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 | -107.319733 |
Energy at 298.15K | -107.320640 |
HF Energy | -106.372080 |
Nuclear repulsion energy | 132.204465 |
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 | 1891 | 1802 | 0.00 | |||
2 | Ag | 779 | 742 | 0.00 | |||
3 | Ag | 388 | 370 | 0.00 | |||
4 | Au | 196 | 187 | 0.00 | |||
5 | B1u | 1187 | 1131 | 378.00 | |||
6 | B1u | 541 | 515 | 3.36 | |||
7 | B2g | 446 | 425 | 0.00 | |||
8 | B2u | 1351 | 1288 | 436.80 | |||
9 | B2u | 203 | 194 | 5.57 | |||
10 | B3g | 1353 | 1289 | 0.00 | |||
11 | B3g | 543 | 517 | 0.00 | |||
12 | B3u | 397 | 378 | 3.52 |
A | B | C |
---|---|---|
0.17870 | 0.10523 | 0.06623 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.670 |
C2 | 0.000 | 0.000 | -0.670 |
F3 | 0.000 | 1.114 | 1.402 |
F4 | 0.000 | -1.114 | 1.402 |
F5 | 0.000 | -1.114 | -1.402 |
F6 | 0.000 | 1.114 | -1.402 |
C1 | C2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3397 | 1.3333 | 1.3333 | 2.3527 | 2.3527 | C2 | 1.3397 | 2.3527 | 2.3527 | 1.3333 | 1.3333 | F3 | 1.3333 | 2.3527 | 2.2283 | 3.5820 | 2.8045 | F4 | 1.3333 | 2.3527 | 2.2283 | 2.8045 | 3.5820 | F5 | 2.3527 | 1.3333 | 3.5820 | 2.8045 | 2.2283 | F6 | 2.3527 | 1.3333 | 2.8045 | 3.5820 | 2.2283 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 123.320 | C1 | C2 | F6 | 123.320 | |
C2 | C1 | F3 | 123.320 | C2 | C1 | F4 | 123.320 | |
F3 | C1 | F4 | 113.360 | F5 | C2 | F6 | 113.360 |
Electronic state