Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -78.355852 |
Energy at 298.15K | -78.358994 |
HF Energy | -78.038357 |
Nuclear repulsion energy | 32.912754 |
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 | 3163 | 3014 | ||||
2 | Ag | 1669 | 1591 | ||||
3 | Ag | 1357 | 1293 | ||||
4 | Au | 1030 | 982 | ||||
5 | B1u | 3144 | 2996 | ||||
6 | B1u | 1459 | 1391 | ||||
7 | B2g | 908 | 865 | ||||
8 | B2u | 3259 | 3106 | ||||
9 | B2u | 818 | 779 | ||||
10 | B3g | 3233 | 3081 | ||||
11 | B3g | 1228 | 1170 | ||||
12 | B3u | 949 | 905 |
A | B | C |
---|---|---|
4.76597 | 0.97660 | 0.81052 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.676 |
C2 | 0.000 | 0.000 | -0.676 |
H3 | 0.000 | 0.937 | 1.250 |
H4 | 0.000 | -0.937 | 1.250 |
H5 | 0.000 | -0.937 | -1.250 |
H6 | 0.000 | 0.937 | -1.250 |
C1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3519 | 1.0985 | 1.0985 | 2.1414 | 2.1414 | C2 | 1.3519 | 2.1414 | 2.1414 | 1.0985 | 1.0985 | H3 | 1.0985 | 2.1414 | 1.8734 | 3.1236 | 2.4995 | H4 | 1.0985 | 2.1414 | 1.8734 | 2.4995 | 3.1236 | H5 | 2.1414 | 1.0985 | 3.1236 | 2.4995 | 1.8734 | H6 | 2.1414 | 1.0985 | 2.4995 | 3.1236 | 1.8734 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 121.491 | C1 | C2 | H6 | 121.491 | |
C2 | C1 | H3 | 121.491 | C2 | C1 | H4 | 121.491 | |
H3 | C1 | H4 | 117.017 | H5 | C2 | H6 | 117.017 |