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 | -369.192445 |
Energy at 298.15K | -369.198916 |
HF Energy | -368.880102 |
Nuclear repulsion energy | 58.480399 |
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 | 2516 | 2516 | 31.43 | |||
2 | A1 | 2477 | 2477 | 48.17 | |||
3 | A1 | 1108 | 1108 | 50.12 | |||
4 | A1 | 1018 | 1018 | 198.96 | |||
5 | A1 | 513 | 513 | 0.01 | |||
6 | A2 | 217 | 217 | 0.00 | |||
7 | E | 2564 | 2564 | 149.25 | |||
7 | E | 2564 | 2564 | 149.25 | |||
8 | E | 2531 | 2531 | 0.68 | |||
8 | E | 2531 | 2531 | 0.68 | |||
9 | E | 1171 | 1171 | 9.17 | |||
9 | E | 1171 | 1171 | 9.17 | |||
10 | E | 1142 | 1142 | 2.94 | |||
10 | E | 1142 | 1142 | 2.94 | |||
11 | E | 838 | 838 | 2.36 | |||
11 | E | 838 | 838 | 2.36 | |||
12 | E | 376 | 376 | 0.86 | |||
12 | E | 376 | 376 | 0.86 |
A | B | C |
---|---|---|
1.87794 | 0.34164 | 0.34164 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.410 |
P2 | 0.000 | 0.000 | 0.563 |
H3 | 0.000 | -1.184 | -1.689 |
H4 | -1.025 | 0.592 | -1.689 |
H5 | 1.025 | 0.592 | -1.689 |
H6 | 0.000 | 1.252 | 1.222 |
H7 | -1.084 | -0.626 | 1.222 |
H8 | 1.084 | -0.626 | 1.222 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9732 | 1.2163 | 1.2163 | 1.2163 | 2.9148 | 2.9148 | 2.9148 | P2 | 1.9732 | 2.5449 | 2.5449 | 2.5449 | 1.4149 | 1.4149 | 1.4149 | H3 | 1.2163 | 2.5449 | 2.0502 | 2.0502 | 3.7963 | 3.1568 | 3.1568 | H4 | 1.2163 | 2.5449 | 2.0502 | 2.0502 | 3.1568 | 3.1568 | 3.7963 | H5 | 1.2163 | 2.5449 | 2.0502 | 2.0502 | 3.1568 | 3.7963 | 3.1568 | H6 | 2.9148 | 1.4149 | 3.7963 | 3.1568 | 3.1568 | 2.1688 | 2.1688 | H7 | 2.9148 | 1.4149 | 3.1568 | 3.1568 | 3.7963 | 2.1688 | 2.1688 | H8 | 2.9148 | 1.4149 | 3.1568 | 3.7963 | 3.1568 | 2.1688 | 2.1688 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.756 | B1 | P2 | H7 | 117.756 | |
B1 | P2 | H8 | 117.756 | P2 | B1 | H3 | 103.291 | |
P2 | B1 | H4 | 103.291 | P2 | B1 | H5 | 103.291 | |
H3 | B1 | H4 | 114.880 | H3 | B1 | H5 | 114.880 | |
H4 | B1 | H5 | 114.880 | H6 | P2 | H7 | 100.060 | |
H6 | P2 | H8 | 100.060 | H7 | P2 | H8 | 100.060 |