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 | -369.255045 |
Energy at 298.15K | -369.261577 |
HF Energy | -368.902086 |
Nuclear repulsion energy | 59.238057 |
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 | 2489 | 2456 | ||||
2 | A1 | 2450 | 2418 | ||||
3 | A1 | 1110 | 1096 | ||||
4 | A1 | 1030 | 1017 | ||||
5 | A1 | 542 | 535 | ||||
6 | A2 | 239 | 236 | ||||
7 | E | 2532 | 2499 | ||||
7 | E | 2532 | 2498 | ||||
8 | E | 2499 | 2466 | ||||
8 | E | 2499 | 2466 | ||||
9 | E | 1169 | 1154 | ||||
9 | E | 1169 | 1154 | ||||
10 | E | 1145 | 1130 | ||||
10 | E | 1145 | 1130 | ||||
11 | E | 846 | 835 | ||||
11 | E | 846 | 835 | ||||
12 | E | 382 | 377 | ||||
12 | E | 382 | 377 |
A | B | C |
---|---|---|
1.91027 | 0.35282 | 0.35282 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.384 |
P2 | 0.000 | 0.000 | 0.553 |
H3 | 0.000 | -1.174 | -1.667 |
H4 | -1.017 | 0.587 | -1.667 |
H5 | 1.017 | 0.587 | -1.667 |
H6 | 0.000 | 1.241 | 1.208 |
H7 | -1.075 | -0.620 | 1.208 |
H8 | 1.075 | -0.620 | 1.208 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9371 | 1.2077 | 1.2077 | 1.2077 | 2.8737 | 2.8737 | 2.8737 | P2 | 1.9371 | 2.5110 | 2.5110 | 2.5110 | 1.4031 | 1.4031 | 1.4031 | H3 | 1.2077 | 2.5110 | 2.0337 | 2.0337 | 3.7543 | 3.1183 | 3.1183 | H4 | 1.2077 | 2.5110 | 2.0337 | 2.0337 | 3.1183 | 3.1183 | 3.7543 | H5 | 1.2077 | 2.5110 | 2.0337 | 2.0337 | 3.1183 | 3.7543 | 3.1183 | H6 | 2.8737 | 1.4031 | 3.7543 | 3.1183 | 3.1183 | 2.1495 | 2.1495 | H7 | 2.8737 | 1.4031 | 3.1183 | 3.1183 | 3.7543 | 2.1495 | 2.1495 | H8 | 2.8737 | 1.4031 | 3.1183 | 3.7543 | 3.1183 | 2.1495 | 2.1495 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.818 | B1 | P2 | H7 | 117.818 | |
B1 | P2 | H8 | 117.818 | P2 | B1 | H3 | 103.525 | |
P2 | B1 | H4 | 103.525 | P2 | B1 | H5 | 103.525 | |
H3 | B1 | H4 | 114.705 | H3 | B1 | H5 | 114.705 | |
H4 | B1 | H5 | 114.705 | H6 | P2 | H7 | 99.982 | |
H6 | P2 | H8 | 99.982 | H7 | P2 | H8 | 99.982 |