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 | -153.551911 |
Energy at 298.15K | |
HF Energy | -152.931144 |
Nuclear repulsion energy | 75.015935 |
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 | 3124 | 3124 | ||||
2 | A1 | 1545 | 1545 | ||||
3 | A1 | 1293 | 1293 | ||||
4 | A1 | 1148 | 1148 | ||||
5 | A1 | 885 | 885 | ||||
6 | A2 | 3205 | 3205 | ||||
7 | A2 | 1176 | 1176 | ||||
8 | A2 | 1047 | 1047 | ||||
9 | B1 | 3222 | 3222 | ||||
10 | B1 | 1168 | 1168 | ||||
11 | B1 | 817 | 817 | ||||
12 | B2 | 3115 | 3115 | ||||
13 | B2 | 1512 | 1512 | ||||
14 | B2 | 1156 | 1156 | ||||
15 | B2 | 830 | 830 |
A | B | C |
---|---|---|
0.84434 | 0.74003 | 0.46935 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.861 |
C2 | 0.000 | 0.734 | -0.377 |
C3 | 0.000 | -0.734 | -0.377 |
H4 | 0.920 | 1.265 | -0.592 |
H5 | -0.920 | 1.265 | -0.592 |
H6 | -0.920 | -1.265 | -0.592 |
H7 | 0.920 | -1.265 | -0.592 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4389 | 1.4389 | 2.1346 | 2.1346 | 2.1346 | 2.1346 | C2 | 1.4389 | 1.4672 | 1.0841 | 1.0841 | 2.2106 | 2.2106 | C3 | 1.4389 | 1.4672 | 2.2106 | 2.2106 | 1.0841 | 1.0841 | H4 | 2.1346 | 1.0841 | 2.2106 | 1.8405 | 3.1283 | 2.5296 | H5 | 2.1346 | 1.0841 | 2.2106 | 1.8405 | 2.5296 | 3.1283 | H6 | 2.1346 | 2.2106 | 1.0841 | 3.1283 | 2.5296 | 1.8405 | H7 | 2.1346 | 2.2106 | 1.0841 | 2.5296 | 3.1283 | 1.8405 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.346 | O1 | C2 | H4 | 114.852 | |
O1 | C2 | H5 | 114.852 | O1 | C3 | C2 | 59.346 | |
O1 | C3 | H6 | 114.852 | O1 | C3 | H7 | 114.852 | |
C2 | O1 | C3 | 61.308 | C2 | C3 | H6 | 119.339 | |
C2 | C3 | H7 | 119.339 | C3 | C2 | H4 | 119.339 | |
C3 | C2 | H5 | 119.339 | H4 | C2 | H5 | 116.187 | |
H6 | C3 | H7 | 116.187 |