Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -276.672661 |
Energy at 298.15K | -276.675243 |
HF Energy | -275.850209 |
Nuclear repulsion energy | 118.248947 |
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 | 3236 | 3022 | 6.41 | |||
2 | A1 | 1830 | 1709 | 277.01 | |||
3 | A1 | 1441 | 1346 | 3.55 | |||
4 | A1 | 966 | 902 | 74.48 | |||
5 | A1 | 566 | 528 | 5.27 | |||
6 | A2 | 741 | 692 | 0.00 | |||
7 | B1 | 856 | 799 | 71.48 | |||
8 | B1 | 649 | 606 | 0.67 | |||
9 | B2 | 3342 | 3120 | 0.27 | |||
10 | B2 | 1388 | 1296 | 223.85 | |||
11 | B2 | 989 | 923 | 15.08 | |||
12 | B2 | 447 | 417 | 1.01 |
A | B | C |
---|---|---|
0.36968 | 0.35099 | 0.18005 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.379 |
C2 | 0.000 | 0.000 | 0.062 |
H3 | 0.000 | 0.936 | 1.909 |
H4 | 0.000 | -0.936 | 1.909 |
F5 | 0.000 | 1.074 | -0.693 |
F6 | 0.000 | -1.074 | -0.693 |
C1 | C2 | H3 | H4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.3166 | 1.0753 | 1.0753 | 2.3337 | 2.3337 | C2 | 1.3166 | 2.0700 | 2.0700 | 1.3130 | 1.3130 | H3 | 1.0753 | 2.0700 | 1.8712 | 2.6054 | 3.2875 | H4 | 1.0753 | 2.0700 | 1.8712 | 3.2875 | 2.6054 | F5 | 2.3337 | 1.3130 | 2.6054 | 3.2875 | 2.1482 | F6 | 2.3337 | 1.3130 | 3.2875 | 2.6054 | 2.1482 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 125.110 | C1 | C2 | F6 | 125.110 | |
C2 | C1 | H3 | 119.525 | C2 | C1 | H4 | 119.525 | |
H3 | C1 | H4 | 120.950 | F5 | C2 | F6 | 109.780 |