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 | -364.837992 |
Energy at 298.15K | -364.844579 |
HF Energy | -364.754821 |
Nuclear repulsion energy | 58.733378 |
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 | 2935 | 2559 | 12.99 | |||
2 | A1 | 2930 | 2555 | 6.45 | |||
3 | A1 | 1404 | 1225 | 122.43 | |||
4 | A1 | 1230 | 1072 | 220.70 | |||
5 | A1 | 571 | 498 | 10.44 | |||
6 | A2 | 168 | 147 | 0.00 | |||
7 | E | 3116 | 2717 | 34.15 | |||
7 | E | 3116 | 2717 | 34.15 | |||
8 | E | 2991 | 2607 | 0.03 | |||
8 | E | 2991 | 2607 | 0.03 | |||
9 | E | 1486 | 1295 | 11.64 | |||
9 | E | 1486 | 1295 | 11.64 | |||
10 | E | 1365 | 1190 | 21.51 | |||
10 | E | 1365 | 1190 | 21.51 | |||
11 | E | 1050 | 916 | 0.00 | |||
11 | E | 1050 | 916 | 0.00 | |||
12 | E | 477 | 416 | 2.14 | |||
12 | E | 477 | 416 | 2.14 |
A | B | C |
---|---|---|
1.98786 | 0.33534 | 0.33534 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.430 |
P2 | 0.000 | 0.000 | 0.573 |
H3 | 0.000 | -1.140 | -1.708 |
H4 | -0.987 | 0.570 | -1.708 |
H5 | 0.987 | 0.570 | -1.708 |
H6 | 0.000 | 1.227 | 1.228 |
H7 | -1.063 | -0.614 | 1.228 |
H8 | 1.063 | -0.614 | 1.228 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 2.0023 | 1.1731 | 1.1731 | 1.1731 | 2.9269 | 2.9269 | 2.9269 | P2 | 2.0023 | 2.5495 | 2.5495 | 2.5495 | 1.3910 | 1.3910 | 1.3910 | H3 | 1.1731 | 2.5495 | 1.9739 | 1.9739 | 3.7709 | 3.1660 | 3.1660 | H4 | 1.1731 | 2.5495 | 1.9739 | 1.9739 | 3.1660 | 3.1660 | 3.7709 | H5 | 1.1731 | 2.5495 | 1.9739 | 1.9739 | 3.1660 | 3.7709 | 3.1660 | H6 | 2.9269 | 1.3910 | 3.7709 | 3.1660 | 3.1660 | 2.1256 | 2.1256 | H7 | 2.9269 | 1.3910 | 3.1660 | 3.1660 | 3.7709 | 2.1256 | 2.1256 | H8 | 2.9269 | 1.3910 | 3.1660 | 3.7709 | 3.1660 | 2.1256 | 2.1256 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 118.087 | B1 | P2 | H7 | 118.087 | |
B1 | P2 | H8 | 118.087 | P2 | B1 | H3 | 103.724 | |
P2 | B1 | H4 | 103.724 | P2 | B1 | H5 | 103.724 | |
H3 | B1 | H4 | 114.556 | H3 | B1 | H5 | 114.556 | |
H4 | B1 | H5 | 114.556 | H6 | P2 | H7 | 99.643 | |
H6 | P2 | H8 | 99.643 | H7 | P2 | H8 | 99.643 |