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 | -153.365955 |
Energy at 298.15K | |
HF Energy | -152.873125 |
Nuclear repulsion energy | 75.409894 |
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 | 3216 | 3216 | 9.07 | |||
2 | A1 | 1617 | 1617 | 3.60 | |||
3 | A1 | 1346 | 1346 | 10.10 | |||
4 | A1 | 1217 | 1217 | 0.69 | |||
5 | A1 | 942 | 942 | 56.58 | |||
6 | A2 | 3299 | 3299 | 0.00 | |||
7 | A2 | 1220 | 1220 | 0.00 | |||
8 | A2 | 1083 | 1083 | 0.00 | |||
9 | B1 | 3313 | 3313 | 50.23 | |||
10 | B1 | 1210 | 1210 | 4.53 | |||
11 | B1 | 847 | 847 | 0.09 | |||
12 | B2 | 3207 | 3207 | 31.06 | |||
13 | B2 | 1573 | 1573 | 1.22 | |||
14 | B2 | 1190 | 1190 | 1.49 | |||
15 | B2 | 912 | 912 | 8.18 |
A | B | C |
---|---|---|
0.86084 | 0.74187 | 0.47401 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.852 |
C2 | 0.000 | 0.733 | -0.371 |
C3 | 0.000 | -0.733 | -0.371 |
H4 | 0.914 | 1.266 | -0.592 |
H5 | -0.914 | 1.266 | -0.592 |
H6 | -0.914 | -1.266 | -0.592 |
H7 | 0.914 | -1.266 | -0.592 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4260 | 1.4260 | 2.1273 | 2.1273 | 2.1273 | 2.1273 | C2 | 1.4260 | 1.4659 | 1.0813 | 1.0813 | 2.2091 | 2.2091 | C3 | 1.4260 | 1.4659 | 2.2091 | 2.2091 | 1.0813 | 1.0813 | H4 | 2.1273 | 1.0813 | 2.2091 | 1.8289 | 3.1232 | 2.5316 | H5 | 2.1273 | 1.0813 | 2.2091 | 1.8289 | 2.5316 | 3.1232 | H6 | 2.1273 | 2.2091 | 1.0813 | 3.1232 | 2.5316 | 1.8289 | H7 | 2.1273 | 2.2091 | 1.0813 | 2.5316 | 3.1232 | 1.8289 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.071 | O1 | C2 | H4 | 115.398 | |
O1 | C2 | H5 | 115.398 | O1 | C3 | C2 | 59.071 | |
O1 | C3 | H6 | 115.398 | O1 | C3 | H7 | 115.398 | |
C2 | O1 | C3 | 61.857 | C2 | C3 | H6 | 119.525 | |
C2 | C3 | H7 | 119.525 | C3 | C2 | H4 | 119.525 | |
C3 | C2 | H5 | 119.525 | H4 | C2 | H5 | 115.497 | |
H6 | C3 | H7 | 115.497 |