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 | -13.433671 |
Energy at 298.15K | -13.436814 |
HF Energy | -13.242139 |
Nuclear repulsion energy | 19.221360 |
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 | 3113 | 2869 | 0.00 | |||
2 | Ag | 1663 | 1533 | 0.00 | |||
3 | Ag | 1376 | 1269 | 0.00 | |||
4 | Au | 1028 | 947 | 0.00 | |||
5 | B1u | 3081 | 2840 | 24.53 | |||
6 | B1u | 1504 | 1386 | 6.63 | |||
7 | B2g | 840 | 774 | 0.00 | |||
8 | B2u | 3207 | 2956 | 60.44 | |||
9 | B2u | 837 | 771 | 1.43 | |||
10 | B3g | 3177 | 2928 | 0.00 | |||
11 | B3g | 1251 | 1153 | 0.00 | |||
12 | B3u | 961 | 886 | 123.92 |
A | B | C |
---|---|---|
4.83736 | 0.96192 | 0.80237 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.682 |
C2 | 0.000 | 0.000 | -0.682 |
H3 | 0.000 | 0.930 | 1.257 |
H4 | 0.000 | -0.930 | 1.257 |
H5 | 0.000 | -0.930 | -1.257 |
H6 | 0.000 | 0.930 | -1.257 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3638 | 1.0931 | 1.0931 | 2.1499 | 2.1499 | C2 | 1.3638 | 2.1499 | 2.1499 | 1.0931 | 1.0931 | H3 | 1.0931 | 2.1499 | 1.8595 | 3.1264 | 2.5133 | H4 | 1.0931 | 2.1499 | 1.8595 | 2.5133 | 3.1264 | H5 | 2.1499 | 1.0931 | 3.1264 | 2.5133 | 1.8595 | H6 | 2.1499 | 1.0931 | 2.5133 | 3.1264 | 1.8595 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.723 | C1 | C2 | H6 | 121.723 | |
C2 | C1 | H3 | 121.723 | C2 | C1 | H4 | 121.723 | |
H3 | C1 | H4 | 116.554 | H5 | C2 | H6 | 116.554 |