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 | -313.028051 |
Energy at 298.15K | |
HF Energy | -313.028051 |
Nuclear repulsion energy | 120.056871 |
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 | 2031 | 1938 | 494.28 | 6.89 | 0.23 | 0.37 |
2 | A1 | 993 | 948 | 59.36 | 5.82 | 0.09 | 0.17 |
3 | A1 | 591 | 564 | 5.80 | 1.36 | 0.75 | 0.86 |
4 | B1 | 793 | 756 | 39.91 | 0.79 | 0.75 | 0.86 |
5 | B2 | 1276 | 1218 | 460.74 | 0.23 | 0.75 | 0.86 |
6 | B2 | 631 | 602 | 8.15 | 2.73 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.39544 | 0.39431 | 0.19744 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.310 |
C2 | 0.000 | 0.000 | 0.143 |
F3 | 0.000 | 1.059 | -0.630 |
F4 | 0.000 | -1.059 | -0.630 |
O1 | C2 | F3 | F4 | |
---|---|---|---|---|
O1 | 1.1677 | 2.2104 | 2.2104 | C2 | 1.1677 | 1.3109 | 1.3109 | F3 | 2.2104 | 1.3109 | 2.1184 | F4 | 2.2104 | 1.3109 | 2.1184 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | F3 | 126.100 | O1 | C2 | F4 | 126.100 | |
F3 | C2 | F4 | 107.799 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.277 | |||
2 | C | 0.577 | |||
3 | F | -0.150 | |||
4 | F | -0.150 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.052 | 1.052 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 1.229 | 0.000 | 0.000 |
y | 0.000 | 1.933 | 0.000 |
z | 0.000 | 0.000 | 2.588 |
<r2> | 54.128 |
---|---|
(<r2>)1/2 | 7.357 |