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 | -369.228775 |
Energy at 298.15K | |
HF Energy | -368.909475 |
Nuclear repulsion energy | 59.299495 |
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 | 2563 | 2563 | 26.74 | |||
2 | A1 | 2504 | 2504 | 46.74 | |||
3 | A1 | 1147 | 1147 | 31.16 | |||
4 | A1 | 1063 | 1063 | 210.08 | |||
5 | A1 | 528 | 528 | 0.68 | |||
6 | A2 | 240 | 240 | 0.00 | |||
7 | E | 2587 | 2587 | 143.26 | |||
7 | E | 2587 | 2587 | 143.26 | |||
8 | E | 2566 | 2566 | 9.61 | |||
8 | E | 2566 | 2566 | 9.61 | |||
9 | E | 1203 | 1203 | 9.71 | |||
9 | E | 1203 | 1203 | 9.71 | |||
10 | E | 1180 | 1180 | 3.91 | |||
10 | E | 1180 | 1180 | 3.91 | |||
11 | E | 870 | 870 | 3.45 | |||
11 | E | 870 | 870 | 3.45 | |||
12 | E | 392 | 392 | 1.03 | |||
12 | E | 392 | 392 | 1.03 |
A | B | C |
---|---|---|
1.92324 | 0.35194 | 0.35194 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.387 |
P2 | 0.000 | 0.000 | 0.556 |
H3 | 0.000 | -1.169 | -1.669 |
H4 | -1.013 | 0.585 | -1.669 |
H5 | 1.013 | 0.585 | -1.669 |
H6 | 0.000 | 1.238 | 1.201 |
H7 | -1.072 | -0.619 | 1.201 |
H8 | 1.072 | -0.619 | 1.201 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9424 | 1.2029 | 1.2029 | 1.2029 | 2.8685 | 2.8685 | 2.8685 | P2 | 1.9424 | 2.5137 | 2.5137 | 2.5137 | 1.3959 | 1.3959 | 1.3959 | H3 | 1.2029 | 2.5137 | 2.0251 | 2.0251 | 3.7461 | 3.1132 | 3.1132 | H4 | 1.2029 | 2.5137 | 2.0251 | 2.0251 | 3.1132 | 3.1132 | 3.7461 | H5 | 1.2029 | 2.5137 | 2.0251 | 2.0251 | 3.1132 | 3.7461 | 3.1132 | H6 | 2.8685 | 1.3959 | 3.7461 | 3.1132 | 3.1132 | 2.1438 | 2.1438 | H7 | 2.8685 | 1.3959 | 3.1132 | 3.1132 | 3.7461 | 2.1438 | 2.1438 | H8 | 2.8685 | 1.3959 | 3.1132 | 3.7461 | 3.1132 | 2.1438 | 2.1438 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.538 | B1 | P2 | H7 | 117.538 | |
B1 | P2 | H8 | 117.538 | P2 | B1 | H3 | 103.598 | |
P2 | B1 | H4 | 103.598 | P2 | B1 | H5 | 103.598 | |
H3 | B1 | H4 | 114.650 | H3 | B1 | H5 | 114.650 | |
H4 | B1 | H5 | 114.650 | H6 | P2 | H7 | 100.333 | |
H6 | P2 | H8 | 100.333 | H7 | P2 | H8 | 100.333 |