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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -276.390561 |
Energy at 298.15K | -276.393067 |
HF Energy | -275.753386 |
Nuclear repulsion energy | 117.163369 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3304 | 3078 | 5.84 | |||
2 | A1 | 1836 | 1710 | 253.96 | |||
3 | A1 | 1461 | 1361 | 5.12 | |||
4 | A1 | 950 | 885 | 80.17 | |||
5 | A1 | 544 | 507 | 6.24 | |||
6 | A2 | 739 | 688 | 0.00 | |||
7 | B1 | 810 | 755 | 81.80 | |||
8 | B1 | 609 | 567 | 1.98 | |||
9 | B2 | 3415 | 3182 | 0.25 | |||
10 | B2 | 1361 | 1268 | 251.97 | |||
11 | B2 | 992 | 924 | 18.52 | |||
12 | B2 | 439 | 409 | 0.99 |
A | B | C |
---|---|---|
0.36130 | 0.34586 | 0.17671 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.375 |
C2 | 0.000 | 0.000 | 0.053 |
H3 | 0.000 | 0.933 | 1.901 |
H4 | 0.000 | -0.933 | 1.901 |
F5 | 0.000 | 1.090 | -0.687 |
F6 | 0.000 | -1.090 | -0.687 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3222 | 1.0711 | 1.0711 | 2.3329 | 2.3329 | C2 | 1.3222 | 2.0705 | 2.0705 | 1.3178 | 1.3178 | H3 | 1.0711 | 2.0705 | 1.8661 | 2.5933 | 3.2855 | H4 | 1.0711 | 2.0705 | 1.8661 | 3.2855 | 2.5933 | F5 | 2.3329 | 1.3178 | 2.5933 | 3.2855 | 2.1805 | F6 | 2.3329 | 1.3178 | 3.2855 | 2.5933 | 2.1805 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.173 | C1 | C2 | F6 | 124.173 | |
C2 | C1 | H3 | 119.416 | C2 | C1 | H4 | 119.416 | |
H3 | C1 | H4 | 121.168 | F5 | C2 | F6 | 111.654 |