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 | -277.733865 |
Energy at 298.15K | |
HF Energy | -276.980380 |
Nuclear repulsion energy | 130.708438 |
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' | 3143 | 3074 | ||||
2 | A' | 3102 | 3033 | ||||
3 | A' | 3043 | 2975 | ||||
4 | A' | 1464 | 1431 | ||||
5 | A' | 1425 | 1393 | ||||
6 | A' | 1366 | 1335 | ||||
7 | A' | 1149 | 1123 | ||||
8 | A' | 1134 | 1109 | ||||
9 | A' | 860 | 841 | ||||
10 | A' | 548 | 536 | ||||
11 | A' | 451 | 441 | ||||
12 | A" | 3136 | 3067 | ||||
13 | A" | 1465 | 1432 | ||||
14 | A" | 1362 | 1332 | ||||
15 | A" | 1124 | 1099 | ||||
16 | A" | 933 | 913 | ||||
17 | A" | 372 | 363 | ||||
18 | A" | 230 | 225 |
A | B | C |
---|---|---|
0.30795 | 0.29306 | 0.16859 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.326 | 0.174 | 0.000 |
C2 | -0.911 | 1.046 | 0.000 |
H3 | 1.283 | 0.723 | 0.000 |
F4 | 0.326 | -0.656 | 1.112 |
F5 | 0.326 | -0.656 | -1.112 |
H6 | -1.809 | 0.405 | 0.000 |
H7 | -0.911 | 1.684 | 0.900 |
H8 | -0.911 | 1.684 | -0.900 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5132 | 1.1034 | 1.3877 | 1.3877 | 2.1465 | 2.1494 | 2.1494 | C2 | 1.5132 | 2.2177 | 2.3799 | 2.3799 | 1.1032 | 1.1033 | 1.1033 | H3 | 1.1034 | 2.2177 | 2.0135 | 2.0135 | 3.1078 | 2.5587 | 2.5587 | F4 | 1.3877 | 2.3799 | 2.0135 | 2.2237 | 2.6299 | 2.6557 | 3.3249 | F5 | 1.3877 | 2.3799 | 2.0135 | 2.2237 | 2.6299 | 3.3249 | 2.6557 | H6 | 2.1465 | 1.1032 | 3.1078 | 2.6299 | 2.6299 | 1.8039 | 1.8039 | H7 | 2.1494 | 1.1033 | 2.5587 | 2.6557 | 3.3249 | 1.8039 | 1.7999 | H8 | 2.1494 | 1.1033 | 2.5587 | 3.3249 | 2.6557 | 1.8039 | 1.7999 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.248 | C1 | C2 | H7 | 109.465 | |
C1 | C2 | H8 | 109.465 | C2 | C1 | H3 | 114.987 | |
C2 | C1 | F4 | 110.175 | C2 | C1 | F5 | 110.175 | |
H3 | C1 | F4 | 107.308 | H3 | C1 | F5 | 107.308 | |
F4 | C1 | F5 | 106.498 | H6 | C2 | H7 | 109.671 | |
H6 | C2 | H8 | 109.671 | H7 | C2 | H8 | 109.308 |