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 | -272.137892 |
Energy at 298.15K | -272.140108 |
Nuclear repulsion energy | 110.353067 |
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 | 3495 | 3047 | 0.93 | |||
2 | A1 | 1828 | 1594 | 7.70 | |||
3 | A1 | 1358 | 1184 | 7.04 | |||
4 | A1 | 1088 | 949 | 5.82 | |||
5 | A1 | 226 | 197 | 0.86 | |||
6 | A2 | 926 | 808 | 0.00 | |||
7 | A2 | 487 | 425 | 0.00 | |||
8 | B1 | 802 | 699 | 6.80 | |||
9 | B2 | 3473 | 3028 | 12.63 | |||
10 | B2 | 1598 | 1393 | 31.21 | |||
11 | B2 | 1237 | 1079 | 12.24 | |||
12 | B2 | 780 | 680 | 11.25 |
A | B | C |
---|---|---|
0.69341 | 0.17918 | 0.14239 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.682 | 0.579 |
C2 | 0.000 | -0.682 | 0.579 |
F3 | 0.000 | 1.450 | -0.557 |
F4 | 0.000 | -1.450 | -0.557 |
H5 | 0.000 | 1.233 | 1.538 |
H6 | 0.000 | -1.233 | 1.538 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3632 | 1.3709 | 2.4150 | 1.1061 | 2.1411 | C2 | 1.3632 | 2.4150 | 1.3709 | 2.1411 | 1.1061 | F3 | 1.3709 | 2.4150 | 2.8997 | 2.1057 | 3.4033 | F4 | 2.4150 | 1.3709 | 2.8997 | 3.4033 | 2.1057 | H5 | 1.1061 | 2.1411 | 2.1057 | 3.4033 | 2.4653 | H6 | 2.1411 | 1.1061 | 3.4033 | 2.1057 | 2.4653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 124.081 | C1 | C2 | H6 | 119.880 | |
C2 | C1 | F3 | 124.081 | C2 | C1 | H5 | 119.880 | |
F3 | C1 | H5 | 116.039 | F4 | C2 | H6 | 116.039 |