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 | -178.579232 |
Energy at 298.15K | -178.584844 |
HF Energy | -178.093598 |
Nuclear repulsion energy | 78.994044 |
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' | 3229 | 3033 | 18.81 | |||
2 | A' | 3155 | 2963 | 36.04 | |||
3 | A' | 3132 | 2942 | 10.79 | |||
4 | A' | 1573 | 1477 | 0.21 | |||
5 | A' | 1549 | 1455 | 2.61 | |||
6 | A' | 1471 | 1381 | 30.03 | |||
7 | A' | 1435 | 1348 | 5.37 | |||
8 | A' | 1153 | 1083 | 12.33 | |||
9 | A' | 1091 | 1025 | 86.67 | |||
10 | A' | 905 | 850 | 27.04 | |||
11 | A' | 414 | 389 | 7.25 | |||
12 | A" | 3251 | 3053 | 29.59 | |||
13 | A" | 3219 | 3023 | 14.55 | |||
14 | A" | 1531 | 1438 | 6.00 | |||
15 | A" | 1326 | 1245 | 0.04 | |||
16 | A" | 1215 | 1142 | 4.51 | |||
17 | A" | 833 | 782 | 0.27 | |||
18 | A" | 267 | 251 | 0.65 |
A | B | C |
---|---|---|
1.20329 | 0.31162 | 0.27291 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.563 | 0.000 |
C2 | 1.134 | -0.428 | 0.000 |
F3 | -1.230 | -0.131 | 0.000 |
H4 | 0.004 | 1.191 | 0.889 |
H5 | 0.004 | 1.191 | -0.889 |
H6 | 2.086 | 0.102 | 0.000 |
H7 | 1.086 | -1.058 | 0.885 |
H8 | 1.086 | -1.058 | -0.885 |
C1 | C2 | F3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5062 | 1.4123 | 1.0882 | 1.0882 | 2.1364 | 2.1423 | 2.1423 | C2 | 1.5062 | 2.3826 | 2.1656 | 2.1656 | 1.0896 | 1.0869 | 1.0869 | F3 | 1.4123 | 2.3826 | 2.0150 | 2.0150 | 3.3242 | 2.6467 | 2.6467 | H4 | 1.0882 | 2.1656 | 2.0150 | 1.7770 | 2.5124 | 2.4960 | 3.0617 | H5 | 1.0882 | 2.1656 | 2.0150 | 1.7770 | 2.5124 | 3.0617 | 2.4960 | H6 | 2.1364 | 1.0896 | 3.3242 | 2.5124 | 2.5124 | 1.7685 | 1.7685 | H7 | 2.1423 | 1.0869 | 2.6467 | 2.4960 | 3.0617 | 1.7685 | 1.7691 | H8 | 2.1423 | 1.0869 | 2.6467 | 3.0617 | 2.4960 | 1.7685 | 1.7691 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.738 | C1 | C2 | H7 | 110.366 | |
C1 | C2 | H8 | 110.366 | C2 | C1 | F3 | 109.405 | |
C2 | C1 | H4 | 112.168 | C2 | C1 | H5 | 112.168 | |
F3 | C1 | H4 | 106.664 | F3 | C1 | H5 | 106.664 | |
H4 | C1 | H5 | 109.476 | H6 | C2 | H7 | 108.690 | |
H6 | C2 | H8 | 108.690 | H7 | C2 | H8 | 108.949 |