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 | -153.488524 |
Energy at 298.15K | |
HF Energy | -152.920594 |
Nuclear repulsion energy | 75.404103 |
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 | 3150 | 2985 | 11.54 | |||
2 | A1 | 1580 | 1498 | 3.44 | |||
3 | A1 | 1324 | 1255 | 10.50 | |||
4 | A1 | 1204 | 1141 | 0.78 | |||
5 | A1 | 911 | 863 | 67.82 | |||
6 | A2 | 3230 | 3061 | ||||
7 | A2 | 1207 | 1143 | ||||
8 | A2 | 1078 | 1021 | ||||
9 | B1 | 3244 | 3074 | 45.80 | |||
10 | B1 | 1203 | 1140 | 5.26 | |||
11 | B1 | 840 | 796 | 0.00 | |||
12 | B2 | 3142 | 2977 | 32.85 | |||
13 | B2 | 1544 | 1463 | 0.22 | |||
14 | B2 | 1187 | 1125 | 2.86 | |||
15 | B2 | 876 | 830 | 8.72 |
A | B | C |
---|---|---|
0.86059 | 0.74172 | 0.47462 |
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 | 0.918 | 1.265 | -0.590 |
H5 | -0.918 | 1.265 | -0.590 |
H6 | -0.918 | -1.265 | -0.590 |
H7 | 0.918 | -1.265 | -0.590 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4256 | 1.4256 | 2.1261 | 2.1261 | 2.1261 | 2.1261 | C2 | 1.4256 | 1.4651 | 1.0836 | 1.0836 | 2.2092 | 2.2092 | C3 | 1.4256 | 1.4651 | 2.2092 | 2.2092 | 1.0836 | 1.0836 | H4 | 2.1261 | 1.0836 | 2.2092 | 1.8365 | 3.1260 | 2.5297 | H5 | 2.1261 | 1.0836 | 2.2092 | 1.8365 | 2.5297 | 3.1260 | H6 | 2.1261 | 2.2092 | 1.0836 | 3.1260 | 2.5297 | 1.8365 | H7 | 2.1261 | 2.2092 | 1.0836 | 2.5297 | 3.1260 | 1.8365 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.080 | O1 | C2 | H4 | 115.165 | |
O1 | C2 | H5 | 115.165 | O1 | C3 | C2 | 59.080 | |
O1 | C3 | H6 | 115.165 | O1 | C3 | H7 | 115.165 | |
C2 | O1 | C3 | 61.841 | C2 | C3 | H6 | 119.423 | |
C2 | C3 | H7 | 119.423 | C3 | C2 | H4 | 119.423 | |
C3 | C2 | H5 | 119.423 | H4 | C2 | H5 | 115.862 | |
H6 | C3 | H7 | 115.862 |