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 | -78.464963 |
Energy at 298.15K | -78.468134 |
HF Energy | -78.065002 |
Nuclear repulsion energy | 33.523899 |
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 | 3196 | 3040 | 0.00 | |||
2 | Ag | 1712 | 1628 | 0.00 | |||
3 | Ag | 1391 | 1323 | 0.00 | |||
4 | Au | 1029 | 978 | 0.00 | |||
5 | B1u | 3160 | 3006 | 13.27 | |||
6 | B1u | 1494 | 1421 | 9.11 | |||
7 | B2g | 960 | 913 | 0.00 | |||
8 | B2u | 3255 | 3095 | 17.36 | |||
9 | B2u | 819 | 779 | 0.00 | |||
10 | B3g | 3221 | 3064 | 0.00 | |||
11 | B3g | 1257 | 1195 | 0.00 | |||
12 | B3u | 985 | 937 | 92.06 |
A | B | C |
---|---|---|
4.93885 | 1.01368 | 0.84105 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.664 |
C2 | 0.000 | 0.000 | -0.664 |
H3 | 0.000 | 0.920 | 1.226 |
H4 | 0.000 | -0.920 | 1.226 |
H5 | 0.000 | -0.920 | -1.226 |
H6 | 0.000 | 0.920 | -1.226 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3273 | 1.0784 | 1.0784 | 2.1018 | 2.1018 | C2 | 1.3273 | 2.1018 | 2.1018 | 1.0784 | 1.0784 | H3 | 1.0784 | 2.1018 | 1.8403 | 3.0659 | 2.4521 | H4 | 1.0784 | 2.1018 | 1.8403 | 2.4521 | 3.0659 | H5 | 2.1018 | 1.0784 | 3.0659 | 2.4521 | 1.8403 | H6 | 2.1018 | 1.0784 | 2.4521 | 3.0659 | 1.8403 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.433 | C1 | C2 | H6 | 121.433 | |
C2 | C1 | H3 | 121.433 | C2 | C1 | H4 | 121.433 | |
H3 | C1 | H4 | 117.134 | H5 | C2 | H6 | 117.134 |