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 | -276.496374 |
Energy at 298.15K | -276.498906 |
HF Energy | -275.815107 |
Nuclear repulsion energy | 117.631438 |
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 | 3248 | 3086 | 7.00 | |||
2 | A1 | 1788 | 1699 | 281.18 | |||
3 | A1 | 1425 | 1354 | 3.13 | |||
4 | A1 | 947 | 900 | 70.71 | |||
5 | A1 | 558 | 530 | 5.38 | |||
6 | A2 | 734 | 697 | 0.00 | |||
7 | B1 | 794 | 755 | 81.06 | |||
8 | B1 | 647 | 615 | 2.46 | |||
9 | B2 | 3364 | 3197 | 0.45 | |||
10 | B2 | 1350 | 1283 | 245.59 | |||
11 | B2 | 973 | 924 | 14.91 | |||
12 | B2 | 439 | 417 | 1.48 |
A | B | C |
---|---|---|
0.36497 | 0.34792 | 0.17812 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.387 |
C2 | 0.000 | 0.000 | 0.061 |
H3 | 0.000 | 0.940 | 1.915 |
H4 | 0.000 | -0.940 | 1.915 |
F5 | 0.000 | 1.081 | -0.695 |
F6 | 0.000 | -1.081 | -0.695 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3257 | 1.0787 | 1.0787 | 2.3457 | 2.3457 | C2 | 1.3257 | 2.0792 | 2.0792 | 1.3192 | 1.3192 | H3 | 1.0787 | 2.0792 | 1.8805 | 2.6143 | 3.3016 | H4 | 1.0787 | 2.0792 | 1.8805 | 3.3016 | 2.6143 | F5 | 2.3457 | 1.3192 | 2.6143 | 3.3016 | 2.1621 | F6 | 2.3457 | 1.3192 | 3.3016 | 2.6143 | 2.1621 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.966 | C1 | C2 | F6 | 124.966 | |
C2 | C1 | H3 | 119.350 | C2 | C1 | H4 | 119.350 | |
H3 | C1 | H4 | 121.300 | F5 | C2 | F6 | 110.068 |