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 | -51.825373 |
Energy at 298.15K | -51.827850 |
HF Energy | -51.641014 |
Nuclear repulsion energy | 22.136016 |
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 | 2556 | 2441 | 0.00 | |||
2 | A1 | 1216 | 1161 | 0.00 | |||
3 | A1 | 858 | 819 | 0.00 | |||
4 | B1 | 514 | 491 | 0.00 | |||
5 | B2 | 2536 | 2422 | 75.37 | |||
6 | B2 | 1154 | 1102 | 10.11 | |||
7 | E | 2612 | 2494 | 88.49 | |||
7 | E | 2612 | 2494 | 88.49 | |||
8 | E | 1004 | 959 | 20.58 | |||
8 | E | 1004 | 959 | 20.58 | |||
9 | E | 437 | 417 | 4.86 | |||
9 | E | 437 | 417 | 4.86 |
A | B | C |
---|---|---|
4.00081 | 0.65030 | 0.65030 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.829 |
B2 | 0.000 | 0.000 | -0.829 |
H3 | 0.000 | 1.022 | 1.467 |
H4 | 0.000 | -1.022 | 1.467 |
H5 | 1.022 | 0.000 | -1.467 |
H6 | -1.022 | 0.000 | -1.467 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6585 | 1.2049 | 1.2049 | 2.5134 | 2.5134 | B2 | 1.6585 | 2.5134 | 2.5134 | 1.2049 | 1.2049 | H3 | 1.2049 | 2.5134 | 2.0447 | 3.2706 | 3.2706 | H4 | 1.2049 | 2.5134 | 2.0447 | 3.2706 | 3.2706 | H5 | 2.5134 | 1.2049 | 3.2706 | 3.2706 | 2.0447 | H6 | 2.5134 | 1.2049 | 3.2706 | 3.2706 | 2.0447 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.949 | B1 | B2 | H6 | 121.949 | |
B2 | B1 | H3 | 121.949 | B2 | B1 | H4 | 121.949 | |
H3 | B1 | H4 | 116.101 | H5 | B2 | H6 | 116.101 |