Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -178.784466 |
Energy at 298.15K | -178.790072 |
HF Energy | -178.149703 |
Nuclear repulsion energy | 79.400869 |
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' | 3139 | 3000 | 24.91 | |||
2 | A' | 3073 | 2936 | 32.46 | |||
3 | A' | 3063 | 2927 | 14.78 | |||
4 | A' | 1547 | 1478 | 0.52 | |||
5 | A' | 1519 | 1452 | 1.29 | |||
6 | A' | 1454 | 1389 | 25.78 | |||
7 | A' | 1418 | 1355 | 1.24 | |||
8 | A' | 1150 | 1098 | 43.38 | |||
9 | A' | 1107 | 1057 | 57.10 | |||
10 | A' | 908 | 868 | 13.02 | |||
11 | A' | 416 | 397 | 5.91 | |||
12 | A" | 3152 | 3012 | 37.82 | |||
13 | A" | 3115 | 2977 | 17.01 | |||
14 | A" | 1501 | 1434 | 4.38 | |||
15 | A" | 1325 | 1266 | 0.34 | |||
16 | A" | 1211 | 1157 | 4.83 | |||
17 | A" | 818 | 782 | 0.27 | |||
18 | A" | 257 | 246 | 0.65 |
A | B | C |
---|---|---|
1.21747 | 0.31442 | 0.27575 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.552 | 0.000 |
C2 | 1.114 | -0.463 | 0.000 |
F3 | -1.223 | -0.085 | 0.000 |
H4 | 0.061 | 1.189 | 0.885 |
H5 | 0.061 | 1.189 | -0.885 |
H6 | 2.078 | 0.048 | 0.000 |
H7 | 1.059 | -1.098 | 0.884 |
H8 | 1.059 | -1.098 | -0.884 |
C1 | C2 | F3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5073 | 1.3787 | 1.0920 | 1.0920 | 2.1380 | 2.1509 | 2.1509 | C2 | 1.5073 | 2.3672 | 2.1499 | 2.1499 | 1.0907 | 1.0898 | 1.0898 | F3 | 1.3787 | 2.3672 | 2.0133 | 2.0133 | 3.3031 | 2.6486 | 2.6486 | H4 | 1.0920 | 2.1499 | 2.0133 | 1.7702 | 2.4805 | 2.4952 | 3.0588 | H5 | 1.0920 | 2.1499 | 2.0133 | 1.7702 | 2.4805 | 3.0588 | 2.4952 | H6 | 2.1380 | 1.0907 | 3.3031 | 2.4805 | 2.4805 | 1.7697 | 1.7697 | H7 | 2.1509 | 1.0898 | 2.6486 | 2.4952 | 3.0588 | 1.7697 | 1.7685 | H8 | 2.1509 | 1.0898 | 2.6486 | 3.0588 | 2.4952 | 1.7697 | 1.7685 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.720 | C1 | C2 | H7 | 110.796 | |
C1 | C2 | H8 | 110.796 | C2 | C1 | F3 | 110.136 | |
C2 | C1 | H4 | 110.582 | C2 | C1 | H5 | 110.582 | |
F3 | C1 | H4 | 108.591 | F3 | C1 | H5 | 108.591 | |
H4 | C1 | H5 | 108.296 | H6 | C2 | H7 | 108.503 | |
H6 | C2 | H8 | 108.503 | H7 | C2 | H8 | 108.456 |