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 | NULL | 1A' |
hartrees | |
---|---|
Energy at 0K | -252.405188 |
Energy at 298.15K | -252.408766 |
HF Energy | -251.796605 |
Nuclear repulsion energy | 118.596444 |
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' | 3249 | 3049 | 2.43 | |||
2 | A' | 3129 | 2937 | 0.27 | |||
3 | A' | 2002 | 1879 | 251.96 | |||
4 | A' | 1532 | 1438 | 12.64 | |||
5 | A' | 1469 | 1378 | 51.27 | |||
6 | A' | 1292 | 1213 | 207.21 | |||
7 | A' | 1057 | 992 | 25.52 | |||
8 | A' | 888 | 834 | 35.97 | |||
9 | A' | 615 | 577 | 23.72 | |||
10 | A' | 420 | 394 | 0.07 | |||
11 | A" | 3205 | 3008 | 1.50 | |||
12 | A" | 1532 | 1438 | 9.76 | |||
13 | A" | 1111 | 1043 | 9.65 | |||
14 | A" | 580 | 545 | 7.67 | |||
15 | A" | 145 | 136 | 0.11 |
A | B | C |
---|---|---|
0.36666 | 0.32319 | 0.17746 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.185 | 0.000 |
C2 | 1.031 | -0.900 | 0.000 |
O3 | 0.155 | 1.363 | 0.000 |
F4 | -1.249 | -0.344 | 0.000 |
H5 | 2.026 | -0.458 | 0.000 |
H6 | 0.894 | -1.530 | 0.883 |
H7 | 0.894 | -1.530 | -0.883 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4967 | 1.1883 | 1.3565 | 2.1256 | 2.1258 | 2.1258 | C2 | 1.4967 | 2.4266 | 2.3471 | 1.0888 | 1.0931 | 1.0931 | O3 | 1.1883 | 2.4266 | 2.2105 | 2.6107 | 3.1136 | 3.1136 | F4 | 1.3565 | 2.3471 | 2.2105 | 3.2773 | 2.6037 | 2.6037 | H5 | 2.1256 | 1.0888 | 2.6107 | 3.2773 | 1.7916 | 1.7916 | H6 | 2.1258 | 1.0931 | 3.1136 | 2.6037 | 1.7916 | 1.7655 | H7 | 2.1258 | 1.0931 | 3.1136 | 2.6037 | 1.7916 | 1.7655 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.584 | C1 | C2 | H6 | 109.352 | |
C1 | C2 | H7 | 109.352 | C2 | C1 | O3 | 128.954 | |
C2 | C1 | F4 | 110.597 | O3 | C1 | F4 | 120.449 | |
H5 | C2 | H6 | 110.399 | H5 | C2 | H7 | 110.399 | |
H6 | C2 | H7 | 107.723 |