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 | -369.211782 |
Energy at 298.15K | |
HF Energy | -368.905243 |
Nuclear repulsion energy | 59.355979 |
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 | 2544 | 2416 | 25.41 | |||
2 | A1 | 2503 | 2376 | 39.74 | |||
3 | A1 | 1118 | 1062 | 21.40 | |||
4 | A1 | 1037 | 985 | 203.82 | |||
5 | A1 | 548 | 520 | 2.44 | |||
6 | A2 | 246 | 233 | 0.00 | |||
7 | E | 2596 | 2465 | 120.53 | |||
7 | E | 2596 | 2465 | 120.53 | |||
8 | E | 2558 | 2429 | 1.95 | |||
8 | E | 2558 | 2429 | 1.95 | |||
9 | E | 1187 | 1127 | 7.07 | |||
9 | E | 1187 | 1127 | 7.07 | |||
10 | E | 1163 | 1105 | 4.32 | |||
10 | E | 1163 | 1105 | 4.32 | |||
11 | E | 851 | 808 | 3.41 | |||
11 | E | 851 | 808 | 3.41 | |||
12 | E | 385 | 366 | 0.64 | |||
12 | E | 385 | 366 | 0.64 |
A | B | C |
---|---|---|
1.91978 | 0.35392 | 0.35392 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.383 |
P2 | 0.000 | 0.000 | 0.553 |
H3 | 0.000 | -1.170 | -1.662 |
H4 | -1.013 | 0.585 | -1.662 |
H5 | 1.013 | 0.585 | -1.662 |
H6 | 0.000 | 1.239 | 1.204 |
H7 | -1.073 | -0.620 | 1.204 |
H8 | 1.073 | -0.620 | 1.204 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9353 | 1.2026 | 1.2026 | 1.2026 | 2.8685 | 2.8685 | 2.8685 | P2 | 1.9353 | 2.5048 | 2.5048 | 2.5048 | 1.4003 | 1.4003 | 1.4003 | H3 | 1.2026 | 2.5048 | 2.0259 | 2.0259 | 3.7444 | 3.1099 | 3.1099 | H4 | 1.2026 | 2.5048 | 2.0259 | 2.0259 | 3.1099 | 3.1099 | 3.7444 | H5 | 1.2026 | 2.5048 | 2.0259 | 2.0259 | 3.1099 | 3.7444 | 3.1099 | H6 | 2.8685 | 1.4003 | 3.7444 | 3.1099 | 3.1099 | 2.1468 | 2.1468 | H7 | 2.8685 | 1.4003 | 3.1099 | 3.1099 | 3.7444 | 2.1468 | 2.1468 | H8 | 2.8685 | 1.4003 | 3.1099 | 3.7444 | 3.1099 | 2.1468 | 2.1468 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.733 | B1 | P2 | H7 | 117.733 | |
B1 | P2 | H8 | 117.733 | P2 | B1 | H3 | 103.444 | |
P2 | B1 | H4 | 103.444 | P2 | B1 | H5 | 103.444 | |
H3 | B1 | H4 | 114.766 | H3 | B1 | H5 | 114.766 | |
H4 | B1 | H5 | 114.766 | H6 | P2 | H7 | 100.089 | |
H6 | P2 | H8 | 100.089 | H7 | P2 | H8 | 100.089 |