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 | -153.453817 |
Energy at 298.15K | |
HF Energy | -152.919750 |
Nuclear repulsion energy | 75.059586 |
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 | 3128 | 3011 | ||||
2 | A1 | 1561 | 1503 | ||||
3 | A1 | 1301 | 1252 | ||||
4 | A1 | 1184 | 1139 | ||||
5 | A1 | 888 | 855 | ||||
6 | A2 | 3209 | 3089 | ||||
7 | A2 | 1194 | 1149 | ||||
8 | A2 | 1062 | 1022 | ||||
9 | B1 | 3223 | 3103 | ||||
10 | B1 | 1185 | 1140 | ||||
11 | B1 | 829 | 798 | ||||
12 | B2 | 3121 | 3004 | ||||
13 | B2 | 1529 | 1471 | ||||
14 | B2 | 1166 | 1123 | ||||
15 | B2 | 841 | 809 |
A | B | C |
---|---|---|
0.84975 | 0.73730 | 0.47001 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.858 |
C2 | 0.000 | 0.735 | -0.374 |
C3 | 0.000 | -0.735 | -0.374 |
H4 | 0.921 | 1.268 | -0.593 |
H5 | -0.921 | 1.268 | -0.593 |
H6 | -0.921 | -1.268 | -0.593 |
H7 | 0.921 | -1.268 | -0.593 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4346 | 1.4346 | 2.1351 | 2.1351 | 2.1351 | 2.1351 | C2 | 1.4346 | 1.4701 | 1.0860 | 1.0860 | 2.2151 | 2.2151 | C3 | 1.4346 | 1.4701 | 2.2151 | 2.2151 | 1.0860 | 1.0860 | H4 | 2.1351 | 1.0860 | 2.2151 | 1.8415 | 3.1338 | 2.5356 | H5 | 2.1351 | 1.0860 | 2.2151 | 1.8415 | 2.5356 | 3.1338 | H6 | 2.1351 | 2.2151 | 1.0860 | 3.1338 | 2.5356 | 1.8415 | H7 | 2.1351 | 2.2151 | 1.0860 | 2.5356 | 3.1338 | 1.8415 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.180 | O1 | C2 | H4 | 115.086 | |
O1 | C2 | H5 | 115.086 | O1 | C3 | C2 | 59.180 | |
O1 | C3 | H6 | 115.086 | O1 | C3 | H7 | 115.086 | |
C2 | O1 | C3 | 61.641 | C2 | C3 | H6 | 119.380 | |
C2 | C3 | H7 | 119.380 | C3 | C2 | H4 | 119.380 | |
C3 | C2 | H5 | 119.380 | H4 | C2 | H5 | 115.964 | |
H6 | C3 | H7 | 115.964 |