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 | -369.263315 |
Energy at 298.15K | -369.269936 |
HF Energy | -368.877054 |
Nuclear repulsion energy | 59.026585 |
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 | 2489 | 27.72 | |||
2 | A1 | 2467 | 2467 | 54.31 | |||
3 | A1 | 1132 | 1132 | 7.62 | |||
4 | A1 | 1056 | 1056 | 214.23 | |||
5 | A1 | 547 | 547 | 0.27 | |||
6 | A2 | 242 | 242 | 0.00 | |||
7 | E | 2553 | 2553 | 132.20 | |||
7 | E | 2553 | 2553 | 132.20 | |||
8 | E | 2500 | 2500 | 9.71 | |||
8 | E | 2500 | 2500 | 9.71 | |||
9 | E | 1173 | 1173 | 12.44 | |||
9 | E | 1173 | 1173 | 12.44 | |||
10 | E | 1155 | 1155 | 0.00 | |||
10 | E | 1155 | 1155 | 0.00 | |||
11 | E | 881 | 881 | 2.24 | |||
11 | E | 881 | 881 | 2.24 | |||
12 | E | 416 | 416 | 2.33 | |||
12 | E | 416 | 416 | 2.33 |
A | B | C |
---|---|---|
1.90199 | 0.34975 | 0.34975 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.386 |
P2 | 0.000 | 0.000 | 0.558 |
H3 | 0.000 | -1.172 | -1.685 |
H4 | -1.015 | 0.586 | -1.685 |
H5 | 1.015 | 0.586 | -1.685 |
H6 | 0.000 | 1.248 | 1.207 |
H7 | -1.081 | -0.624 | 1.207 |
H8 | 1.081 | -0.624 | 1.207 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9437 | 1.2100 | 1.2100 | 1.2100 | 2.8773 | 2.8773 | 2.8773 | P2 | 1.9437 | 2.5310 | 2.5310 | 2.5310 | 1.4065 | 1.4065 | 1.4065 | H3 | 1.2100 | 2.5310 | 2.0306 | 2.0306 | 3.7711 | 3.1357 | 3.1357 | H4 | 1.2100 | 2.5310 | 2.0306 | 2.0306 | 3.1357 | 3.1357 | 3.7711 | H5 | 1.2100 | 2.5310 | 2.0306 | 2.0306 | 3.1357 | 3.7711 | 3.1357 | H6 | 2.8773 | 1.4065 | 3.7711 | 3.1357 | 3.1357 | 2.1613 | 2.1613 | H7 | 2.8773 | 1.4065 | 3.1357 | 3.1357 | 3.7711 | 2.1613 | 2.1613 | H8 | 2.8773 | 1.4065 | 3.1357 | 3.7711 | 3.1357 | 2.1613 | 2.1613 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.478 | B1 | P2 | H7 | 117.478 | |
B1 | P2 | H8 | 117.478 | P2 | B1 | H3 | 104.327 | |
P2 | B1 | H4 | 104.327 | P2 | B1 | H5 | 104.327 | |
H3 | B1 | H4 | 114.089 | H3 | B1 | H5 | 114.089 | |
H4 | B1 | H5 | 114.089 | H6 | P2 | H7 | 100.408 | |
H6 | P2 | H8 | 100.408 | H7 | P2 | H8 | 100.408 |