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 | -474.338960 |
Energy at 298.15K | -474.339958 |
HF Energy | -473.412526 |
Nuclear repulsion energy | 243.613859 |
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 | 1983 | 1861 | 0.00 | |||
2 | Ag | 810 | 760 | 0.00 | |||
3 | Ag | 396 | 372 | 0.00 | |||
4 | Au | 202 | 190 | 0.00 | |||
5 | B1u | 1232 | 1157 | 350.34 | |||
6 | B1u | 551 | 517 | 3.56 | |||
7 | B2g | 478 | 449 | 0.00 | |||
8 | B2u | 1416 | 1329 | 364.83 | |||
9 | B2u | 204 | 191 | 5.63 | |||
10 | B3g | 1426 | 1339 | 0.00 | |||
11 | B3g | 557 | 522 | 0.00 | |||
12 | B3u | 422 | 396 | 8.10 |
A | B | C |
---|---|---|
0.18043 | 0.10788 | 0.06751 |
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 | 1.109 | 1.385 |
F4 | 0.000 | -1.109 | 1.385 |
F5 | 0.000 | -1.109 | -1.385 |
F6 | 0.000 | 1.109 | -1.385 |
C1 | C2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3238 | 1.3237 | 1.3237 | 2.3278 | 2.3278 | C2 | 1.3238 | 2.3278 | 2.3278 | 1.3237 | 1.3237 | F3 | 1.3237 | 2.3278 | 2.2176 | 3.5481 | 2.7697 | F4 | 1.3237 | 2.3278 | 2.2176 | 2.7697 | 3.5481 | F5 | 2.3278 | 1.3237 | 3.5481 | 2.7697 | 2.2176 | F6 | 2.3278 | 1.3237 | 2.7697 | 3.5481 | 2.2176 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 123.106 | C1 | C2 | F6 | 123.106 | |
C2 | C1 | F3 | 123.106 | C2 | C1 | F4 | 123.106 | |
F3 | C1 | F4 | 113.789 | F5 | C2 | F6 | 113.789 |