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 | -369.338213 |
Energy at 298.15K | |
HF Energy | -368.908213 |
Nuclear repulsion energy | 59.896030 |
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 | 2555 | 2422 | 24.96 | |||
2 | A1 | 2525 | 2394 | 39.17 | |||
3 | A1 | 1122 | 1064 | 13.83 | |||
4 | A1 | 1039 | 985 | 200.34 | |||
5 | A1 | 577 | 547 | 5.11 | |||
6 | A2 | 258 | 244 | 0.00 | |||
7 | E | 2619 | 2483 | 110.00 | |||
7 | E | 2619 | 2483 | 110.00 | |||
8 | E | 2566 | 2433 | 5.45 | |||
8 | E | 2566 | 2433 | 5.45 | |||
9 | E | 1196 | 1134 | 4.53 | |||
9 | E | 1196 | 1134 | 4.53 | |||
10 | E | 1162 | 1102 | 6.07 | |||
10 | E | 1162 | 1102 | 6.07 | |||
11 | E | 854 | 809 | 4.49 | |||
11 | E | 854 | 809 | 4.49 | |||
12 | E | 385 | 365 | 0.63 | |||
12 | E | 385 | 365 | 0.63 |
A | B | C |
---|---|---|
1.94433 | 0.36210 | 0.36210 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.364 |
P2 | 0.000 | 0.000 | 0.545 |
H3 | 0.000 | -1.162 | -1.649 |
H4 | -1.006 | 0.581 | -1.649 |
H5 | 1.006 | 0.581 | -1.649 |
H6 | 0.000 | 1.232 | 1.195 |
H7 | -1.067 | -0.616 | 1.195 |
H8 | 1.067 | -0.616 | 1.195 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9092 | 1.1959 | 1.1959 | 1.1959 | 2.8400 | 2.8400 | 2.8400 | P2 | 1.9092 | 2.4826 | 2.4826 | 2.4826 | 1.3930 | 1.3930 | 1.3930 | H3 | 1.1959 | 2.4826 | 2.0118 | 2.0118 | 3.7171 | 3.0859 | 3.0859 | H4 | 1.1959 | 2.4826 | 2.0118 | 2.0118 | 3.0859 | 3.0859 | 3.7171 | H5 | 1.1959 | 2.4826 | 2.0118 | 2.0118 | 3.0859 | 3.7171 | 3.0859 | H6 | 2.8400 | 1.3930 | 3.7171 | 3.0859 | 3.0859 | 2.1344 | 2.1344 | H7 | 2.8400 | 1.3930 | 3.0859 | 3.0859 | 3.7171 | 2.1344 | 2.1344 | H8 | 2.8400 | 1.3930 | 3.0859 | 3.7171 | 3.0859 | 2.1344 | 2.1344 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.793 | B1 | P2 | H7 | 117.793 | |
B1 | P2 | H8 | 117.793 | P2 | B1 | H3 | 103.785 | |
P2 | B1 | H4 | 103.785 | P2 | B1 | H5 | 103.785 | |
H3 | B1 | H4 | 114.509 | H3 | B1 | H5 | 114.509 | |
H4 | B1 | H5 | 114.509 | H6 | P2 | H7 | 100.013 | |
H6 | P2 | H8 | 100.013 | H7 | P2 | H8 | 100.013 |