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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -139.711182 |
Energy at 298.15K | |
HF Energy | -139.193298 |
Nuclear repulsion energy | 56.258291 |
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 | 2488 | 2377 | 5.11 | |||
2 | A1 | 2233 | 2134 | 326.97 | |||
3 | A1 | 1126 | 1076 | 24.14 | |||
4 | A1 | 674 | 644 | 26.40 | |||
5 | E | 2566 | 2452 | 64.42 | |||
5 | E | 2566 | 2452 | 64.42 | |||
6 | E | 1160 | 1109 | 0.28 | |||
6 | E | 1160 | 1109 | 0.28 | |||
7 | E | 853 | 815 | 1.18 | |||
7 | E | 853 | 815 | 1.18 | |||
8 | E | 309 | 295 | 10.26 | |||
8 | E | 309 | 295 | 10.26 |
A | B | C |
---|---|---|
4.07431 | 0.28548 | 0.28548 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.365 |
C2 | 0.000 | 0.000 | 0.197 |
O3 | 0.000 | 0.000 | 1.325 |
H4 | 0.000 | 1.170 | -1.651 |
H5 | 1.013 | -0.585 | -1.651 |
H6 | -1.013 | -0.585 | -1.651 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5614 | 2.6893 | 1.2044 | 1.2044 | 1.2044 | C2 | 1.5614 | 1.1280 | 2.1870 | 2.1870 | 2.1870 | O3 | 2.6893 | 1.1280 | 3.1975 | 3.1975 | 3.1975 | H4 | 1.2044 | 2.1870 | 3.1975 | 2.0262 | 2.0262 | H5 | 1.2044 | 2.1870 | 3.1975 | 2.0262 | 2.0262 | H6 | 1.2044 | 2.1870 | 3.1975 | 2.0262 | 2.0262 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.761 | |
C2 | B1 | H5 | 103.761 | C2 | B1 | H6 | 103.761 | |
H4 | B1 | H5 | 114.527 | H4 | B1 | H6 | 114.527 | |
H5 | B1 | H6 | 114.527 |