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 | -138.736679 |
Energy at 298.15K | -138.739275 |
HF Energy | -138.457999 |
Nuclear repulsion energy | 53.649807 |
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 | 3076 | 3076 | 0.10 | |||
2 | A1 | 2066 | 2066 | 114.32 | |||
3 | A1 | 1459 | 1459 | 38.05 | |||
4 | A1 | 829 | 829 | 0.03 | |||
5 | E | 3144 | 3144 | 2.21 | |||
5 | E | 3144 | 3144 | 2.21 | |||
6 | E | 1555 | 1555 | 9.54 | |||
6 | E | 1555 | 1555 | 9.54 | |||
7 | E | 1001 | 1001 | 28.21 | |||
7 | E | 1001 | 1001 | 28.21 | |||
8 | E | 371 | 371 | 7.88 | |||
8 | E | 371 | 371 | 7.88 |
A | B | C |
---|---|---|
5.28967 | 0.25844 | 0.25844 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.308 |
B2 | 0.000 | 0.000 | 0.237 |
O3 | 0.000 | 0.000 | 1.468 |
H4 | 0.000 | 1.027 | -1.694 |
H5 | 0.889 | -0.513 | -1.694 |
H6 | -0.889 | -0.513 | -1.694 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5455 | 2.7761 | 1.0967 | 1.0967 | 1.0967 | B2 | 1.5455 | 1.2306 | 2.1871 | 2.1871 | 2.1871 | O3 | 2.7761 | 1.2306 | 3.3243 | 3.3243 | 3.3243 | H4 | 1.0967 | 2.1871 | 3.3243 | 1.7782 | 1.7782 | H5 | 1.0967 | 2.1871 | 3.3243 | 1.7782 | 1.7782 | H6 | 1.0967 | 2.1871 | 3.3243 | 1.7782 | 1.7782 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 110.586 | |
B2 | C1 | H5 | 110.586 | B2 | C1 | H6 | 110.586 | |
H4 | C1 | H5 | 108.334 | H4 | C1 | H6 | 108.334 | |
H5 | C1 | H6 | 108.334 |