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 | -369.239138 |
Energy at 298.15K | -369.245710 |
HF Energy | -368.912632 |
Nuclear repulsion energy | 59.534536 |
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 | 2546 | 2415 | 26.34 | |||
2 | A1 | 2501 | 2372 | 35.57 | |||
3 | A1 | 1116 | 1058 | 17.92 | |||
4 | A1 | 1037 | 983 | 201.70 | |||
5 | A1 | 555 | 527 | 3.22 | |||
6 | A2 | 249 | 236 | 0.00 | |||
7 | E | 2594 | 2461 | 119.54 | |||
7 | E | 2594 | 2461 | 119.54 | |||
8 | E | 2559 | 2426 | 0.84 | |||
8 | E | 2559 | 2426 | 0.84 | |||
9 | E | 1180 | 1119 | 8.33 | |||
9 | E | 1180 | 1119 | 8.33 | |||
10 | E | 1161 | 1101 | 3.16 | |||
10 | E | 1161 | 1101 | 3.16 | |||
11 | E | 850 | 806 | 3.91 | |||
11 | E | 850 | 806 | 3.91 | |||
12 | E | 386 | 366 | 0.54 | |||
12 | E | 386 | 366 | 0.54 |
A | B | C |
---|---|---|
1.92217 | 0.35696 | 0.35696 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.376 |
P2 | 0.000 | 0.000 | 0.550 |
H3 | 0.000 | -1.169 | -1.655 |
H4 | -1.013 | 0.585 | -1.655 |
H5 | 1.013 | 0.585 | -1.655 |
H6 | 0.000 | 1.238 | 1.199 |
H7 | -1.072 | -0.619 | 1.199 |
H8 | 1.072 | -0.619 | 1.199 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9262 | 1.2019 | 1.2019 | 1.2019 | 2.8575 | 2.8575 | 2.8575 | P2 | 1.9262 | 2.4955 | 2.4955 | 2.4955 | 1.3981 | 1.3981 | 1.3981 | H3 | 1.2019 | 2.4955 | 2.0252 | 2.0252 | 3.7336 | 3.0978 | 3.0978 | H4 | 1.2019 | 2.4955 | 2.0252 | 2.0252 | 3.0978 | 3.0978 | 3.7336 | H5 | 1.2019 | 2.4955 | 2.0252 | 2.0252 | 3.0978 | 3.7336 | 3.0978 | H6 | 2.8575 | 1.3981 | 3.7336 | 3.0978 | 3.0978 | 2.1449 | 2.1449 | H7 | 2.8575 | 1.3981 | 3.0978 | 3.0978 | 3.7336 | 2.1449 | 2.1449 | H8 | 2.8575 | 1.3981 | 3.0978 | 3.7336 | 3.0978 | 2.1449 | 2.1449 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.658 | B1 | P2 | H7 | 117.658 | |
B1 | P2 | H8 | 117.658 | P2 | B1 | H3 | 103.394 | |
P2 | B1 | H4 | 103.394 | P2 | B1 | H5 | 103.394 | |
H3 | B1 | H4 | 114.804 | H3 | B1 | H5 | 114.804 | |
H4 | B1 | H5 | 114.804 | H6 | P2 | H7 | 100.182 | |
H6 | P2 | H8 | 100.182 | H7 | P2 | H8 | 100.182 |