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 | -214.665827 |
Energy at 298.15K | |
HF Energy | -213.991059 |
Nuclear repulsion energy | 79.646242 |
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 | 3927 | 3704 | 54.54 | |||
2 | A | 3176 | 2995 | 25.95 | |||
3 | A | 3089 | 2913 | 49.81 | |||
4 | A | 1570 | 1481 | 1.41 | |||
5 | A | 1486 | 1401 | 30.99 | |||
6 | A | 1428 | 1347 | 19.79 | |||
7 | A | 1306 | 1232 | 8.64 | |||
8 | A | 1184 | 1116 | 154.13 | |||
9 | A | 1108 | 1045 | 146.20 | |||
10 | A | 1067 | 1006 | 81.66 | |||
11 | A | 557 | 526 | 27.98 | |||
12 | A | 375 | 353 | 119.50 |
A | B | C |
---|---|---|
1.53735 | 0.34838 | 0.30755 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.021 | 0.508 | 0.047 |
F2 | 1.121 | -0.312 | -0.026 |
O3 | -1.136 | -0.213 | -0.118 |
H4 | 0.070 | 1.008 | 1.015 |
H5 | 0.080 | 1.220 | -0.772 |
H6 | -1.277 | -0.764 | 0.651 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3736 | 1.3729 | 1.0913 | 1.0867 | 1.9153 | F2 | 1.3736 | 2.2604 | 1.9825 | 1.9968 | 2.5322 | O3 | 1.3729 | 2.2604 | 2.0567 | 1.9896 | 0.9568 | H4 | 1.0913 | 1.9825 | 2.0567 | 1.8001 | 2.2558 | H5 | 1.0867 | 1.9968 | 1.9896 | 1.8001 | 2.7935 | H6 | 1.9153 | 2.5322 | 0.9568 | 2.2558 | 2.7935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 109.294 | F2 | C1 | O3 | 110.777 | |
F2 | C1 | H4 | 106.525 | F2 | C1 | H5 | 107.943 | |
O3 | C1 | H4 | 112.653 | O3 | C1 | H5 | 107.406 | |
H4 | C1 | H5 | 111.473 |