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 | -253.895617 |
Energy at 298.15K | |
HF Energy | -253.032503 |
Nuclear repulsion energy | 131.303724 |
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 | 3881 | 3653 | 39.29 | |||
2 | A | 3143 | 2959 | 33.70 | |||
3 | A | 3122 | 2939 | 28.54 | |||
4 | A | 3083 | 2901 | 23.96 | |||
5 | A | 3046 | 2867 | 37.62 | |||
6 | A | 1525 | 1436 | 2.91 | |||
7 | A | 1518 | 1429 | 2.91 | |||
8 | A | 1465 | 1379 | 28.67 | |||
9 | A | 1434 | 1349 | 23.73 | |||
10 | A | 1412 | 1329 | 2.84 | |||
11 | A | 1297 | 1221 | 8.27 | |||
12 | A | 1249 | 1175 | 13.44 | |||
13 | A | 1159 | 1091 | 38.44 | |||
14 | A | 1140 | 1073 | 52.44 | |||
15 | A | 1092 | 1028 | 68.58 | |||
16 | A | 917 | 863 | 13.77 | |||
17 | A | 887 | 835 | 31.58 | |||
18 | A | 526 | 495 | 10.55 | |||
19 | A | 391 | 368 | 102.44 | |||
20 | A | 317 | 299 | 25.92 | |||
21 | A | 156 | 147 | 11.16 |
A | B | C |
---|---|---|
0.53130 | 0.18344 | 0.15291 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.680 | 0.576 | 0.282 |
C2 | -0.718 | 0.554 | -0.280 |
O3 | 1.451 | -0.510 | -0.188 |
F4 | -1.353 | -0.601 | 0.157 |
H5 | 1.182 | 1.487 | -0.043 |
H6 | 0.630 | 0.586 | 1.375 |
H7 | -1.298 | 1.412 | 0.063 |
H8 | -0.699 | 0.528 | -1.369 |
H9 | 0.981 | -1.311 | 0.052 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5079 | 1.4121 | 2.3526 | 1.0897 | 1.0943 | 2.1585 | 2.1521 | 1.9246 | C2 | 1.5079 | 2.4179 | 1.3885 | 2.1306 | 2.1358 | 1.0902 | 1.0893 | 2.5454 | O3 | 1.4121 | 2.4179 | 2.8264 | 2.0202 | 2.0783 | 3.3629 | 2.6630 | 0.9592 | F4 | 2.3526 | 1.3885 | 2.8264 | 3.2903 | 2.6126 | 2.0152 | 2.0079 | 2.4423 | H5 | 1.0897 | 2.1306 | 2.0202 | 3.2903 | 1.7684 | 2.4834 | 2.4935 | 2.8068 | H6 | 1.0943 | 2.1358 | 2.0783 | 2.6126 | 1.7684 | 2.4741 | 3.0499 | 2.3393 | H7 | 2.1585 | 1.0902 | 3.3629 | 2.0152 | 2.4834 | 2.4741 | 1.7863 | 3.5506 | H8 | 2.1521 | 1.0893 | 2.6630 | 2.0079 | 2.4935 | 3.0499 | 1.7863 | 2.8679 | H9 | 1.9246 | 2.5454 | 0.9592 | 2.4423 | 2.8068 | 2.3393 | 3.5506 | 2.8679 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.564 | C1 | C2 | H7 | 111.349 | |
C1 | C2 | H8 | 110.886 | C1 | O3 | H9 | 106.958 | |
C2 | C1 | O3 | 111.757 | C2 | C1 | H5 | 109.149 | |
C2 | C1 | H6 | 109.291 | O3 | C1 | H5 | 106.997 | |
O3 | C1 | H6 | 111.405 |