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 | -369.208129 |
Energy at 298.15K | -369.214561 |
HF Energy | -368.879989 |
Nuclear repulsion energy | 58.367447 |
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 | 2481 | 2481 | ||||
2 | A1 | 2448 | 2448 | ||||
3 | A1 | 1097 | 1097 | ||||
4 | A1 | 1009 | 1009 | ||||
5 | A1 | 509 | 509 | ||||
6 | A2 | 212 | 212 | ||||
7 | E | 2531 | 2531 | ||||
7 | E | 2531 | 2531 | ||||
8 | E | 2496 | 2496 | ||||
8 | E | 2496 | 2496 | ||||
9 | E | 1159 | 1159 | ||||
9 | E | 1159 | 1159 | ||||
10 | E | 1128 | 1128 | ||||
10 | E | 1128 | 1128 | ||||
11 | E | 828 | 828 | ||||
11 | E | 828 | 828 | ||||
12 | E | 369 | 369 | ||||
12 | E | 369 | 369 |
A | B | C |
---|---|---|
1.86964 | 0.34059 | 0.34059 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.412 |
P2 | 0.000 | 0.000 | 0.564 |
H3 | 0.000 | -1.187 | -1.691 |
H4 | -1.028 | 0.593 | -1.691 |
H5 | 1.028 | 0.593 | -1.691 |
H6 | 0.000 | 1.254 | 1.226 |
H7 | -1.086 | -0.627 | 1.226 |
H8 | 1.086 | -0.627 | 1.226 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9758 | 1.2193 | 1.2193 | 1.2193 | 2.9215 | 2.9215 | 2.9215 | P2 | 1.9758 | 2.5484 | 2.5484 | 2.5484 | 1.4186 | 1.4186 | 1.4186 | H3 | 1.2193 | 2.5484 | 2.0558 | 2.0558 | 3.8044 | 3.1634 | 3.1634 | H4 | 1.2193 | 2.5484 | 2.0558 | 2.0558 | 3.1634 | 3.1634 | 3.8044 | H5 | 1.2193 | 2.5484 | 2.0558 | 2.0558 | 3.1634 | 3.8044 | 3.1634 | H6 | 2.9215 | 1.4186 | 3.8044 | 3.1634 | 3.1634 | 2.1726 | 2.1726 | H7 | 2.9215 | 1.4186 | 3.1634 | 3.1634 | 3.8044 | 2.1726 | 2.1726 | H8 | 2.9215 | 1.4186 | 3.1634 | 3.8044 | 3.1634 | 2.1726 | 2.1726 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.848 | B1 | P2 | H7 | 117.848 | |
B1 | P2 | H8 | 117.848 | P2 | B1 | H3 | 103.243 | |
P2 | B1 | H4 | 103.243 | P2 | B1 | H5 | 103.243 | |
H3 | B1 | H4 | 114.916 | H3 | B1 | H5 | 114.916 | |
H4 | B1 | H5 | 114.916 | H6 | P2 | H7 | 99.944 | |
H6 | P2 | H8 | 99.944 | H7 | P2 | H8 | 99.944 |