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 | -369.258605 |
Energy at 298.15K | |
HF Energy | -368.909077 |
Nuclear repulsion energy | 59.197389 |
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 | 24.18 | |||
2 | A1 | 2470 | 2470 | 47.38 | |||
3 | A1 | 1124 | 1124 | 22.69 | |||
4 | A1 | 1043 | 1043 | 211.46 | |||
5 | A1 | 528 | 528 | 1.06 | |||
6 | A2 | 238 | 238 | 0.00 | |||
7 | E | 2553 | 2553 | 135.30 | |||
7 | E | 2553 | 2553 | 135.30 | |||
8 | E | 2522 | 2522 | 0.53 | |||
8 | E | 2522 | 2522 | 0.53 | |||
9 | E | 1183 | 1183 | 7.63 | |||
9 | E | 1183 | 1183 | 7.63 | |||
10 | E | 1158 | 1158 | 4.36 | |||
10 | E | 1158 | 1158 | 4.36 | |||
11 | E | 853 | 853 | 2.99 | |||
11 | E | 853 | 853 | 2.99 | |||
12 | E | 384 | 384 | 0.87 | |||
12 | E | 384 | 384 | 0.87 |
A | B | C |
---|---|---|
1.91487 | 0.35127 | 0.35127 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.388 |
P2 | 0.000 | 0.000 | 0.555 |
H3 | 0.000 | -1.172 | -1.671 |
H4 | -1.015 | 0.586 | -1.671 |
H5 | 1.015 | 0.586 | -1.671 |
H6 | 0.000 | 1.240 | 1.206 |
H7 | -1.074 | -0.620 | 1.206 |
H8 | 1.074 | -0.620 | 1.206 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9430 | 1.2061 | 1.2061 | 1.2061 | 2.8752 | 2.8752 | 2.8752 | P2 | 1.9430 | 2.5162 | 2.5162 | 2.5162 | 1.4005 | 1.4005 | 1.4005 | H3 | 1.2061 | 2.5162 | 2.0305 | 2.0305 | 3.7548 | 3.1206 | 3.1206 | H4 | 1.2061 | 2.5162 | 2.0305 | 2.0305 | 3.1206 | 3.1206 | 3.7548 | H5 | 1.2061 | 2.5162 | 2.0305 | 2.0305 | 3.1206 | 3.7548 | 3.1206 | H6 | 2.8752 | 1.4005 | 3.7548 | 3.1206 | 3.1206 | 2.1476 | 2.1476 | H7 | 2.8752 | 1.4005 | 3.1206 | 3.1206 | 3.7548 | 2.1476 | 2.1476 | H8 | 2.8752 | 1.4005 | 3.1206 | 3.7548 | 3.1206 | 2.1476 | 2.1476 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.703 | B1 | P2 | H7 | 117.703 | |
B1 | P2 | H8 | 117.703 | P2 | B1 | H3 | 103.592 | |
P2 | B1 | H4 | 103.592 | P2 | B1 | H5 | 103.592 | |
H3 | B1 | H4 | 114.655 | H3 | B1 | H5 | 114.655 | |
H4 | B1 | H5 | 114.655 | H6 | P2 | H7 | 100.126 | |
H6 | P2 | H8 | 100.126 | H7 | P2 | H8 | 100.126 |