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 | -340.617058 |
Energy at 298.15K | |
HF Energy | -339.480226 |
Nuclear repulsion energy | 230.594830 |
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 | 3363 | 3363 | 0.31 | |||
2 | A1 | 1974 | 1974 | 726.68 | |||
3 | A1 | 1720 | 1720 | 4.39 | |||
4 | A1 | 1228 | 1228 | 178.45 | |||
5 | A1 | 1150 | 1150 | 23.91 | |||
6 | A1 | 935 | 935 | 33.75 | |||
7 | A1 | 760 | 760 | 4.38 | |||
8 | A2 | 852 | 852 | 0.00 | |||
9 | A2 | 582 | 582 | 0.00 | |||
10 | B1 | 815 | 815 | 5.41 | |||
11 | B1 | 743 | 743 | 83.04 | |||
12 | B1 | 238 | 238 | 0.81 | |||
13 | B2 | 3336 | 3336 | 10.42 | |||
14 | B2 | 1411 | 1411 | 40.73 | |||
15 | B2 | 1141 | 1141 | 133.18 | |||
16 | B2 | 1112 | 1112 | 0.11 | |||
17 | B2 | 921 | 921 | 1.62 | |||
18 | B2 | 546 | 546 | 0.03 |
A | B | C |
---|---|---|
0.31612 | 0.14117 | 0.09759 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.778 |
O2 | 0.000 | 0.000 | 1.959 |
O3 | 0.000 | 1.102 | -0.016 |
O4 | 0.000 | -1.102 | -0.016 |
C5 | 0.000 | 0.662 | -1.324 |
C6 | 0.000 | -0.662 | -1.324 |
H7 | 0.000 | 1.401 | -2.100 |
H8 | 0.000 | -1.401 | -2.100 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1809 | 1.3586 | 1.3586 | 2.2038 | 2.2038 | 3.2008 | 3.2008 | O2 | 1.1809 | 2.2622 | 2.2622 | 3.3491 | 3.3491 | 4.2938 | 4.2938 | O3 | 1.3586 | 2.2622 | 2.2038 | 1.3792 | 2.1958 | 2.1046 | 3.2564 | O4 | 1.3586 | 2.2622 | 2.2038 | 2.1958 | 1.3792 | 3.2564 | 2.1046 | C5 | 2.2038 | 3.3491 | 1.3792 | 2.1958 | 1.3246 | 1.0713 | 2.2043 | C6 | 2.2038 | 3.3491 | 2.1958 | 1.3792 | 1.3246 | 2.2043 | 1.0713 | H7 | 3.2008 | 4.2938 | 2.1046 | 3.2564 | 1.0713 | 2.2043 | 2.8018 | H8 | 3.2008 | 4.2938 | 3.2564 | 2.1046 | 2.2043 | 1.0713 | 2.8018 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.212 | C1 | O4 | C6 | 107.212 | |
O2 | C1 | O3 | 125.799 | O2 | C1 | O4 | 125.799 | |
O3 | C1 | O4 | 108.403 | O3 | C5 | C6 | 108.586 | |
O3 | C5 | H7 | 117.828 | O4 | C6 | C5 | 108.586 | |
O4 | C6 | H8 | 117.828 | C5 | C6 | H8 | 133.585 | |
C6 | C5 | H7 | 133.585 |