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 | -474.625325 |
Energy at 298.15K | -474.626409 |
HF Energy | -473.445308 |
Nuclear repulsion energy | 245.371504 |
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 | 1944 | 1836 | 0.00 | |||
2 | Ag | 808 | 763 | 0.00 | |||
3 | Ag | 402 | 379 | 0.00 | |||
4 | Au | 205 | 194 | 0.00 | |||
5 | B1u | 1230 | 1162 | 335.05 | |||
6 | B1u | 562 | 531 | 2.47 | |||
7 | B2g | 519 | 490 | 0.00 | |||
8 | B2u | 1404 | 1326 | 350.44 | |||
9 | B2u | 204 | 193 | 4.46 | |||
10 | B3g | 1401 | 1323 | 0.00 | |||
11 | B3g | 560 | 529 | 0.00 | |||
12 | B3u | 439 | 415 | 4.15 |
A | B | C |
---|---|---|
0.18408 | 0.10880 | 0.06838 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.662 |
C2 | 0.000 | 0.000 | -0.662 |
F3 | 0.000 | 1.098 | 1.379 |
F4 | 0.000 | -1.098 | 1.379 |
F5 | 0.000 | -1.098 | -1.379 |
F6 | 0.000 | 1.098 | -1.379 |
C1 | C2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3245 | 1.3108 | 1.3108 | 2.3173 | 2.3173 | C2 | 1.3245 | 2.3173 | 2.3173 | 1.3108 | 1.3108 | F3 | 1.3108 | 2.3173 | 2.1955 | 3.5245 | 2.7571 | F4 | 1.3108 | 2.3173 | 2.1955 | 2.7571 | 3.5245 | F5 | 2.3173 | 1.3108 | 3.5245 | 2.7571 | 2.1955 | F6 | 2.3173 | 1.3108 | 2.7571 | 3.5245 | 2.1955 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 123.125 | C1 | C2 | F6 | 123.125 | |
C2 | C1 | F3 | 123.125 | C2 | C1 | F4 | 123.125 | |
F3 | C1 | F4 | 113.751 | F5 | C2 | F6 | 113.751 |