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 | -214.581456 |
Energy at 298.15K | |
HF Energy | -213.991498 |
Nuclear repulsion energy | 79.030119 |
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 | 3836 | 3692 | ||||
2 | A | 3167 | 3048 | ||||
3 | A | 3071 | 2955 | ||||
4 | A | 1560 | 1501 | ||||
5 | A | 1493 | 1437 | ||||
6 | A | 1422 | 1369 | ||||
7 | A | 1289 | 1241 | ||||
8 | A | 1150 | 1107 | ||||
9 | A | 1097 | 1055 | ||||
10 | A | 1029 | 991 | ||||
11 | A | 556 | 536 | ||||
12 | A | 397 | 382 |
A | B | C |
---|---|---|
1.51325 | 0.34296 | 0.30246 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.016 | 0.514 | 0.049 |
F2 | 1.131 | -0.312 | -0.029 |
O3 | -1.147 | -0.215 | -0.117 |
H4 | 0.070 | 1.009 | 1.023 |
H5 | 0.069 | 1.228 | -0.772 |
H6 | -1.241 | -0.797 | 0.647 |
C1 | F2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3893 | 1.3830 | 1.0943 | 1.0889 | 1.9128 | F2 | 1.3893 | 2.2817 | 1.9939 | 2.0124 | 2.5139 | O3 | 1.3830 | 2.2817 | 2.0689 | 1.9979 | 0.9645 | H4 | 1.0943 | 1.9939 | 2.0689 | 1.8082 | 2.2639 | H5 | 1.0889 | 2.0124 | 1.9979 | 1.8082 | 2.7984 | H6 | 1.9128 | 2.5139 | 0.9645 | 2.2639 | 2.7984 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 107.811 | F2 | C1 | O3 | 110.774 | |
F2 | C1 | H4 | 106.192 | F2 | C1 | H5 | 107.981 | |
O3 | C1 | H4 | 112.744 | O3 | C1 | H5 | 107.251 | |
H4 | C1 | H5 | 111.839 |