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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -85.139024 |
Energy at 298.15K | -85.143652 |
HF Energy | -84.352682 |
Nuclear repulsion energy | 113.871628 |
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 | 3110 | 2963 | 0.94 | |||
2 | A1 | 1475 | 1405 | 94.59 | |||
3 | A1 | 1312 | 1250 | 145.58 | |||
4 | A1 | 829 | 790 | 7.34 | |||
5 | A1 | 597 | 569 | 23.47 | |||
6 | A2 | 241 | 230 | 0.00 | |||
7 | E | 3226 | 3074 | 4.63 | |||
7 | E | 3226 | 3074 | 4.63 | |||
8 | E | 1523 | 1452 | 0.81 | |||
8 | E | 1523 | 1452 | 0.81 | |||
9 | E | 1258 | 1198 | 243.76 | |||
9 | E | 1258 | 1198 | 243.76 | |||
10 | E | 992 | 945 | 75.03 | |||
10 | E | 992 | 945 | 75.03 | |||
11 | E | 533 | 508 | 0.99 | |||
11 | E | 533 | 508 | 0.99 | |||
12 | E | 361 | 344 | 0.55 | |||
12 | E | 361 | 344 | 0.55 |
A | B | C |
---|---|---|
0.17890 | 0.16939 | 0.16939 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.482 |
C2 | 0.000 | 0.000 | -0.030 |
H3 | 0.000 | -1.032 | 1.835 |
H4 | 0.894 | 0.516 | 1.835 |
H5 | -0.894 | 0.516 | 1.835 |
F6 | 0.000 | 1.264 | -0.539 |
F7 | -1.094 | -0.632 | -0.539 |
F8 | 1.094 | -0.632 | -0.539 |
C1 | C2 | H3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5122 | 1.0910 | 1.0910 | 1.0910 | 2.3838 | 2.3838 | 2.3838 | C2 | 1.5122 | 2.1319 | 2.1319 | 2.1319 | 1.3623 | 1.3623 | 1.3623 | H3 | 1.0910 | 2.1319 | 1.7880 | 1.7880 | 3.3028 | 2.6449 | 2.6449 | H4 | 1.0910 | 2.1319 | 1.7880 | 1.7880 | 2.6449 | 3.3028 | 2.6449 | H5 | 1.0910 | 2.1319 | 1.7880 | 1.7880 | 2.6449 | 2.6449 | 3.3028 | F6 | 2.3838 | 1.3623 | 3.3028 | 2.6449 | 2.6449 | 2.1887 | 2.1887 | F7 | 2.3838 | 1.3623 | 2.6449 | 3.3028 | 2.6449 | 2.1887 | 2.1887 | F8 | 2.3838 | 1.3623 | 2.6449 | 2.6449 | 3.3028 | 2.1887 | 2.1887 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 111.942 | C1 | C2 | F7 | 111.942 | |
C1 | C2 | F8 | 111.942 | C2 | C1 | H3 | 108.880 | |
C2 | C1 | H4 | 108.880 | C2 | C1 | H5 | 108.880 | |
H3 | C1 | H4 | 110.056 | H3 | C1 | H5 | 110.056 | |
H4 | C1 | H5 | 110.056 | F6 | C2 | F7 | 106.892 | |
F6 | C2 | F8 | 106.892 | F7 | C2 | F8 | 106.892 |