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 | -369.197114 |
Energy at 298.15K | -369.203654 |
HF Energy | -368.890175 |
Nuclear repulsion energy | 58.790382 |
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 | 2525 | 2431 | ||||
2 | A1 | 2490 | 2398 | ||||
3 | A1 | 1134 | 1092 | ||||
4 | A1 | 1051 | 1012 | ||||
5 | A1 | 507 | 488 | ||||
6 | A2 | 239 | 230 | ||||
7 | E | 2579 | 2484 | ||||
7 | E | 2579 | 2484 | ||||
8 | E | 2534 | 2440 | ||||
8 | E | 2534 | 2440 | ||||
9 | E | 1187 | 1143 | ||||
9 | E | 1187 | 1143 | ||||
10 | E | 1163 | 1120 | ||||
10 | E | 1163 | 1120 | ||||
11 | E | 863 | 831 | ||||
11 | E | 863 | 831 | ||||
12 | E | 387 | 373 | ||||
12 | E | 387 | 372 |
A | B | C |
---|---|---|
1.90650 | 0.34440 | 0.34440 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.405 |
P2 | 0.000 | 0.000 | 0.562 |
H3 | 0.000 | -1.174 | -1.683 |
H4 | -1.016 | 0.587 | -1.683 |
H5 | 1.016 | 0.587 | -1.683 |
H6 | 0.000 | 1.244 | 1.217 |
H7 | -1.077 | -0.622 | 1.217 |
H8 | 1.077 | -0.622 | 1.217 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9663 | 1.2062 | 1.2062 | 1.2062 | 2.9014 | 2.9014 | 2.9014 | P2 | 1.9663 | 2.5331 | 2.5331 | 2.5331 | 1.4057 | 1.4057 | 1.4057 | H3 | 1.2062 | 2.5331 | 2.0328 | 2.0328 | 3.7753 | 3.1423 | 3.1423 | H4 | 1.2062 | 2.5331 | 2.0328 | 2.0328 | 3.1423 | 3.1423 | 3.7753 | H5 | 1.2062 | 2.5331 | 2.0328 | 2.0328 | 3.1423 | 3.7753 | 3.1423 | H6 | 2.9014 | 1.4057 | 3.7753 | 3.1423 | 3.1423 | 2.1544 | 2.1544 | H7 | 2.9014 | 1.4057 | 3.1423 | 3.1423 | 3.7753 | 2.1544 | 2.1544 | H8 | 2.9014 | 1.4057 | 3.1423 | 3.7753 | 3.1423 | 2.1544 | 2.1544 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.770 | B1 | P2 | H7 | 117.770 | |
B1 | P2 | H8 | 117.770 | P2 | B1 | H3 | 103.354 | |
P2 | B1 | H4 | 103.354 | P2 | B1 | H5 | 103.354 | |
H3 | B1 | H4 | 114.833 | H3 | B1 | H5 | 114.833 | |
H4 | B1 | H5 | 114.833 | H6 | P2 | H7 | 100.042 | |
H6 | P2 | H8 | 100.042 | H7 | P2 | H8 | 100.042 |