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 cis | 1A' |
hartrees | |
---|---|
Energy at 0K | -216.584442 |
Energy at 298.15K | |
HF Energy | -215.932583 |
Nuclear repulsion energy | 115.596994 |
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' | 3278 | 3170 | ||||
2 | A' | 3182 | 3077 | ||||
3 | A' | 3166 | 3061 | ||||
4 | A' | 3040 | 2939 | ||||
5 | A' | 1700 | 1644 | ||||
6 | A' | 1494 | 1445 | ||||
7 | A' | 1442 | 1394 | ||||
8 | A' | 1415 | 1369 | ||||
9 | A' | 1296 | 1253 | ||||
10 | A' | 1139 | 1102 | ||||
11 | A' | 1006 | 973 | ||||
12 | A' | 919 | 889 | ||||
13 | A' | 602 | 582 | ||||
14 | A' | 274 | 264 | ||||
15 | A" | 3087 | 2984 | ||||
16 | A" | 1260 | 1219 | ||||
17 | A" | 1039 | 1005 | ||||
18 | A" | 1004 | 971 | ||||
19 | A" | 921 | 891 | ||||
20 | A" | 550 | 532 | ||||
21 | A" | 175 | 169 |
A | B | C |
---|---|---|
0.56241 | 0.19955 | 0.15158 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.955 | -0.202 | 0.000 |
C2 | 0.000 | 0.964 | 0.000 |
C3 | 1.343 | 0.831 | 0.000 |
F4 | -0.273 | -1.414 | 0.000 |
H5 | 2.000 | 1.709 | 0.000 |
H6 | 1.807 | -0.162 | 0.000 |
H7 | -0.469 | 1.960 | 0.000 |
H8 | -1.607 | -0.170 | 0.897 |
H9 | -1.607 | -0.170 | -0.897 |
C1 | C2 | C3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5076 | 2.5197 | 1.3903 | 3.5190 | 2.7626 | 2.2164 | 1.1089 | 1.1089 | C2 | 1.5076 | 1.3500 | 2.3936 | 2.1340 | 2.1298 | 1.1008 | 2.1614 | 2.1614 | C3 | 2.5197 | 1.3500 | 2.7656 | 1.0966 | 1.0961 | 2.1355 | 3.2416 | 3.2416 | F4 | 1.3903 | 2.3936 | 2.7656 | 3.8621 | 2.4275 | 3.3796 | 2.0325 | 2.0325 | H5 | 3.5190 | 2.1340 | 1.0966 | 3.8621 | 1.8812 | 2.4816 | 4.1643 | 4.1643 | H6 | 2.7626 | 2.1298 | 1.0961 | 2.4275 | 1.8812 | 3.1124 | 3.5299 | 3.5299 | H7 | 2.2164 | 1.1008 | 2.1355 | 3.3796 | 2.4816 | 3.1124 | 2.5758 | 2.5758 | H8 | 1.1089 | 2.1614 | 3.2416 | 2.0325 | 4.1643 | 3.5299 | 2.5758 | 1.7930 | H9 | 1.1089 | 2.1614 | 3.2416 | 2.0325 | 4.1643 | 3.5299 | 2.5758 | 1.7930 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.621 | C1 | C2 | H7 | 115.478 | |
C2 | C1 | F4 | 111.311 | C2 | C1 | H8 | 110.462 | |
C2 | C1 | H9 | 110.462 | C2 | C3 | H5 | 121.095 | |
C2 | C3 | H6 | 120.727 | C3 | C2 | H7 | 120.901 | |
F4 | C1 | H8 | 108.306 | F4 | C1 | H9 | 108.306 | |
H5 | C3 | H6 | 118.178 |