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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -78.428774 |
Energy at 298.15K | -78.431945 |
HF Energy | -78.064679 |
Nuclear repulsion energy | 33.397231 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3172 | 3053 | 0.00 | |||
2 | Ag | 1695 | 1631 | 0.00 | |||
3 | Ag | 1382 | 1330 | 0.00 | |||
4 | Au | 1037 | 998 | 0.00 | |||
5 | B1u | 3152 | 3033 | 13.32 | |||
6 | B1u | 1487 | 1431 | 8.52 | |||
7 | B2g | 956 | 921 | 0.00 | |||
8 | B2u | 3258 | 3136 | 18.60 | |||
9 | B2u | 829 | 797 | 0.00 | |||
10 | B3g | 3231 | 3109 | 0.00 | |||
11 | B3g | 1253 | 1206 | 0.00 | |||
12 | B3u | 979 | 942 | 91.42 |
A | B | C |
---|---|---|
4.91161 | 1.00523 | 0.83445 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.666 |
C2 | 0.000 | 0.000 | -0.666 |
H3 | 0.000 | 0.923 | 1.232 |
H4 | 0.000 | -0.923 | 1.232 |
H5 | 0.000 | -0.923 | -1.232 |
H6 | 0.000 | 0.923 | -1.232 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3326 | 1.0821 | 1.0821 | 2.1104 | 2.1104 | C2 | 1.3326 | 2.1104 | 2.1104 | 1.0821 | 1.0821 | H3 | 1.0821 | 2.1104 | 1.8454 | 3.0779 | 2.4633 | H4 | 1.0821 | 2.1104 | 1.8454 | 2.4633 | 3.0779 | H5 | 2.1104 | 1.0821 | 3.0779 | 2.4633 | 1.8454 | H6 | 2.1104 | 1.0821 | 2.4633 | 3.0779 | 1.8454 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.498 | C1 | C2 | H6 | 121.498 | |
C2 | C1 | H3 | 121.498 | C2 | C1 | H4 | 121.498 | |
H3 | C1 | H4 | 117.005 | H5 | C2 | H6 | 117.005 |