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 | -78.196423 |
Energy at 298.15K | -78.199563 |
HF Energy | -78.010202 |
Nuclear repulsion energy | 32.871823 |
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 | 3171 | 2923 | 0.00 | |||
2 | Ag | 1682 | 1551 | 0.00 | |||
3 | Ag | 1392 | 1284 | 0.00 | |||
4 | Au | 1038 | 957 | 0.00 | |||
5 | B1u | 3138 | 2893 | 26.04 | |||
6 | B1u | 1518 | 1399 | 10.89 | |||
7 | B2g | 863 | 795 | 0.00 | |||
8 | B2u | 3269 | 3013 | 64.65 | |||
9 | B2u | 835 | 770 | 2.46 | |||
10 | B3g | 3234 | 2981 | 0.00 | |||
11 | B3g | 1270 | 1171 | 0.00 | |||
12 | B3u | 971 | 895 | 131.56 |
A | B | C |
---|---|---|
4.84414 | 0.96570 | 0.80519 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.680 |
C2 | 0.000 | 0.000 | -0.680 |
H3 | 0.000 | 0.929 | 1.255 |
H4 | 0.000 | -0.929 | 1.255 |
H5 | 0.000 | -0.929 | -1.255 |
H6 | 0.000 | 0.929 | -1.255 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3604 | 1.0927 | 1.0927 | 2.1470 | 2.1470 | C2 | 1.3604 | 2.1470 | 2.1470 | 1.0927 | 1.0927 | H3 | 1.0927 | 2.1470 | 1.8582 | 3.1235 | 2.5107 | H4 | 1.0927 | 2.1470 | 1.8582 | 2.5107 | 3.1235 | H5 | 2.1470 | 1.0927 | 3.1235 | 2.5107 | 1.8582 | H6 | 2.1470 | 1.0927 | 2.5107 | 3.1235 | 1.8582 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.759 | C1 | C2 | H6 | 121.759 | |
C2 | C1 | H3 | 121.759 | C2 | C1 | H4 | 121.759 | |
H3 | C1 | H4 | 116.483 | H5 | C2 | H6 | 116.483 |