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 | -51.853128 |
Energy at 298.15K | -51.855560 |
HF Energy | -51.637881 |
Nuclear repulsion energy | 21.957044 |
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 | 849 | 849 | ||||
2 | B1 | 500 | 500 | ||||
3 | E | 2608 | 2608 | ||||
4 | E | 2607 | 2607 | ||||
5 | E | 2557 | 2557 | ||||
6 | E | 2536 | 2536 | ||||
7 | E | 1208 | 1208 | ||||
7 | E | 1144 | 1144 | ||||
8 | E | 991 | 991 | ||||
8 | E | 991 | 991 | ||||
9 | E | 416 | 416 | ||||
9 | E | 414 | 414 |
A | B | C |
---|---|---|
3.94091 | 0.63901 | 0.63901 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.837 |
B2 | 0.000 | 0.000 | -0.837 |
H3 | 0.000 | 1.030 | 1.478 |
H4 | 0.000 | -1.030 | 1.478 |
H5 | 1.030 | 0.000 | -1.478 |
H6 | -1.030 | 0.000 | -1.478 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6747 | 1.2129 | 1.2129 | 2.5339 | 2.5339 | B2 | 1.6747 | 2.5339 | 2.5339 | 1.2129 | 1.2129 | H3 | 1.2129 | 2.5339 | 2.0602 | 3.2950 | 3.2950 | H4 | 1.2129 | 2.5339 | 2.0602 | 3.2950 | 3.2950 | H5 | 2.5339 | 1.2129 | 3.2950 | 3.2950 | 2.0602 | H6 | 2.5339 | 1.2129 | 3.2950 | 3.2950 | 2.0602 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.868 | B1 | B2 | H6 | 121.868 | |
B2 | B1 | H3 | 121.868 | B2 | B1 | H4 | 121.868 | |
H3 | B1 | H4 | 116.264 | H5 | B2 | H6 | 116.264 |