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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -51.840933 |
Energy at 298.15K | -51.843479 |
HF Energy | -51.638412 |
Nuclear repulsion energy | 22.255913 |
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 | 2652 | 2497 | 0.00 | |||
2 | A1 | 1273 | 1198 | 0.00 | |||
3 | A1 | 880 | 829 | 0.00 | |||
4 | B1 | 515 | 484 | 0.00 | |||
5 | B2 | 2632 | 2478 | 87.08 | |||
6 | B2 | 1212 | 1141 | 20.30 | |||
7 | E | 2709 | 2550 | 94.21 | |||
7 | E | 2709 | 2550 | 94.21 | |||
8 | E | 1035 | 974 | 29.03 | |||
8 | E | 1035 | 974 | 29.03 | |||
9 | E | 463 | 436 | 6.40 | |||
9 | E | 463 | 436 | 6.40 |
A | B | C |
---|---|---|
4.08174 | 0.65409 | 0.65409 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.828 |
B2 | 0.000 | 0.000 | -0.828 |
H3 | 0.000 | 1.012 | 1.461 |
H4 | 0.000 | -1.012 | 1.461 |
H5 | 1.012 | 0.000 | -1.461 |
H6 | -1.012 | 0.000 | -1.461 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6566 | 1.1935 | 1.1935 | 2.5028 | 2.5028 | B2 | 1.6566 | 2.5028 | 2.5028 | 1.1935 | 1.1935 | H3 | 1.1935 | 2.5028 | 2.0243 | 3.2532 | 3.2532 | H4 | 1.1935 | 2.5028 | 2.0243 | 3.2532 | 3.2532 | H5 | 2.5028 | 1.1935 | 3.2532 | 3.2532 | 2.0243 | H6 | 2.5028 | 1.1935 | 3.2532 | 3.2532 | 2.0243 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.996 | B1 | B2 | H6 | 121.996 | |
B2 | B1 | H3 | 121.996 | B2 | B1 | H4 | 121.996 | |
H3 | B1 | H4 | 116.009 | H5 | B2 | H6 | 116.009 |