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 | -369.217700 |
Energy at 298.15K | -369.224293 |
HF Energy | -368.903592 |
Nuclear repulsion energy | 59.336988 |
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 | 2573 | 2573 | 24.62 | |||
2 | A1 | 2514 | 2514 | 50.66 | |||
3 | A1 | 1152 | 1152 | 25.31 | |||
4 | A1 | 1070 | 1070 | 220.96 | |||
5 | A1 | 530 | 530 | 0.82 | |||
6 | A2 | 243 | 243 | 0.00 | |||
7 | E | 2599 | 2599 | 148.33 | |||
7 | E | 2599 | 2599 | 148.33 | |||
8 | E | 2576 | 2576 | 2.09 | |||
8 | E | 2576 | 2576 | 2.09 | |||
9 | E | 1209 | 1209 | 9.05 | |||
9 | E | 1209 | 1209 | 9.05 | |||
10 | E | 1185 | 1185 | 4.52 | |||
10 | E | 1185 | 1185 | 4.52 | |||
11 | E | 872 | 872 | 3.75 | |||
11 | E | 872 | 872 | 3.75 | |||
12 | E | 396 | 396 | 1.13 | |||
12 | E | 396 | 396 | 1.13 |
A | B | C |
---|---|---|
1.92667 | 0.35230 | 0.35230 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.386 |
P2 | 0.000 | 0.000 | 0.556 |
H3 | 0.000 | -1.168 | -1.669 |
H4 | -1.012 | 0.584 | -1.669 |
H5 | 1.012 | 0.584 | -1.669 |
H6 | 0.000 | 1.237 | 1.201 |
H7 | -1.071 | -0.618 | 1.201 |
H8 | 1.071 | -0.618 | 1.201 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9412 | 1.2021 | 1.2021 | 1.2021 | 2.8667 | 2.8667 | 2.8667 | P2 | 1.9412 | 2.5129 | 2.5129 | 2.5129 | 1.3947 | 1.3947 | 1.3947 | H3 | 1.2021 | 2.5129 | 2.0233 | 2.0233 | 3.7442 | 3.1121 | 3.1121 | H4 | 1.2021 | 2.5129 | 2.0233 | 2.0233 | 3.1121 | 3.1121 | 3.7442 | H5 | 1.2021 | 2.5129 | 2.0233 | 2.0233 | 3.1121 | 3.7442 | 3.1121 | H6 | 2.8667 | 1.3947 | 3.7442 | 3.1121 | 3.1121 | 2.1420 | 2.1420 | H7 | 2.8667 | 1.3947 | 3.1121 | 3.1121 | 3.7442 | 2.1420 | 2.1420 | H8 | 2.8667 | 1.3947 | 3.1121 | 3.7442 | 3.1121 | 2.1420 | 2.1420 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.543 | B1 | P2 | H7 | 117.543 | |
B1 | P2 | H8 | 117.543 | P2 | B1 | H3 | 103.646 | |
P2 | B1 | H4 | 103.646 | P2 | B1 | H5 | 103.646 | |
H3 | B1 | H4 | 114.614 | H3 | B1 | H5 | 114.614 | |
H4 | B1 | H5 | 114.614 | H6 | P2 | H7 | 100.327 | |
H6 | P2 | H8 | 100.327 | H7 | P2 | H8 | 100.327 |