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 | -152.294487 |
Energy at 298.15K | |
HF Energy | -151.999354 |
Nuclear repulsion energy | 73.221248 |
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 | 3209 | 2986 | 1.62 | |||
2 | A1 | 1616 | 1504 | 0.00 | |||
3 | A1 | 1253 | 1166 | 7.66 | |||
4 | A1 | 1178 | 1096 | 3.83 | |||
5 | A1 | 846 | 787 | 25.52 | |||
6 | A2 | 3283 | 3054 | 0.00 | |||
7 | A2 | 1235 | 1149 | 0.00 | |||
8 | A2 | 1034 | 962 | 0.00 | |||
9 | B1 | 3301 | 3071 | 34.65 | |||
10 | B1 | 1153 | 1073 | 2.18 | |||
11 | B1 | 871 | 810 | 0.01 | |||
12 | B2 | 3195 | 2973 | 17.39 | |||
13 | B2 | 1597 | 1486 | 0.03 | |||
14 | B2 | 1179 | 1097 | 12.04 | |||
15 | B2 | 824 | 767 | 1.66 |
A | B | C |
---|---|---|
0.78018 | 0.72489 | 0.44278 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.903 |
C2 | 0.000 | 0.745 | -0.395 |
C3 | 0.000 | -0.745 | -0.395 |
H4 | 0.918 | 1.272 | -0.622 |
H5 | -0.918 | 1.272 | -0.622 |
H6 | -0.918 | -1.272 | -0.622 |
H7 | 0.918 | -1.272 | -0.622 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4969 | 1.4969 | 2.1878 | 2.1878 | 2.1878 | 2.1878 | C2 | 1.4969 | 1.4909 | 1.0822 | 1.0822 | 2.2280 | 2.2280 | C3 | 1.4969 | 1.4909 | 2.2280 | 2.2280 | 1.0822 | 1.0822 | H4 | 2.1878 | 1.0822 | 2.2280 | 1.8355 | 3.1371 | 2.5441 | H5 | 2.1878 | 1.0822 | 2.2280 | 1.8355 | 2.5441 | 3.1371 | H6 | 2.1878 | 2.2280 | 1.0822 | 3.1371 | 2.5441 | 1.8355 | H7 | 2.1878 | 2.2280 | 1.0822 | 2.5441 | 3.1371 | 1.8355 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 60.132 | O1 | C2 | H4 | 115.108 | |
O1 | C2 | H5 | 115.108 | O1 | C3 | C2 | 60.132 | |
O1 | C3 | H6 | 115.108 | O1 | C3 | H7 | 115.108 | |
C2 | O1 | C3 | 59.736 | C2 | C3 | H6 | 119.116 | |
C2 | C3 | H7 | 119.116 | C3 | C2 | H4 | 119.116 | |
C3 | C2 | H5 | 119.116 | H4 | C2 | H5 | 116.000 | |
H6 | C3 | H7 | 116.000 |