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 | -364.840828 |
Energy at 298.15K | -364.847420 |
HF Energy | -364.754820 |
Nuclear repulsion energy | 58.766475 |
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 | 2937 | 2610 | 10.42 | |||
2 | A1 | 2932 | 2606 | 9.06 | |||
3 | A1 | 1405 | 1249 | 120.99 | |||
4 | A1 | 1230 | 1093 | 221.42 | |||
5 | A1 | 574 | 510 | 10.04 | |||
6 | A2 | 169 | 150 | 0.00 | |||
7 | E | 3117 | 2770 | 34.08 | |||
7 | E | 3117 | 2770 | 34.08 | |||
8 | E | 2993 | 2660 | 0.04 | |||
8 | E | 2993 | 2660 | 0.04 | |||
9 | E | 1486 | 1321 | 11.54 | |||
9 | E | 1486 | 1321 | 11.54 | |||
10 | E | 1366 | 1214 | 21.62 | |||
10 | E | 1366 | 1214 | 21.62 | |||
11 | E | 1051 | 934 | 0.00 | |||
11 | E | 1051 | 934 | 0.00 | |||
12 | E | 478 | 425 | 2.23 | |||
12 | E | 478 | 425 | 2.23 |
A | B | C |
---|---|---|
1.98846 | 0.33595 | 0.33595 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.428 |
P2 | 0.000 | 0.000 | 0.572 |
H3 | 0.000 | -1.139 | -1.707 |
H4 | -0.987 | 0.570 | -1.707 |
H5 | 0.987 | 0.570 | -1.707 |
H6 | 0.000 | 1.227 | 1.227 |
H7 | -1.063 | -0.614 | 1.227 |
H8 | 1.063 | -0.614 | 1.227 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 2.0000 | 1.1730 | 1.1730 | 1.1730 | 2.9248 | 2.9248 | 2.9248 | P2 | 2.0000 | 2.5480 | 2.5480 | 2.5480 | 1.3909 | 1.3909 | 1.3909 | H3 | 1.1730 | 2.5480 | 1.9734 | 1.9734 | 3.7694 | 3.1645 | 3.1645 | H4 | 1.1730 | 2.5480 | 1.9734 | 1.9734 | 3.1645 | 3.1645 | 3.7694 | H5 | 1.1730 | 2.5480 | 1.9734 | 1.9734 | 3.1645 | 3.7694 | 3.1645 | H6 | 2.9248 | 1.3909 | 3.7694 | 3.1645 | 3.1645 | 2.1254 | 2.1254 | H7 | 2.9248 | 1.3909 | 3.1645 | 3.1645 | 3.7694 | 2.1254 | 2.1254 | H8 | 2.9248 | 1.3909 | 3.1645 | 3.7694 | 3.1645 | 2.1254 | 2.1254 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 118.089 | B1 | P2 | H7 | 118.089 | |
B1 | P2 | H8 | 118.089 | P2 | B1 | H3 | 103.761 | |
P2 | B1 | H4 | 103.761 | P2 | B1 | H5 | 103.761 | |
H3 | B1 | H4 | 114.527 | H3 | B1 | H5 | 114.527 | |
H4 | B1 | H5 | 114.527 | H6 | P2 | H7 | 99.640 | |
H6 | P2 | H8 | 99.640 | H7 | P2 | H8 | 99.640 |