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 | -369.209462 |
Energy at 298.15K | -369.216064 |
HF Energy | -368.902301 |
Nuclear repulsion energy | 59.333552 |
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 | 2559 | 2359 | 26.97 | |||
2 | A1 | 2498 | 2303 | 48.11 | |||
3 | A1 | 1150 | 1060 | 29.05 | |||
4 | A1 | 1065 | 981 | 210.53 | |||
5 | A1 | 535 | 493 | 0.92 | |||
6 | A2 | 241 | 222 | 0.00 | |||
7 | E | 2582 | 2380 | 139.14 | |||
7 | E | 2582 | 2380 | 139.14 | |||
8 | E | 2561 | 2361 | 12.10 | |||
8 | E | 2561 | 2361 | 12.10 | |||
9 | E | 1205 | 1111 | 8.41 | |||
9 | E | 1205 | 1111 | 8.41 | |||
10 | E | 1181 | 1088 | 4.41 | |||
10 | E | 1181 | 1088 | 4.41 | |||
11 | E | 873 | 805 | 3.92 | |||
11 | E | 873 | 805 | 3.92 | |||
12 | E | 398 | 366 | 1.05 | |||
12 | E | 398 | 366 | 1.05 |
A | B | C |
---|---|---|
1.92517 | 0.35250 | 0.35250 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.385 |
P2 | 0.000 | 0.000 | 0.555 |
H3 | 0.000 | -1.169 | -1.669 |
H4 | -1.012 | 0.584 | -1.669 |
H5 | 1.012 | 0.584 | -1.669 |
H6 | 0.000 | 1.237 | 1.201 |
H7 | -1.071 | -0.619 | 1.201 |
H8 | 1.071 | -0.619 | 1.201 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9402 | 1.2026 | 1.2026 | 1.2026 | 2.8669 | 2.8669 | 2.8669 | P2 | 1.9402 | 2.5125 | 2.5125 | 2.5125 | 1.3957 | 1.3957 | 1.3957 | H3 | 1.2026 | 2.5125 | 2.0241 | 2.0241 | 3.7451 | 3.1127 | 3.1127 | H4 | 1.2026 | 2.5125 | 2.0241 | 2.0241 | 3.1127 | 3.1127 | 3.7451 | H5 | 1.2026 | 2.5125 | 2.0241 | 2.0241 | 3.1127 | 3.7451 | 3.1127 | H6 | 2.8669 | 1.3957 | 3.7451 | 3.1127 | 3.1127 | 2.1428 | 2.1428 | H7 | 2.8669 | 1.3957 | 3.1127 | 3.1127 | 3.7451 | 2.1428 | 2.1428 | H8 | 2.8669 | 1.3957 | 3.1127 | 3.7451 | 3.1127 | 2.1428 | 2.1428 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.574 | B1 | P2 | H7 | 117.574 | |
B1 | P2 | H8 | 117.574 | P2 | B1 | H3 | 103.660 | |
P2 | B1 | H4 | 103.660 | P2 | B1 | H5 | 103.660 | |
H3 | B1 | H4 | 114.604 | H3 | B1 | H5 | 114.604 | |
H4 | B1 | H5 | 114.604 | H6 | P2 | H7 | 100.288 | |
H6 | P2 | H8 | 100.288 | H7 | P2 | H8 | 100.288 |