Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -51.792730 |
Energy at 298.15K | -51.795209 |
HF Energy | -51.641085 |
Nuclear repulsion energy | 22.202609 |
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 | 2602 | 2473 | 0.00 | |||
2 | A1 | 1230 | 1169 | 0.00 | |||
3 | A1 | 861 | 818 | 0.00 | |||
4 | B1 | 529 | 503 | 0.00 | |||
5 | B2 | 2583 | 2455 | 75.58 | |||
6 | B2 | 1168 | 1110 | 9.75 | |||
7 | E | 2663 | 2530 | 89.07 | |||
7 | E | 2663 | 2530 | 89.07 | |||
8 | E | 1014 | 963 | 24.18 | |||
8 | E | 1014 | 963 | 24.18 | |||
9 | E | 428 | 406 | 4.64 | |||
9 | E | 428 | 406 | 4.64 |
A | B | C |
---|---|---|
4.02045 | 0.65370 | 0.65370 |
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 | 1.020 | 1.460 |
H4 | 0.000 | -1.020 | 1.460 |
H5 | 1.020 | 0.000 | -1.460 |
H6 | -1.020 | 0.000 | -1.460 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6561 | 1.1999 | 1.1999 | 2.5052 | 2.5052 | B2 | 1.6561 | 2.5052 | 2.5052 | 1.1999 | 1.1999 | H3 | 1.1999 | 2.5052 | 2.0397 | 3.2570 | 3.2570 | H4 | 1.1999 | 2.5052 | 2.0397 | 3.2570 | 3.2570 | H5 | 2.5052 | 1.1999 | 3.2570 | 3.2570 | 2.0397 | H6 | 2.5052 | 1.1999 | 3.2570 | 3.2570 | 2.0397 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.790 | B1 | B2 | H6 | 121.790 | |
B2 | B1 | H3 | 121.790 | B2 | B1 | H4 | 121.790 | |
H3 | B1 | H4 | 116.420 | H5 | B2 | H6 | 116.420 |