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 | -377.762983 |
Energy at 298.15K | -377.765982 |
HF Energy | -377.014989 |
Nuclear repulsion energy | 267.389767 |
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 | 3291 | 3127 | 0.15 | |||
2 | A1 | 1756 | 1669 | 25.24 | |||
3 | A1 | 1606 | 1526 | 2.55 | |||
4 | A1 | 1201 | 1141 | 68.89 | |||
5 | A1 | 1082 | 1028 | 75.06 | |||
6 | A1 | 823 | 781 | 14.08 | |||
7 | A1 | 608 | 578 | 0.82 | |||
8 | A1 | 377 | 358 | 7.04 | |||
9 | A2 | 891 | 847 | 0.00 | |||
10 | A2 | 673 | 640 | 0.00 | |||
11 | A2 | 255 | 242 | 0.00 | |||
12 | B1 | 795 | 755 | 90.89 | |||
13 | B1 | 591 | 561 | 0.78 | |||
14 | B1 | 156 | 148 | 1.18 | |||
15 | B2 | 3268 | 3105 | 0.53 | |||
16 | B2 | 1696 | 1612 | 281.42 | |||
17 | B2 | 1354 | 1286 | 1.96 | |||
18 | B2 | 1036 | 984 | 54.46 | |||
19 | B2 | 795 | 755 | 133.91 | |||
20 | B2 | 683 | 649 | 110.81 | |||
21 | B2 | 537 | 510 | 22.47 |
A | B | C |
---|---|---|
0.22249 | 0.07648 | 0.05692 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.010 |
C2 | 0.000 | 1.172 | 0.150 |
C3 | 0.000 | -1.172 | 0.150 |
O4 | 0.000 | 2.323 | 0.598 |
O5 | 0.000 | -2.323 | 0.598 |
C6 | 0.000 | 0.678 | -1.268 |
C7 | 0.000 | -0.678 | -1.268 |
H8 | 0.000 | 1.355 | -2.117 |
H9 | 0.000 | -1.355 | -2.117 |
O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4535 | 1.4535 | 2.3595 | 2.3595 | 2.3768 | 2.3768 | 3.4070 | 3.4070 | C2 | 1.4535 | 2.3448 | 1.2351 | 3.5244 | 1.5025 | 2.3320 | 2.2744 | 3.3949 | C3 | 1.4535 | 2.3448 | 3.5244 | 1.2351 | 2.3320 | 1.5025 | 3.3949 | 2.2744 | O4 | 2.3595 | 1.2351 | 3.5244 | 4.6468 | 2.4883 | 3.5348 | 2.8827 | 4.5715 | O5 | 2.3595 | 3.5244 | 1.2351 | 4.6468 | 3.5348 | 2.4883 | 4.5715 | 2.8827 | C6 | 2.3768 | 1.5025 | 2.3320 | 2.4883 | 3.5348 | 1.3564 | 1.0848 | 2.2026 | C7 | 2.3768 | 2.3320 | 1.5025 | 3.5348 | 2.4883 | 1.3564 | 2.2026 | 1.0848 | H8 | 3.4070 | 2.2744 | 3.3949 | 2.8827 | 4.5715 | 1.0848 | 2.2026 | 2.7091 | H9 | 3.4070 | 3.3949 | 2.2744 | 4.5715 | 2.8827 | 2.2026 | 1.0848 | 2.7091 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 122.504 | O1 | C2 | C6 | 107.028 | |
O1 | C3 | O5 | 122.504 | O1 | C3 | C7 | 107.028 | |
C2 | O1 | C3 | 107.537 | C2 | C6 | C7 | 109.204 | |
C2 | C6 | H8 | 122.226 | C3 | C7 | C6 | 109.204 | |
C3 | C7 | H9 | 122.226 | O4 | C2 | C6 | 130.469 | |
O5 | C3 | C7 | 130.469 | C6 | C7 | H9 | 128.570 | |
C7 | C6 | H8 | 128.570 |