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 | -369.193957 |
Energy at 298.15K | -369.200385 |
HF Energy | -368.879682 |
Nuclear repulsion energy | 58.247541 |
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 | 2469 | 2376 | ||||
2 | A1 | 2447 | 2355 | ||||
3 | A1 | 1096 | 1055 | ||||
4 | A1 | 1008 | 970 | ||||
5 | A1 | 504 | 485 | ||||
6 | A2 | 214 | 206 | ||||
7 | E | 2527 | 2433 | ||||
7 | E | 2527 | 2432 | ||||
8 | E | 2485 | 2391 | ||||
8 | E | 2484 | 2391 | ||||
9 | E | 1157 | 1114 | ||||
9 | E | 1157 | 1114 | ||||
10 | E | 1127 | 1084 | ||||
10 | E | 1126 | 1084 | ||||
11 | E | 831 | 800 | ||||
11 | E | 831 | 800 | ||||
12 | E | 369 | 355 | ||||
12 | E | 369 | 355 |
A | B | C |
---|---|---|
1.86287 | 0.33893 | 0.33893 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.416 |
P2 | 0.000 | 0.000 | 0.565 |
H3 | 0.000 | -1.190 | -1.694 |
H4 | -1.030 | 0.595 | -1.694 |
H5 | 1.030 | 0.595 | -1.694 |
H6 | 0.000 | 1.256 | 1.228 |
H7 | -1.088 | -0.628 | 1.228 |
H8 | 1.088 | -0.628 | 1.228 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9817 | 1.2214 | 1.2214 | 1.2214 | 2.9281 | 2.9281 | 2.9281 | P2 | 1.9817 | 2.5529 | 2.5529 | 2.5529 | 1.4205 | 1.4205 | 1.4205 | H3 | 1.2214 | 2.5529 | 2.0604 | 2.0604 | 3.8105 | 3.1681 | 3.1681 | H4 | 1.2214 | 2.5529 | 2.0604 | 2.0604 | 3.1681 | 3.1681 | 3.8105 | H5 | 1.2214 | 2.5529 | 2.0604 | 2.0604 | 3.1681 | 3.8105 | 3.1681 | H6 | 2.9281 | 1.4205 | 3.8105 | 3.1681 | 3.1681 | 2.1758 | 2.1758 | H7 | 2.9281 | 1.4205 | 3.1681 | 3.1681 | 3.8105 | 2.1758 | 2.1758 | H8 | 2.9281 | 1.4205 | 3.1681 | 3.8105 | 3.1681 | 2.1758 | 2.1758 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.833 | B1 | P2 | H7 | 117.833 | |
B1 | P2 | H8 | 117.833 | P2 | B1 | H3 | 103.115 | |
P2 | B1 | H4 | 103.115 | P2 | B1 | H5 | 103.115 | |
H3 | B1 | H4 | 115.010 | H3 | B1 | H5 | 115.010 | |
H4 | B1 | H5 | 115.010 | H6 | P2 | H7 | 99.962 | |
H6 | P2 | H8 | 99.962 | H7 | P2 | H8 | 99.962 |