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 | -51.839586 |
Energy at 298.15K | -51.842142 |
HF Energy | -51.638436 |
Nuclear repulsion energy | 22.255205 |
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 | 2664 | 2498 | 0.00 | |||
2 | A1 | 1278 | 1198 | 0.00 | |||
3 | A1 | 880 | 825 | 0.00 | |||
4 | B1 | 510 | 479 | 0.00 | |||
5 | B2 | 2644 | 2479 | 88.88 | |||
6 | B2 | 1218 | 1142 | 22.62 | |||
7 | E | 2723 | 2553 | 93.16 | |||
7 | E | 2723 | 2553 | 93.16 | |||
8 | E | 1039 | 974 | 29.92 | |||
8 | E | 1039 | 974 | 29.92 | |||
9 | E | 469 | 440 | 6.70 | |||
9 | E | 469 | 440 | 6.70 |
A | B | C |
---|---|---|
4.08554 | 0.65344 | 0.65344 |
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 | 1.012 | 1.460 |
H4 | 0.000 | -1.012 | 1.460 |
H5 | 1.012 | 0.000 | -1.460 |
H6 | -1.012 | 0.000 | -1.460 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.6583 | 1.1924 | 1.1924 | 2.5031 | 2.5031 | B2 | 1.6583 | 2.5031 | 2.5031 | 1.1924 | 1.1924 | H3 | 1.1924 | 2.5031 | 2.0234 | 3.2523 | 3.2523 | H4 | 1.1924 | 2.5031 | 2.0234 | 3.2523 | 3.2523 | H5 | 2.5031 | 1.1924 | 3.2523 | 3.2523 | 2.0234 | H6 | 2.5031 | 1.1924 | 3.2523 | 3.2523 | 2.0234 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H5 | 121.960 | B1 | B2 | H6 | 121.960 | |
B2 | B1 | H3 | 121.960 | B2 | B1 | H4 | 121.960 | |
H3 | B1 | H4 | 116.081 | H5 | B2 | H6 | 116.081 |