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 | -277.620827 |
Energy at 298.15K | |
HF Energy | -276.962573 |
Nuclear repulsion energy | 131.837677 |
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' | 3235 | 3048 | 15.68 | |||
2 | A' | 3190 | 3006 | 29.66 | |||
3 | A' | 3132 | 2951 | 3.72 | |||
4 | A' | 1536 | 1447 | 4.70 | |||
5 | A' | 1494 | 1408 | 66.85 | |||
6 | A' | 1436 | 1353 | 8.80 | |||
7 | A' | 1194 | 1125 | 21.05 | |||
8 | A' | 1185 | 1116 | 102.70 | |||
9 | A' | 897 | 846 | 12.26 | |||
10 | A' | 570 | 537 | 7.91 | |||
11 | A' | 469 | 442 | 15.19 | |||
12 | A" | 3228 | 3042 | 9.83 | |||
13 | A" | 1535 | 1447 | 0.79 | |||
14 | A" | 1426 | 1343 | 34.53 | |||
15 | A" | 1191 | 1122 | 149.46 | |||
16 | A" | 989 | 932 | 71.78 | |||
17 | A" | 388 | 365 | 0.04 | |||
18 | A" | 246 | 232 | 0.06 |
A | B | C |
---|---|---|
0.31252 | 0.29845 | 0.17128 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.324 | 0.172 | 0.000 |
C2 | -0.906 | 1.036 | 0.000 |
H3 | 1.267 | 0.716 | 0.000 |
F4 | 0.324 | -0.649 | 1.104 |
F5 | 0.324 | -0.649 | -1.104 |
H6 | -1.788 | 0.398 | 0.000 |
H7 | -0.911 | 1.665 | 0.889 |
H8 | -0.911 | 1.665 | -0.889 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5026 | 1.0889 | 1.3764 | 1.3764 | 2.1239 | 2.1313 | 2.1313 | C2 | 1.5026 | 2.1961 | 2.3603 | 2.3603 | 1.0884 | 1.0886 | 1.0886 | H3 | 1.0889 | 2.1961 | 1.9935 | 1.9935 | 3.0715 | 2.5363 | 2.5363 | F4 | 1.3764 | 2.3603 | 1.9935 | 2.2088 | 2.6032 | 2.6318 | 3.2941 | F5 | 1.3764 | 2.3603 | 1.9935 | 2.2088 | 2.6032 | 3.2941 | 2.6318 | H6 | 2.1239 | 1.0884 | 3.0715 | 2.6032 | 2.6032 | 1.7783 | 1.7783 | H7 | 2.1313 | 1.0886 | 2.5363 | 2.6318 | 3.2941 | 1.7783 | 1.7770 | H8 | 2.1313 | 1.0886 | 2.5363 | 3.2941 | 2.6318 | 1.7783 | 1.7770 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.068 | C1 | C2 | H7 | 109.640 | |
C1 | C2 | H8 | 109.640 | C2 | C1 | H3 | 114.932 | |
C2 | C1 | F4 | 110.060 | C2 | C1 | F5 | 110.060 | |
H3 | C1 | F4 | 107.352 | H3 | C1 | F5 | 107.352 | |
F4 | C1 | F5 | 106.723 | H6 | C2 | H7 | 109.537 | |
H6 | C2 | H8 | 109.537 | H7 | C2 | H8 | 109.405 |