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 | -214.456263 |
Energy at 298.15K | |
HF Energy | -213.918245 |
Nuclear repulsion energy | 79.011250 |
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 | 3849 | 3692 | 37.72 | |||
2 | A | 3154 | 3026 | 52.13 | |||
3 | A | 3057 | 2933 | 77.06 | |||
4 | A | 1544 | 1481 | 6.02 | |||
5 | A | 1480 | 1419 | 63.04 | |||
6 | A | 1428 | 1370 | 12.38 | |||
7 | A | 1284 | 1232 | 5.99 | |||
8 | A | 1183 | 1135 | 166.26 | |||
9 | A | 1098 | 1054 | 105.68 | |||
10 | A | 1055 | 1012 | 85.57 | |||
11 | A | 556 | 534 | 39.53 | |||
12 | A | 398 | 382 | 110.42 |
A | B | C |
---|---|---|
1.51272 | 0.34307 | 0.30281 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.017 | 0.509 | 0.048 |
F2 | 1.130 | -0.311 | -0.029 |
O3 | -1.147 | -0.215 | -0.117 |
H4 | 0.070 | 1.023 | 1.028 |
H5 | 0.066 | 1.238 | -0.777 |
H6 | -1.232 | -0.796 | 0.652 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3846 | 1.3813 | 1.1079 | 1.1020 | 1.9050 | F2 | 1.3846 | 2.2812 | 2.0050 | 2.0227 | 2.5062 | O3 | 1.3813 | 2.2812 | 2.0799 | 2.0045 | 0.9670 | H4 | 1.1079 | 2.0050 | 2.0799 | 1.8184 | 2.2685 | H5 | 1.1020 | 2.0227 | 2.0045 | 1.8184 | 2.8040 | H6 | 1.9050 | 2.5062 | 0.9670 | 2.2685 | 2.8040 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 107.115 | F2 | C1 | O3 | 111.130 | |
F2 | C1 | H4 | 106.583 | F2 | C1 | H5 | 108.333 | |
O3 | C1 | H4 | 112.894 | O3 | C1 | H5 | 107.112 | |
H4 | C1 | H5 | 110.740 |