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 | -369.256572 |
Energy at 298.15K | |
HF Energy | -368.909102 |
Nuclear repulsion energy | 59.196350 |
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 | 2522 | 2401 | 23.67 | |||
2 | A1 | 2476 | 2358 | 47.44 | |||
3 | A1 | 1126 | 1072 | 24.29 | |||
4 | A1 | 1045 | 995 | 212.00 | |||
5 | A1 | 527 | 501 | 0.92 | |||
6 | A2 | 238 | 227 | 0.00 | |||
7 | E | 2562 | 2439 | 133.40 | |||
7 | E | 2562 | 2439 | 133.40 | |||
8 | E | 2530 | 2409 | 0.90 | |||
8 | E | 2530 | 2409 | 0.90 | |||
9 | E | 1185 | 1129 | 7.75 | |||
9 | E | 1185 | 1129 | 7.75 | |||
10 | E | 1161 | 1106 | 4.36 | |||
10 | E | 1161 | 1106 | 4.36 | |||
11 | E | 854 | 813 | 3.05 | |||
11 | E | 854 | 813 | 3.05 | |||
12 | E | 384 | 366 | 0.91 | |||
12 | E | 384 | 366 | 0.91 |
A | B | C |
---|---|---|
1.91581 | 0.35108 | 0.35108 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.388 |
P2 | 0.000 | 0.000 | 0.556 |
H3 | 0.000 | -1.172 | -1.671 |
H4 | -1.015 | 0.586 | -1.671 |
H5 | 1.015 | 0.586 | -1.671 |
H6 | 0.000 | 1.240 | 1.206 |
H7 | -1.074 | -0.620 | 1.206 |
H8 | 1.074 | -0.620 | 1.206 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9439 | 1.2056 | 1.2056 | 1.2056 | 2.8753 | 2.8753 | 2.8753 | P2 | 1.9439 | 2.5164 | 2.5164 | 2.5164 | 1.4000 | 1.4000 | 1.4000 | H3 | 1.2056 | 2.5164 | 2.0298 | 2.0298 | 3.7542 | 3.1202 | 3.1202 | H4 | 1.2056 | 2.5164 | 2.0298 | 2.0298 | 3.1202 | 3.1202 | 3.7542 | H5 | 1.2056 | 2.5164 | 2.0298 | 2.0298 | 3.1202 | 3.7542 | 3.1202 | H6 | 2.8753 | 1.4000 | 3.7542 | 3.1202 | 3.1202 | 2.1473 | 2.1473 | H7 | 2.8753 | 1.4000 | 3.1202 | 3.1202 | 3.7542 | 2.1473 | 2.1473 | H8 | 2.8753 | 1.4000 | 3.1202 | 3.7542 | 3.1202 | 2.1473 | 2.1473 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.681 | B1 | P2 | H7 | 117.681 | |
B1 | P2 | H8 | 117.681 | P2 | B1 | H3 | 103.574 | |
P2 | B1 | H4 | 103.574 | P2 | B1 | H5 | 103.574 | |
H3 | B1 | H4 | 114.669 | H3 | B1 | H5 | 114.669 | |
H4 | B1 | H5 | 114.669 | H6 | P2 | H7 | 100.153 | |
H6 | P2 | H8 | 100.153 | H7 | P2 | H8 | 100.153 |