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 | -153.319421 |
Energy at 298.15K | |
HF Energy | -152.865875 |
Nuclear repulsion energy | 75.199125 |
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 | 3178 | 2983 | 8.10 | |||
2 | A1 | 1603 | 1504 | 2.73 | |||
3 | A1 | 1342 | 1259 | 11.53 | |||
4 | A1 | 1206 | 1132 | 0.11 | |||
5 | A1 | 938 | 881 | 60.06 | |||
6 | A2 | 3256 | 3056 | 0.00 | |||
7 | A2 | 1215 | 1140 | 0.00 | |||
8 | A2 | 1074 | 1008 | 0.00 | |||
9 | B1 | 3270 | 3069 | 46.60 | |||
10 | B1 | 1201 | 1127 | 3.56 | |||
11 | B1 | 844 | 792 | 0.01 | |||
12 | B2 | 3170 | 2975 | 28.45 | |||
13 | B2 | 1559 | 1463 | 0.42 | |||
14 | B2 | 1178 | 1106 | 2.08 | |||
15 | B2 | 908 | 852 | 8.70 |
A | B | C |
---|---|---|
0.85670 | 0.73734 | 0.47193 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.854 |
C2 | 0.000 | 0.734 | -0.372 |
C3 | 0.000 | -0.734 | -0.372 |
H4 | 0.920 | 1.272 | -0.592 |
H5 | -0.920 | 1.272 | -0.592 |
H6 | -0.920 | -1.272 | -0.592 |
H7 | 0.920 | -1.272 | -0.592 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4287 | 1.4287 | 2.1339 | 2.1339 | 2.1339 | 2.1339 | C2 | 1.4287 | 1.4682 | 1.0878 | 1.0878 | 2.2175 | 2.2175 | C3 | 1.4287 | 1.4682 | 2.2175 | 2.2175 | 1.0878 | 1.0878 | H4 | 2.1339 | 1.0878 | 2.2175 | 1.8394 | 3.1387 | 2.5433 | H5 | 2.1339 | 1.0878 | 2.2175 | 1.8394 | 2.5433 | 3.1387 | H6 | 2.1339 | 2.2175 | 1.0878 | 3.1387 | 2.5433 | 1.8394 | H7 | 2.1339 | 2.2175 | 1.0878 | 2.5433 | 3.1387 | 1.8394 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.081 | O1 | C2 | H4 | 115.318 | |
O1 | C2 | H5 | 115.318 | O1 | C3 | C2 | 59.081 | |
O1 | C3 | H6 | 115.318 | O1 | C3 | H7 | 115.318 | |
C2 | O1 | C3 | 61.839 | C2 | C3 | H6 | 119.613 | |
C2 | C3 | H7 | 119.613 | C3 | C2 | H4 | 119.613 | |
C3 | C2 | H5 | 119.613 | H4 | C2 | H5 | 115.444 | |
H6 | C3 | H7 | 115.444 |