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 | -369.442896 |
Energy at 298.15K | -369.449439 |
HF Energy | -368.903316 |
Nuclear repulsion energy | 59.428143 |
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 | 2523 | 2523 | ||||
2 | A1 | 2489 | 2489 | ||||
3 | A1 | 1116 | 1116 | ||||
4 | A1 | 1038 | 1038 | ||||
5 | A1 | 543 | 543 | ||||
6 | A2 | 246 | 246 | ||||
7 | E | 2574 | 2574 | ||||
7 | E | 2574 | 2574 | ||||
8 | E | 2531 | 2531 | ||||
8 | E | 2531 | 2531 | ||||
9 | E | 1181 | 1181 | ||||
9 | E | 1181 | 1181 | ||||
10 | E | 1155 | 1155 | ||||
10 | E | 1154 | 1154 | ||||
11 | E | 848 | 848 | ||||
11 | E | 848 | 848 | ||||
12 | E | 382 | 382 | ||||
12 | E | 382 | 382 |
A | B | C |
---|---|---|
1.92540 | 0.35490 | 0.35490 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.380 |
P2 | 0.000 | 0.000 | 0.551 |
H3 | 0.000 | -1.169 | -1.661 |
H4 | -1.012 | 0.584 | -1.661 |
H5 | 1.012 | 0.584 | -1.661 |
H6 | 0.000 | 1.237 | 1.205 |
H7 | -1.071 | -0.618 | 1.205 |
H8 | 1.071 | -0.618 | 1.205 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9318 | 1.2020 | 1.2020 | 1.2020 | 2.8658 | 2.8658 | 2.8658 | P2 | 1.9318 | 2.5024 | 2.5024 | 2.5024 | 1.3989 | 1.3989 | 1.3989 | H3 | 1.2020 | 2.5024 | 2.0243 | 2.0243 | 3.7419 | 3.1088 | 3.1088 | H4 | 1.2020 | 2.5024 | 2.0243 | 2.0243 | 3.1089 | 3.1088 | 3.7419 | H5 | 1.2020 | 2.5024 | 2.0243 | 2.0243 | 3.1089 | 3.7419 | 3.1088 | H6 | 2.8658 | 1.3989 | 3.7419 | 3.1089 | 3.1089 | 2.1424 | 2.1424 | H7 | 2.8658 | 1.3989 | 3.1088 | 3.1088 | 3.7419 | 2.1424 | 2.1424 | H8 | 2.8658 | 1.3989 | 3.1088 | 3.7419 | 3.1088 | 2.1424 | 2.1424 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.845 | B1 | P2 | H7 | 117.845 | |
B1 | P2 | H8 | 117.845 | P2 | B1 | H3 | 103.519 | |
P2 | B1 | H4 | 103.519 | P2 | B1 | H5 | 103.519 | |
H3 | B1 | H4 | 114.710 | H3 | B1 | H5 | 114.710 | |
H4 | B1 | H5 | 114.710 | H6 | P2 | H7 | 99.947 | |
H6 | P2 | H8 | 99.947 | H7 | P2 | H8 | 99.947 |