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 | -369.243739 |
Energy at 298.15K | -369.250294 |
HF Energy | -368.902188 |
Nuclear repulsion energy | 59.239648 |
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 | 2506 | 2390 | 27.34 | |||
2 | A1 | 2461 | 2347 | 45.19 | |||
3 | A1 | 1123 | 1071 | 25.22 | |||
4 | A1 | 1041 | 993 | 202.36 | |||
5 | A1 | 538 | 513 | 1.31 | |||
6 | A2 | 238 | 227 | 0.00 | |||
7 | E | 2541 | 2424 | 139.13 | |||
7 | E | 2541 | 2424 | 139.13 | |||
8 | E | 2514 | 2397 | 0.00 | |||
8 | E | 2514 | 2397 | 0.00 | |||
9 | E | 1180 | 1125 | 7.34 | |||
9 | E | 1180 | 1125 | 7.34 | |||
10 | E | 1155 | 1102 | 4.00 | |||
10 | E | 1155 | 1102 | 4.00 | |||
11 | E | 855 | 815 | 3.58 | |||
11 | E | 855 | 815 | 3.58 | |||
12 | E | 389 | 371 | 0.79 | |||
12 | E | 389 | 371 | 0.79 |
A | B | C |
---|---|---|
1.91388 | 0.35232 | 0.35232 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.385 |
P2 | 0.000 | 0.000 | 0.554 |
H3 | 0.000 | -1.173 | -1.669 |
H4 | -1.015 | 0.586 | -1.669 |
H5 | 1.015 | 0.586 | -1.669 |
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 | 1.9391 | 1.2064 | 1.2064 | 1.2064 | 2.8728 | 2.8728 | 2.8728 | P2 | 1.9391 | 2.5133 | 2.5133 | 2.5133 | 1.4013 | 1.4013 | 1.4013 | H3 | 1.2064 | 2.5133 | 2.0310 | 2.0310 | 3.7535 | 3.1186 | 3.1186 | H4 | 1.2064 | 2.5133 | 2.0310 | 2.0310 | 3.1186 | 3.1186 | 3.7535 | H5 | 1.2064 | 2.5133 | 2.0310 | 2.0310 | 3.1186 | 3.7535 | 3.1186 | H6 | 2.8728 | 1.4013 | 3.7535 | 3.1186 | 3.1186 | 2.1482 | 2.1482 | H7 | 2.8728 | 1.4013 | 3.1186 | 3.1186 | 3.7535 | 2.1482 | 2.1482 | H8 | 2.8728 | 1.4013 | 3.1186 | 3.7535 | 3.1186 | 2.1482 | 2.1482 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.738 | B1 | P2 | H7 | 117.738 | |
B1 | P2 | H8 | 117.738 | P2 | B1 | H3 | 103.610 | |
P2 | B1 | H4 | 103.610 | P2 | B1 | H5 | 103.610 | |
H3 | B1 | H4 | 114.641 | H3 | B1 | H5 | 114.641 | |
H4 | B1 | H5 | 114.642 | H6 | P2 | H7 | 100.083 | |
H6 | P2 | H8 | 100.083 | H7 | P2 | H8 | 100.083 |