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 | -276.515428 |
Energy at 298.15K | -276.517965 |
Nuclear repulsion energy | 117.593532 |
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 | 3224 | 3076 | 4.60 | |||
2 | A1 | 1807 | 1724 | 264.51 | |||
3 | A1 | 1433 | 1367 | 3.69 | |||
4 | A1 | 947 | 904 | 76.35 | |||
5 | A1 | 556 | 531 | 5.48 | |||
6 | A2 | 734 | 700 | 0.00 | |||
7 | B1 | 823 | 785 | 72.55 | |||
8 | B1 | 634 | 605 | 2.47 | |||
9 | B2 | 3331 | 3178 | 0.00 | |||
10 | B2 | 1363 | 1301 | 234.06 | |||
11 | B2 | 981 | 936 | 15.52 | |||
12 | B2 | 439 | 419 | 1.54 |
A | B | C |
---|---|---|
0.36488 | 0.34765 | 0.17803 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.386 |
C2 | 0.000 | 0.000 | 0.061 |
H3 | 0.000 | 0.940 | 1.920 |
H4 | 0.000 | -0.940 | 1.920 |
F5 | 0.000 | 1.081 | -0.696 |
F6 | 0.000 | -1.081 | -0.696 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3245 | 1.0807 | 1.0807 | 2.3456 | 2.3456 | C2 | 1.3245 | 2.0825 | 2.0825 | 1.3199 | 1.3199 | H3 | 1.0807 | 2.0825 | 1.8793 | 2.6193 | 3.3052 | H4 | 1.0807 | 2.0825 | 1.8793 | 3.3052 | 2.6193 | F5 | 2.3456 | 1.3199 | 2.6193 | 3.3052 | 2.1625 | F6 | 2.3456 | 1.3199 | 3.3052 | 2.6193 | 2.1625 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 124.998 | C1 | C2 | F6 | 124.998 | |
C2 | C1 | H3 | 119.605 | C2 | C1 | H4 | 119.605 | |
H3 | C1 | H4 | 120.791 | F5 | C2 | F6 | 110.003 |