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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -214.399429 |
Energy at 298.15K | |
HF Energy | -213.919418 |
Nuclear repulsion energy | 79.600307 |
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 | 3979 | 3677 | 54.27 | |||
2 | A | 3241 | 2995 | 50.93 | |||
3 | A | 3144 | 2905 | 75.36 | |||
4 | A | 1585 | 1465 | 6.59 | |||
5 | A | 1522 | 1406 | 65.12 | |||
6 | A | 1458 | 1348 | 17.98 | |||
7 | A | 1320 | 1220 | 7.19 | |||
8 | A | 1227 | 1134 | 182.27 | |||
9 | A | 1136 | 1050 | 132.50 | |||
10 | A | 1090 | 1008 | 67.86 | |||
11 | A | 573 | 530 | 40.19 | |||
12 | A | 399 | 369 | 119.10 |
A | B | C |
---|---|---|
1.53210 | 0.34862 | 0.30738 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.019 | 0.506 | 0.048 |
F2 | 1.120 | -0.310 | -0.029 |
O3 | -1.139 | -0.212 | -0.115 |
H4 | 0.071 | 1.016 | 1.022 |
H5 | 0.070 | 1.232 | -0.770 |
H6 | -1.230 | -0.799 | 0.637 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3732 | 1.3719 | 1.1004 | 1.0947 | 1.9001 | F2 | 1.3732 | 2.2629 | 1.9908 | 2.0075 | 2.4912 | O3 | 1.3719 | 2.2629 | 2.0646 | 1.9935 | 0.9588 | H4 | 1.1004 | 1.9908 | 2.0646 | 1.8050 | 2.2658 | H5 | 1.0947 | 2.0075 | 1.9935 | 1.8050 | 2.7920 | H6 | 1.9001 | 2.4912 | 0.9588 | 2.2658 | 2.7920 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 107.915 | F2 | C1 | O3 | 111.048 | |
F2 | C1 | H4 | 106.665 | F2 | C1 | H5 | 108.340 | |
O3 | C1 | H4 | 112.793 | O3 | C1 | H5 | 107.314 | |
H4 | C1 | H5 | 110.628 |