Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -139.598903 |
Energy at 298.15K | -139.601126 |
HF Energy | -139.152183 |
Nuclear repulsion energy | 55.590722 |
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 | 2481 | 2481 | ||||
2 | A1 | 2231 | 2231 | ||||
3 | A1 | 1103 | 1103 | ||||
4 | A1 | 662 | 662 | ||||
5 | E | 2565 | 2565 | ||||
5 | E | 2565 | 2565 | ||||
6 | E | 1137 | 1137 | ||||
6 | E | 1137 | 1137 | ||||
7 | E | 838 | 838 | ||||
7 | E | 838 | 838 | ||||
8 | E | 299 | 299 | ||||
8 | E | 299 | 299 |
A | B | C |
---|---|---|
3.94978 | 0.27843 | 0.27843 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.384 |
C2 | 0.000 | 0.000 | 0.201 |
O3 | 0.000 | 0.000 | 1.340 |
H4 | 0.000 | 1.188 | -1.669 |
H5 | 1.029 | -0.594 | -1.669 |
H6 | -1.029 | -0.594 | -1.669 |
B1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.5856 | 2.7239 | 1.2218 | 1.2218 | 1.2218 | C2 | 1.5856 | 1.1383 | 2.2159 | 2.2159 | 2.2159 | O3 | 2.7239 | 1.1383 | 3.2349 | 3.2349 | 3.2349 | H4 | 1.2218 | 2.2159 | 3.2349 | 2.0579 | 2.0579 | H5 | 1.2218 | 2.2159 | 3.2349 | 2.0579 | 2.0579 | H6 | 1.2218 | 2.2159 | 3.2349 | 2.0579 | 2.0579 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | C2 | O3 | 180.000 | C2 | B1 | H4 | 103.484 | |
C2 | B1 | H5 | 103.484 | C2 | B1 | H6 | 103.484 | |
H4 | B1 | H5 | 114.737 | H4 | B1 | H6 | 114.737 | |
H5 | B1 | H6 | 114.737 |