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 | -369.345662 |
Energy at 298.15K | -369.352126 |
HF Energy | -368.905723 |
Nuclear repulsion energy | 59.381878 |
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 | 2495 | 2495 | ||||
2 | A1 | 2464 | 2464 | ||||
3 | A1 | 1107 | 1107 | ||||
4 | A1 | 1020 | 1020 | ||||
5 | A1 | 544 | 544 | ||||
6 | A2 | 233 | 233 | ||||
7 | E | 2545 | 2545 | ||||
7 | E | 2545 | 2545 | ||||
8 | E | 2505 | 2505 | ||||
8 | E | 2505 | 2505 | ||||
9 | E | 1170 | 1170 | ||||
9 | E | 1170 | 1170 | ||||
10 | E | 1141 | 1141 | ||||
10 | E | 1141 | 1141 | ||||
11 | E | 835 | 835 | ||||
11 | E | 835 | 835 | ||||
12 | E | 363 | 363 | ||||
12 | E | 363 | 363 |
A | B | C |
---|---|---|
1.91911 | 0.35482 | 0.35482 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.381 |
P2 | 0.000 | 0.000 | 0.551 |
H3 | 0.000 | -1.170 | -1.660 |
H4 | -1.013 | 0.585 | -1.660 |
H5 | 1.013 | 0.585 | -1.660 |
H6 | 0.000 | 1.240 | 1.206 |
H7 | -1.073 | -0.620 | 1.206 |
H8 | 1.073 | -0.620 | 1.206 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9317 | 1.2029 | 1.2029 | 1.2029 | 2.8687 | 2.8687 | 2.8687 | P2 | 1.9317 | 2.5016 | 2.5016 | 2.5016 | 1.4021 | 1.4021 | 1.4021 | H3 | 1.2029 | 2.5016 | 2.0265 | 2.0265 | 3.7447 | 3.1100 | 3.1100 | H4 | 1.2029 | 2.5016 | 2.0265 | 2.0265 | 3.1100 | 3.1100 | 3.7447 | H5 | 1.2029 | 2.5016 | 2.0265 | 2.0265 | 3.1100 | 3.7447 | 3.1100 | H6 | 2.8687 | 1.4021 | 3.7447 | 3.1100 | 3.1100 | 2.1469 | 2.1469 | H7 | 2.8687 | 1.4021 | 3.1100 | 3.1100 | 3.7447 | 2.1469 | 2.1469 | H8 | 2.8687 | 1.4021 | 3.1100 | 3.7447 | 3.1100 | 2.1469 | 2.1469 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.868 | B1 | P2 | H7 | 117.868 | |
B1 | P2 | H8 | 117.868 | P2 | B1 | H3 | 103.431 | |
P2 | B1 | H4 | 103.431 | P2 | B1 | H5 | 103.431 | |
H3 | B1 | H4 | 114.776 | H3 | B1 | H5 | 114.776 | |
H4 | B1 | H5 | 114.776 | H6 | P2 | H7 | 99.919 | |
H6 | P2 | H8 | 99.919 | H7 | P2 | H8 | 99.919 |