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 | -276.343911 |
Energy at 298.15K | -276.346408 |
HF Energy | -275.737843 |
Nuclear repulsion energy | 117.059412 |
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 | 3279 | 3090 | 7.14 | |||
2 | A1 | 1818 | 1713 | 235.17 | |||
3 | A1 | 1449 | 1365 | 2.36 | |||
4 | A1 | 950 | 895 | 64.89 | |||
5 | A1 | 544 | 512 | 5.12 | |||
6 | A2 | 741 | 698 | 0.00 | |||
7 | B1 | 796 | 750 | 85.76 | |||
8 | B1 | 627 | 591 | 5.91 | |||
9 | B2 | 3389 | 3193 | 0.51 | |||
10 | B2 | 1375 | 1296 | 221.52 | |||
11 | B2 | 987 | 930 | 13.27 | |||
12 | B2 | 438 | 412 | 1.05 |
A | B | C |
---|---|---|
0.36006 | 0.34585 | 0.17641 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.377 |
C2 | 0.000 | 0.000 | 0.050 |
H3 | 0.000 | 0.937 | 1.905 |
H4 | 0.000 | -0.937 | 1.905 |
F5 | 0.000 | 1.092 | -0.688 |
F6 | 0.000 | -1.092 | -0.688 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3268 | 1.0754 | 1.0754 | 2.3359 | 2.3359 | C2 | 1.3268 | 2.0779 | 2.0779 | 1.3183 | 1.3183 | H3 | 1.0754 | 2.0779 | 1.8739 | 2.5973 | 3.2924 | H4 | 1.0754 | 2.0779 | 1.8739 | 3.2924 | 2.5973 | F5 | 2.3359 | 1.3183 | 2.5973 | 3.2924 | 2.1848 | F6 | 2.3359 | 1.3183 | 3.2924 | 2.5973 | 2.1848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.040 | C1 | C2 | F6 | 124.040 | |
C2 | C1 | H3 | 119.399 | C2 | C1 | H4 | 119.399 | |
H3 | C1 | H4 | 121.203 | F5 | C2 | F6 | 111.921 |
Electronic state