 | 1257 | 1161 | 8.23 | |||
15 | B1 | 266 | 245 | 7.87 | |||
16 | B2 | 3244 | 2996 | 32.91 | |||
17 | B2 | 3093 | 2857 | 45.56 | |||
18 | B2 | 1587 | 1466 | 11.86 | |||
19 | B2 | 1541 | 1423 | 9.49 | |||
20 | B2 | 1288 | 1189 | 127.40 | |||
21 | B2 | 1183 | 1093 | 19.40 |
A | B | C |
---|---|---|
1.31623 | 0.33751 | 0.29900 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.589 |
C2 | 0.000 | 1.165 | -0.196 |
C3 | 0.000 | -1.165 | -0.196 |
H4 | 0.000 | 2.012 | 0.487 |
H5 | 0.000 | -2.012 | 0.487 |
H6 | 0.889 | 1.220 | -0.834 |
H7 | -0.889 | 1.220 | -0.834 |
H8 | -0.889 | -1.220 | -0.834 |
H9 | 0.889 | -1.220 | -0.834 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4048 | 1.4048 | 2.0149 | 2.0149 | 2.0738 | 2.0738 | 2.0738 | 2.0738 | C2 | 1.4048 | 2.3310 | 1.0876 | 3.2503 | 1.0957 | 1.0957 | 2.6242 | 2.6242 | C3 | 1.4048 | 2.3310 | 3.2503 | 1.0876 | 2.6242 | 2.6242 | 1.0957 | 1.0957 | H4 | 2.0149 | 1.0876 | 3.2503 | 4.0247 | 1.7783 | 1.7783 | 3.6027 | 3.6027 | H5 | 2.0149 | 3.2503 | 1.0876 | 4.0247 | 3.6027 | 3.6027 | 1.7783 | 1.7783 | H6 | 2.0738 | 1.0957 | 2.6242 | 1.7783 | 3.6027 | 1.7784 | 3.0187 | 2.4392 | H7 | 2.0738 | 1.0957 | 2.6242 | 1.7783 | 3.6027 | 1.7784 | 2.4392 | 3.0187 | H8 | 2.0738 | 2.6242 | 1.0957 | 3.6027 | 1.7783 | 3.0187 | 2.4392 | 1.7784 | H9 | 2.0738 | 2.6242 | 1.0957 | 3.6027 | 1.7783 | 2.4392 | 3.0187 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.202 | O1 | C2 | H6 | 111.468 | |
O1 | C2 | H7 | 111.468 | O1 | C3 | H5 | 107.202 | |
O1 | C3 | H8 | 111.468 | O1 | C3 | H9 | 111.468 | |
C2 | O1 | C3 | 112.127 | H4 | C2 | H6 | 109.077 | |
H4 | C2 | H7 | 109.077 | H5 | C3 | H8 | 109.077 | |
H5 | C3 | H9 | 109.077 | H6 | C2 | H7 | 108.496 | |
H8 | C3 | H9 | 108.496 |
Electronic state