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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -253.885632 |
Energy at 298.15K | |
HF Energy | -253.029885 |
Nuclear repulsion energy | 131.318592 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3921 | 3698 | 47.35 | |||
2 | A | 3152 | 2973 | 27.23 | |||
3 | A | 3130 | 2952 | 24.05 | |||
4 | A | 3088 | 2912 | 22.60 | |||
5 | A | 3054 | 2880 | 34.08 | |||
6 | A | 1530 | 1443 | 3.28 | |||
7 | A | 1524 | 1438 | 4.20 | |||
8 | A | 1468 | 1384 | 25.03 | |||
9 | A | 1433 | 1352 | 21.34 | |||
10 | A | 1411 | 1330 | 3.66 | |||
11 | A | 1302 | 1228 | 8.50 | |||
12 | A | 1248 | 1177 | 14.39 | |||
13 | A | 1166 | 1099 | 51.63 | |||
14 | A | 1142 | 1077 | 45.35 | |||
15 | A | 1099 | 1036 | 76.07 | |||
16 | A | 920 | 868 | 12.57 | |||
17 | A | 889 | 838 | 30.02 | |||
18 | A | 527 | 497 | 11.15 | |||
19 | A | 378 | 357 | 94.62 | |||
20 | A | 316 | 298 | 37.82 | |||
21 | A | 160 | 151 | 10.94 |
A | B | C |
---|---|---|
0.53463 | 0.18256 | 0.15271 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.679 | 0.573 | 0.284 |
C2 | -0.720 | 0.551 | -0.281 |
O3 | 1.454 | -0.503 | -0.191 |
F4 | -1.357 | -0.599 | 0.157 |
H5 | 1.178 | 1.489 | -0.034 |
H6 | 0.628 | 0.573 | 1.378 |
H7 | -1.299 | 1.409 | 0.061 |
H8 | -0.700 | 0.520 | -1.371 |
H9 | 1.016 | -1.316 | 0.061 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5093 | 1.4085 | 2.3524 | 1.0903 | 1.0947 | 2.1595 | 2.1552 | 1.9319 | C2 | 1.5093 | 2.4173 | 1.3855 | 2.1318 | 2.1381 | 1.0908 | 1.0899 | 2.5718 | O3 | 1.4085 | 2.4173 | 2.8334 | 2.0171 | 2.0737 | 3.3615 | 2.6606 | 0.9572 | F4 | 2.3524 | 1.3855 | 2.8334 | 3.2894 | 2.6082 | 2.0112 | 2.0046 | 2.4801 | H5 | 1.0903 | 2.1318 | 2.0171 | 3.2894 | 1.7701 | 2.4807 | 2.5010 | 2.8113 | H6 | 1.0947 | 2.1381 | 2.0737 | 2.6082 | 1.7701 | 2.4798 | 3.0533 | 2.3352 | H7 | 2.1595 | 1.0908 | 3.3615 | 2.0112 | 2.4807 | 2.4798 | 1.7885 | 3.5758 | H8 | 2.1552 | 1.0899 | 2.6606 | 2.0046 | 2.5010 | 3.0533 | 1.7885 | 2.8924 | H9 | 1.9319 | 2.5718 | 0.9572 | 2.4801 | 2.8113 | 2.3352 | 3.5758 | 2.8924 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.635 | C1 | C2 | H7 | 111.290 | |
C1 | C2 | H8 | 110.998 | C1 | O3 | H9 | 107.969 | |
C2 | C1 | O3 | 111.836 | C2 | C1 | H5 | 109.114 | |
C2 | C1 | H6 | 109.354 | O3 | C1 | H5 | 106.961 | |
O3 | C1 | H6 | 111.254 |