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 | -369.219098 |
Energy at 298.15K | -369.225676 |
HF Energy | -368.905602 |
Nuclear repulsion energy | 59.149008 |
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 | 2566 | 2378 | 24.14 | |||
2 | A1 | 2511 | 2327 | 52.16 | |||
3 | A1 | 1149 | 1065 | 36.30 | |||
4 | A1 | 1062 | 984 | 213.32 | |||
5 | A1 | 519 | 481 | 0.27 | |||
6 | A2 | 236 | 219 | 0.00 | |||
7 | E | 2597 | 2406 | 148.67 | |||
7 | E | 2597 | 2406 | 148.67 | |||
8 | E | 2573 | 2383 | 0.77 | |||
8 | E | 2573 | 2383 | 0.77 | |||
9 | E | 1209 | 1120 | 8.24 | |||
9 | E | 1209 | 1120 | 8.24 | |||
10 | E | 1181 | 1094 | 5.22 | |||
10 | E | 1181 | 1094 | 5.22 | |||
11 | E | 871 | 807 | 3.00 | |||
11 | E | 871 | 807 | 3.00 | |||
12 | E | 394 | 365 | 1.16 | |||
12 | E | 394 | 365 | 1.16 |
A | B | C |
---|---|---|
1.92206 | 0.34919 | 0.34919 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.393 |
P2 | 0.000 | 0.000 | 0.558 |
H3 | 0.000 | -1.168 | -1.675 |
H4 | -1.012 | 0.584 | -1.675 |
H5 | 1.012 | 0.584 | -1.675 |
H6 | 0.000 | 1.239 | 1.205 |
H7 | -1.073 | -0.620 | 1.205 |
H8 | 1.073 | -0.620 | 1.205 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9517 | 1.2017 | 1.2017 | 1.2017 | 2.8783 | 2.8783 | 2.8783 | P2 | 1.9517 | 2.5203 | 2.5203 | 2.5203 | 1.3976 | 1.3976 | 1.3976 | H3 | 1.2017 | 2.5203 | 2.0235 | 2.0235 | 3.7532 | 3.1214 | 3.1214 | H4 | 1.2017 | 2.5203 | 2.0235 | 2.0235 | 3.1214 | 3.1214 | 3.7532 | H5 | 1.2017 | 2.5203 | 2.0235 | 2.0235 | 3.1214 | 3.7532 | 3.1214 | H6 | 2.8783 | 1.3976 | 3.7532 | 3.1214 | 3.1214 | 2.1466 | 2.1466 | H7 | 2.8783 | 1.3976 | 3.1214 | 3.1214 | 3.7532 | 2.1466 | 2.1466 | H8 | 2.8783 | 1.3976 | 3.1214 | 3.7532 | 3.1214 | 2.1466 | 2.1466 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.534 | B1 | P2 | H7 | 117.534 | |
B1 | P2 | H8 | 117.534 | P2 | B1 | H3 | 103.544 | |
P2 | B1 | H4 | 103.544 | P2 | B1 | H5 | 103.544 | |
H3 | B1 | H4 | 114.692 | H3 | B1 | H5 | 114.692 | |
H4 | B1 | H5 | 114.692 | H6 | P2 | H7 | 100.338 | |
H6 | P2 | H8 | 100.338 | H7 | P2 | H8 | 100.338 |