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 | -106.832595 |
Energy at 298.15K | -106.833261 |
HF Energy | -106.196274 |
Nuclear repulsion energy | 127.812316 |
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 | 1792 | 1749 | 0.00 | |||
2 | Ag | 686 | 670 | 0.00 | |||
3 | Ag | 351 | 342 | 0.00 | |||
4 | Au | 182 | 178 | 0.00 | |||
5 | B1u | 1062 | 1036 | 273.84 | |||
6 | B1u | 481 | 469 | 7.71 | |||
7 | B2g | 423 | 412 | 0.00 | |||
8 | B2u | 1202 | 1173 | 322.95 | |||
9 | B2u | 198 | 193 | 8.43 | |||
10 | B3g | 1207 | 1178 | 0.00 | |||
11 | B3g | 508 | 496 | 0.00 | |||
12 | B3u | 360 | 352 | 11.77 |
A | B | C |
---|---|---|
0.16493 | 0.09976 | 0.06216 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.678 |
C2 | 0.000 | 0.000 | -0.678 |
F3 | 0.000 | 1.160 | 1.442 |
F4 | 0.000 | -1.160 | 1.442 |
F5 | 0.000 | -1.160 | -1.442 |
F6 | 0.000 | 1.160 | -1.442 |
C1 | C2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3559 | 1.3886 | 1.3886 | 2.4162 | 2.4162 | C2 | 1.3559 | 2.4162 | 2.4162 | 1.3886 | 1.3886 | F3 | 1.3886 | 2.4162 | 2.3194 | 3.7005 | 2.8834 | F4 | 1.3886 | 2.4162 | 2.3194 | 2.8834 | 3.7005 | F5 | 2.4162 | 1.3886 | 3.7005 | 2.8834 | 2.3194 | F6 | 2.4162 | 1.3886 | 2.8834 | 3.7005 | 2.3194 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 123.368 | C1 | C2 | F6 | 123.368 | |
C2 | C1 | F3 | 123.368 | C2 | C1 | F4 | 123.368 | |
F3 | C1 | F4 | 113.264 | F5 | C2 | F6 | 113.264 |
Electronic state