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 | -369.395794 |
Energy at 298.15K | |
HF Energy | -368.908572 |
Nuclear repulsion energy | 59.616402 |
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 | 2505 | 2505 | 0.00 | |||
2 | A1 | 2485 | 2485 | 0.00 | |||
3 | A1 | 1114 | 1114 | 0.00 | |||
4 | A1 | 1030 | 1030 | 0.00 | |||
5 | A1 | 561 | 561 | 0.00 | |||
6 | A2 | 250 | 250 | 0.00 | |||
7 | E | 2569 | 2569 | 0.00 | |||
7 | E | 2569 | 2569 | 0.00 | |||
8 | E | 2513 | 2513 | 0.00 | |||
8 | E | 2513 | 2513 | 0.00 | |||
9 | E | 1183 | 1183 | 0.00 | |||
9 | E | 1183 | 1183 | 0.00 | |||
10 | E | 1144 | 1144 | 0.00 | |||
10 | E | 1143 | 1143 | 0.00 | |||
11 | E | 846 | 846 | 0.00 | |||
11 | E | 846 | 846 | 0.00 | |||
12 | E | 379 | 379 | 0.00 | |||
12 | E | 379 | 379 | 0.00 |
A | B | C |
---|---|---|
1.93255 | 0.35816 | 0.35816 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.371 |
P2 | 0.000 | 0.000 | 0.549 |
H3 | 0.000 | -1.165 | -1.659 |
H4 | -1.009 | 0.582 | -1.659 |
H5 | 1.009 | 0.582 | -1.659 |
H6 | 0.000 | 1.236 | 1.202 |
H7 | -1.071 | -0.618 | 1.202 |
H8 | 1.071 | -0.618 | 1.202 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9198 | 1.1999 | 1.1999 | 1.1999 | 2.8546 | 2.8546 | 2.8546 | P2 | 1.9198 | 2.4961 | 2.4961 | 2.4961 | 1.3982 | 1.3982 | 1.3982 | H3 | 1.1999 | 2.4961 | 2.0175 | 2.0175 | 3.7350 | 3.1032 | 3.1032 | H4 | 1.1999 | 2.4961 | 2.0175 | 2.0175 | 3.1032 | 3.1032 | 3.7349 | H5 | 1.1999 | 2.4961 | 2.0175 | 2.0175 | 3.1032 | 3.7349 | 3.1032 | H6 | 2.8546 | 1.3982 | 3.7350 | 3.1032 | 3.1032 | 2.1412 | 2.1412 | H7 | 2.8546 | 1.3982 | 3.1032 | 3.1032 | 3.7349 | 2.1412 | 2.1412 | H8 | 2.8546 | 1.3982 | 3.1032 | 3.7349 | 3.1032 | 2.1412 | 2.1412 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.852 | B1 | P2 | H7 | 117.852 | |
B1 | P2 | H8 | 117.852 | P2 | B1 | H3 | 103.882 | |
P2 | B1 | H4 | 103.882 | P2 | B1 | H5 | 103.882 | |
H3 | B1 | H4 | 114.435 | H3 | B1 | H5 | 114.435 | |
H4 | B1 | H5 | 114.435 | H6 | P2 | H7 | 99.939 | |
H6 | P2 | H8 | 99.939 | H7 | P2 | H8 | 99.939 |