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 | -178.756409 |
Energy at 298.15K | |
HF Energy | -178.149680 |
Nuclear repulsion energy | 79.432911 |
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' | 3179 | 3018 | 17.18 | |||
2 | A' | 3096 | 2940 | 35.99 | |||
3 | A' | 3088 | 2932 | 9.06 | |||
4 | A' | 1545 | 1467 | 0.68 | |||
5 | A' | 1518 | 1441 | 1.50 | |||
6 | A' | 1444 | 1371 | 25.55 | |||
7 | A' | 1407 | 1336 | 2.48 | |||
8 | A' | 1142 | 1085 | 33.12 | |||
9 | A' | 1104 | 1049 | 65.94 | |||
10 | A' | 906 | 860 | 12.56 | |||
11 | A' | 414 | 393 | 5.84 | |||
12 | A" | 3192 | 3030 | 26.27 | |||
13 | A" | 3151 | 2992 | 18.17 | |||
14 | A" | 1499 | 1423 | 5.02 | |||
15 | A" | 1323 | 1256 | 0.24 | |||
16 | A" | 1204 | 1143 | 4.89 | |||
17 | A" | 818 | 777 | 0.48 | |||
18 | A" | 262 | 249 | 0.59 |
A | B | C |
---|---|---|
1.21818 | 0.31482 | 0.27601 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.557 | 0.000 |
C2 | 1.121 | -0.450 | 0.000 |
F3 | -1.223 | -0.103 | 0.000 |
H4 | 0.032 | 1.190 | 0.886 |
H5 | 0.032 | 1.190 | -0.886 |
H6 | 2.081 | 0.064 | 0.000 |
H7 | 1.066 | -1.081 | 0.884 |
H8 | 1.066 | -1.081 | -0.884 |
C1 | C2 | F3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5067 | 1.3892 | 1.0890 | 1.0890 | 2.1391 | 2.1445 | 2.1445 | C2 | 1.5067 | 2.3693 | 2.1581 | 2.1581 | 1.0890 | 1.0872 | 1.0872 | F3 | 1.3892 | 2.3693 | 2.0073 | 2.0073 | 3.3083 | 2.6411 | 2.6411 | H4 | 1.0890 | 2.1581 | 2.0073 | 1.7712 | 2.5002 | 2.4946 | 3.0583 | H5 | 1.0890 | 2.1581 | 2.0073 | 1.7712 | 2.5002 | 3.0583 | 2.4946 | H6 | 2.1391 | 1.0890 | 3.3083 | 2.5002 | 2.5002 | 1.7668 | 1.7668 | H7 | 2.1445 | 1.0872 | 2.6411 | 2.4946 | 3.0583 | 1.7668 | 1.7671 | H8 | 2.1445 | 1.0872 | 2.6411 | 3.0583 | 2.4946 | 1.7668 | 1.7671 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.953 | C1 | C2 | H7 | 110.491 | |
C1 | C2 | H8 | 110.491 | C2 | C1 | F3 | 109.740 | |
C2 | C1 | H4 | 111.479 | C2 | C1 | H5 | 111.479 | |
F3 | C1 | H4 | 107.577 | F3 | C1 | H5 | 107.577 | |
H4 | C1 | H5 | 108.834 | H6 | C2 | H7 | 108.563 | |
H6 | C2 | H8 | 108.563 | H7 | C2 | H8 | 108.726 |