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 | -178.355606 |
Energy at 298.15K | -178.361168 |
HF Energy | -178.019346 |
Nuclear repulsion energy | 77.371949 |
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' | 3099 | 2986 | 29.38 | |||
2 | A' | 3048 | 2937 | 27.93 | |||
3 | A' | 3024 | 2914 | 14.50 | |||
4 | A' | 1573 | 1516 | 0.17 | |||
5 | A' | 1551 | 1494 | 4.68 | |||
6 | A' | 1477 | 1424 | 10.95 | |||
7 | A' | 1437 | 1384 | 16.18 | |||
8 | A' | 1146 | 1104 | 10.50 | |||
9 | A' | 1053 | 1015 | 37.67 | |||
10 | A' | 879 | 847 | 21.05 | |||
11 | A' | 392 | 378 | 8.40 | |||
12 | A" | 3118 | 3005 | 54.43 | |||
13 | A" | 3092 | 2979 | 9.18 | |||
14 | A" | 1537 | 1481 | 4.91 | |||
15 | A" | 1312 | 1264 | 0.68 | |||
16 | A" | 1193 | 1149 | 4.06 | |||
17 | A" | 839 | 808 | 0.53 | |||
18 | A" | 259 | 249 | 1.04 |
A | B | C |
---|---|---|
1.14509 | 0.30013 | 0.26171 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.584 | 0.000 |
C2 | 1.161 | -0.411 | 0.000 |
F3 | -1.256 | -0.166 | 0.000 |
H4 | -0.009 | 1.218 | 0.899 |
H5 | -0.009 | 1.218 | -0.899 |
H6 | 2.125 | 0.125 | 0.000 |
H7 | 1.115 | -1.052 | 0.893 |
H8 | 1.115 | -1.052 | -0.893 |
C1 | C2 | F3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5290 | 1.4623 | 1.1000 | 1.1000 | 2.1734 | 2.1720 | 2.1720 | C2 | 1.5290 | 2.4293 | 2.1980 | 2.1980 | 1.1027 | 1.1007 | 1.1007 | F3 | 1.4623 | 2.4293 | 2.0676 | 2.0676 | 3.3928 | 2.6839 | 2.6839 | H4 | 1.1000 | 2.1980 | 2.0676 | 1.7978 | 2.5603 | 2.5331 | 3.1031 | H5 | 1.1000 | 2.1980 | 2.0676 | 1.7978 | 2.5603 | 3.1031 | 2.5331 | H6 | 2.1734 | 1.1027 | 3.3928 | 2.5603 | 2.5603 | 1.7902 | 1.7902 | H7 | 2.1720 | 1.1007 | 2.6839 | 2.5331 | 3.1031 | 1.7902 | 1.7870 | H8 | 2.1720 | 1.1007 | 2.6839 | 3.1031 | 2.5331 | 1.7902 | 1.7870 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.299 | C1 | C2 | H7 | 110.305 | |
C1 | C2 | H8 | 110.305 | C2 | C1 | F3 | 108.582 | |
C2 | C1 | H4 | 112.427 | C2 | C1 | H5 | 112.427 | |
F3 | C1 | H4 | 106.736 | F3 | C1 | H5 | 106.736 | |
H4 | C1 | H5 | 109.606 | H6 | C2 | H7 | 108.673 | |
H6 | C2 | H8 | 108.673 | H7 | C2 | H8 | 108.535 |