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 | -369.195453 |
Energy at 298.15K | -369.201877 |
HF Energy | -368.879971 |
Nuclear repulsion energy | 58.247450 |
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 | 2468 | 2468 | ||||
2 | A1 | 2440 | 2440 | ||||
3 | A1 | 1094 | 1094 | ||||
4 | A1 | 1006 | 1006 | ||||
5 | A1 | 503 | 503 | ||||
6 | A2 | 212 | 212 | ||||
7 | E | 2523 | 2523 | ||||
7 | E | 2523 | 2523 | ||||
8 | E | 2483 | 2483 | ||||
8 | E | 2482 | 2482 | ||||
9 | E | 1157 | 1157 | ||||
9 | E | 1157 | 1157 | ||||
10 | E | 1124 | 1124 | ||||
10 | E | 1123 | 1123 | ||||
11 | E | 829 | 829 | ||||
11 | E | 829 | 829 | ||||
12 | E | 368 | 368 | ||||
12 | E | 368 | 368 |
A | B | C |
---|---|---|
1.86431 | 0.33882 | 0.33882 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.417 |
P2 | 0.000 | 0.000 | 0.565 |
H3 | 0.000 | -1.189 | -1.694 |
H4 | -1.030 | 0.594 | -1.694 |
H5 | 1.030 | 0.594 | -1.694 |
H6 | 0.000 | 1.256 | 1.229 |
H7 | -1.088 | -0.628 | 1.229 |
H8 | 1.088 | -0.628 | 1.229 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9821 | 1.2207 | 1.2207 | 1.2207 | 2.9287 | 2.9287 | 2.9287 | P2 | 1.9821 | 2.5528 | 2.5528 | 2.5528 | 1.4205 | 1.4205 | 1.4205 | H3 | 1.2207 | 2.5528 | 2.0591 | 2.0591 | 3.8104 | 3.1686 | 3.1686 | H4 | 1.2207 | 2.5528 | 2.0591 | 2.0591 | 3.1686 | 3.1686 | 3.8104 | H5 | 1.2207 | 2.5528 | 2.0591 | 2.0591 | 3.1686 | 3.8104 | 3.1686 | H6 | 2.9287 | 1.4205 | 3.8104 | 3.1686 | 3.1686 | 2.1753 | 2.1753 | H7 | 2.9287 | 1.4205 | 3.1686 | 3.1686 | 3.8104 | 2.1753 | 2.1753 | H8 | 2.9287 | 1.4205 | 3.1686 | 3.8104 | 3.1686 | 2.1753 | 2.1753 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.853 | B1 | P2 | H7 | 117.853 | |
B1 | P2 | H8 | 117.853 | P2 | B1 | H3 | 103.117 | |
P2 | B1 | H4 | 103.117 | P2 | B1 | H5 | 103.117 | |
H3 | B1 | H4 | 115.008 | H3 | B1 | H5 | 115.008 | |
H4 | B1 | H5 | 115.008 | H6 | P2 | H7 | 99.938 | |
H6 | P2 | H8 | 99.938 | H7 | P2 | H8 | 99.938 |