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 | -37.951322 |
Energy at 298.15K | -37.956828 |
HF Energy | -37.688455 |
Nuclear repulsion energy | 45.428979 |
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' | 3149 | 3043 | 55.89 | |||
2 | A' | 3100 | 2995 | 49.41 | |||
3 | A' | 3049 | 2946 | 23.57 | |||
4 | A' | 1544 | 1492 | 0.88 | |||
5 | A' | 1527 | 1475 | 5.12 | |||
6 | A' | 1459 | 1410 | 14.42 | |||
7 | A' | 1411 | 1363 | 14.53 | |||
8 | A' | 1130 | 1091 | 10.39 | |||
9 | A' | 1028 | 993 | 48.55 | |||
10 | A' | 839 | 811 | 34.45 | |||
11 | A' | 384 | 371 | 9.26 | |||
12 | A" | 3193 | 3085 | 95.66 | |||
13 | A" | 3162 | 3056 | 5.97 | |||
14 | A" | 1510 | 1459 | 5.78 | |||
15 | A" | 1286 | 1242 | 1.43 | |||
16 | A" | 1168 | 1128 | 5.49 | |||
17 | A" | 832 | 804 | 1.48 | |||
18 | A" | 245 | 237 | 0.91 |
A | B | C |
---|---|---|
1.11573 | 0.29134 | 0.25406 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.596 | 0.000 |
C2 | 1.183 | -0.408 | 0.000 |
F3 | -1.273 | -0.179 | 0.000 |
H4 | -0.038 | 1.223 | 0.910 |
H5 | -0.038 | 1.223 | -0.910 |
H6 | 2.147 | 0.147 | 0.000 |
H7 | 1.143 | -1.052 | 0.902 |
H8 | 1.143 | -1.052 | -0.902 |
C1 | C2 | F3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5519 | 1.4904 | 1.1065 | 1.1065 | 2.1933 | 2.1984 | 2.1984 | C2 | 1.5519 | 2.4671 | 2.2320 | 2.2320 | 1.1125 | 1.1085 | 1.1085 | F3 | 1.4904 | 2.4671 | 2.0791 | 2.0791 | 3.4357 | 2.7223 | 2.7223 | H4 | 1.1065 | 2.2320 | 2.0791 | 1.8210 | 2.5998 | 2.5630 | 3.1390 | H5 | 1.1065 | 2.2320 | 2.0791 | 1.8210 | 2.5998 | 3.1390 | 2.5630 | H6 | 2.1933 | 1.1125 | 3.4357 | 2.5998 | 2.5998 | 1.8054 | 1.8054 | H7 | 2.1984 | 1.1085 | 2.7223 | 2.5630 | 3.1390 | 1.8054 | 1.8037 | H8 | 2.1984 | 1.1085 | 2.7223 | 3.1390 | 2.5630 | 1.8054 | 1.8037 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.712 | C1 | C2 | H7 | 110.340 | |
C1 | C2 | H8 | 110.340 | C2 | C1 | F3 | 108.357 | |
C2 | C1 | H4 | 113.133 | C2 | C1 | H5 | 113.133 | |
F3 | C1 | H4 | 105.422 | F3 | C1 | H5 | 105.422 | |
H4 | C1 | H5 | 110.746 | H6 | C2 | H7 | 108.758 | |
H6 | C2 | H8 | 108.758 | H7 | C2 | H8 | 108.893 |