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 | -369.654541 |
Energy at 298.15K | |
HF Energy | -369.527424 |
Nuclear repulsion energy | 59.074590 |
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 | 2514 | 2514 | 39.03 | |||
2 | A1 | 2477 | 2477 | 45.31 | |||
3 | A1 | 1125 | 1125 | 10.25 | |||
4 | A1 | 1050 | 1050 | 232.45 | |||
5 | A1 | 520 | 520 | 0.53 | |||
6 | A2 | 242 | 242 | 0.00 | |||
7 | E | 2556 | 2556 | 149.49 | |||
7 | E | 2556 | 2556 | 149.50 | |||
8 | E | 2521 | 2521 | 1.69 | |||
8 | E | 2521 | 2521 | 1.69 | |||
9 | E | 1175 | 1175 | 10.59 | |||
9 | E | 1175 | 1175 | 10.59 | |||
10 | E | 1156 | 1156 | 3.70 | |||
10 | E | 1156 | 1156 | 3.70 | |||
11 | E | 862 | 862 | 2.62 | |||
11 | E | 862 | 862 | 2.62 | |||
12 | E | 396 | 396 | 1.87 | |||
12 | E | 396 | 396 | 1.87 |
A | B | C |
---|---|---|
1.91354 | 0.34945 | 0.34945 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.391 |
P2 | 0.000 | 0.000 | 0.557 |
H3 | 0.000 | -1.170 | -1.677 |
H4 | -1.013 | 0.585 | -1.677 |
H5 | 1.013 | 0.585 | -1.677 |
H6 | 0.000 | 1.243 | 1.210 |
H7 | -1.077 | -0.622 | 1.210 |
H8 | 1.077 | -0.622 | 1.210 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9479 | 1.2041 | 1.2041 | 1.2041 | 2.8832 | 2.8832 | 2.8832 | P2 | 1.9479 | 2.5217 | 2.5217 | 2.5217 | 1.4045 | 1.4045 | 1.4045 | H3 | 1.2041 | 2.5217 | 2.0258 | 2.0258 | 3.7630 | 3.1301 | 3.1301 | H4 | 1.2041 | 2.5217 | 2.0258 | 2.0258 | 3.1301 | 3.1301 | 3.7630 | H5 | 1.2041 | 2.5217 | 2.0258 | 2.0258 | 3.1301 | 3.7630 | 3.1301 | H6 | 2.8832 | 1.4045 | 3.7630 | 3.1301 | 3.1301 | 2.1535 | 2.1535 | H7 | 2.8832 | 1.4045 | 3.1301 | 3.1301 | 3.7630 | 2.1535 | 2.1535 | H8 | 2.8832 | 1.4045 | 3.1301 | 3.7630 | 3.1301 | 2.1535 | 2.1535 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.725 | B1 | P2 | H7 | 117.725 | |
B1 | P2 | H8 | 117.725 | P2 | B1 | H3 | 103.751 | |
P2 | B1 | H4 | 103.751 | P2 | B1 | H5 | 103.751 | |
H3 | B1 | H4 | 114.535 | H3 | B1 | H5 | 114.535 | |
H4 | B1 | H5 | 114.535 | H6 | P2 | H7 | 100.099 | |
H6 | P2 | H8 | 100.099 | H7 | P2 | H8 | 100.099 |