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 | -278.111188 |
Energy at 298.15K | |
HF Energy | -277.076938 |
Nuclear repulsion energy | 133.071286 |
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' | 3220 | 3082 | 7.30 | 32.98 | 0.70 | 0.83 |
2 | A' | 3151 | 3016 | 30.72 | 95.34 | 0.24 | 0.39 |
3 | A' | 3115 | 2981 | 1.44 | 139.76 | 0.01 | 0.01 |
4 | A' | 1508 | 1443 | 5.74 | 5.05 | 0.74 | 0.85 |
5 | A' | 1460 | 1397 | 72.62 | 1.29 | 0.27 | 0.42 |
6 | A' | 1406 | 1346 | 0.52 | 0.41 | 0.62 | 0.77 |
7 | A' | 1179 | 1128 | 55.97 | 2.22 | 0.14 | 0.24 |
8 | A' | 1176 | 1126 | 69.53 | 3.04 | 0.58 | 0.73 |
9 | A' | 892 | 854 | 7.48 | 5.63 | 0.14 | 0.24 |
10 | A' | 577 | 552 | 5.40 | 0.87 | 0.35 | 0.52 |
11 | A' | 474 | 454 | 12.69 | 0.82 | 0.63 | 0.78 |
12 | A" | 3218 | 3080 | 4.58 | 43.86 | 0.75 | 0.86 |
13 | A" | 1509 | 1444 | 0.73 | 3.61 | 0.75 | 0.86 |
14 | A" | 1412 | 1352 | 18.01 | 4.16 | 0.75 | 0.86 |
15 | A" | 1170 | 1120 | 152.46 | 1.91 | 0.75 | 0.86 |
16 | A" | 969 | 927 | 59.31 | 2.45 | 0.75 | 0.86 |
17 | A" | 387 | 371 | 0.18 | 0.35 | 0.75 | 0.86 |
18 | A" | 242 | 231 | 0.06 | 0.01 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31866 | 0.30387 | 0.17449 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.321 | 0.165 | 0.000 |
C2 | -0.896 | 1.028 | 0.000 |
H3 | 1.257 | 0.715 | 0.000 |
F4 | 0.321 | -0.643 | 1.094 |
F5 | 0.321 | -0.643 | -1.094 |
H6 | -1.777 | 0.397 | 0.000 |
H7 | -0.901 | 1.654 | 0.883 |
H8 | -0.901 | 1.654 | -0.883 |
C1 | C2 | H3 | F4 | F5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4913 | 1.0851 | 1.3601 | 1.3601 | 2.1104 | 2.1185 | 2.1185 | C2 | 1.4913 | 2.1754 | 2.3384 | 2.3384 | 1.0830 | 1.0827 | 1.0827 | H3 | 1.0851 | 2.1754 | 1.9788 | 1.9788 | 3.0500 | 2.5134 | 2.5134 | F4 | 1.3601 | 2.3384 | 1.9788 | 2.1873 | 2.5843 | 2.6103 | 3.2675 | F5 | 1.3601 | 2.3384 | 1.9788 | 2.1873 | 2.5843 | 3.2675 | 2.6103 | H6 | 2.1104 | 1.0830 | 3.0500 | 2.5843 | 2.5843 | 1.7682 | 1.7682 | H7 | 2.1185 | 1.0827 | 2.5134 | 2.6103 | 3.2675 | 1.7682 | 1.7662 | H8 | 2.1185 | 1.0827 | 2.5134 | 3.2675 | 2.6103 | 1.7682 | 1.7662 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.098 | C1 | C2 | H7 | 109.757 | |
C1 | C2 | H8 | 109.757 | C2 | C1 | H3 | 114.278 | |
C2 | C1 | F4 | 110.103 | C2 | C1 | F5 | 110.103 | |
H3 | C1 | F4 | 107.511 | H3 | C1 | F5 | 107.511 | |
F4 | C1 | F5 | 107.043 | H6 | C2 | H7 | 109.458 | |
H6 | C2 | H8 | 109.458 | H7 | C2 | H8 | 109.299 |