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 | -610.325981 |
Energy at 298.15K | -610.331802 |
HF Energy | -609.937790 |
Nuclear repulsion energy | 154.022450 |
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' | 3466 | 3362 | ||||
2 | A' | 3134 | 3039 | ||||
3 | A' | 3015 | 2924 | ||||
4 | A' | 1607 | 1558 | ||||
5 | A' | 1550 | 1503 | ||||
6 | A' | 1480 | 1435 | ||||
7 | A' | 1309 | 1269 | ||||
8 | A' | 1247 | 1209 | ||||
9 | A' | 1006 | 976 | ||||
10 | A' | 983 | 953 | ||||
11 | A' | 686 | 665 | ||||
12 | A' | 356 | 345 | ||||
13 | A' | 236 | 229 | ||||
14 | A" | 3209 | 3112 | ||||
15 | A" | 3054 | 2961 | ||||
16 | A" | 1345 | 1304 | ||||
17 | A" | 1206 | 1170 | ||||
18 | A" | 1041 | 1009 | ||||
19 | A" | 827 | 802 | ||||
20 | A" | 252 | 244 | ||||
21 | A" | 122 | 118 |
A | B | C |
---|---|---|
0.92838 | 0.07640 | 0.07257 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.037 | -0.493 | 0.000 |
C2 | 0.000 | 0.634 | 0.000 |
Cl3 | -1.752 | -0.150 | 0.000 |
O4 | 2.322 | 0.237 | 0.000 |
H5 | 0.904 | -1.120 | 0.895 |
H6 | 0.904 | -1.120 | -0.895 |
H7 | 0.065 | 1.243 | 0.903 |
H8 | 0.065 | 1.243 | -0.903 |
H9 | 3.052 | -0.440 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5320 | 2.8105 | 1.4779 | 1.1010 | 1.1010 | 2.1849 | 2.1849 | 2.0155 | C2 | 1.5320 | 1.9197 | 2.3559 | 2.1673 | 2.1673 | 1.0905 | 1.0905 | 3.2356 | Cl3 | 2.8105 | 1.9197 | 4.0927 | 2.9666 | 2.9666 | 2.4610 | 2.4610 | 4.8131 | O4 | 1.4779 | 2.3559 | 4.0927 | 2.1571 | 2.1571 | 2.6309 | 2.6309 | 0.9954 | H5 | 1.1010 | 2.1673 | 2.9666 | 2.1571 | 1.7906 | 2.5076 | 3.0855 | 2.4242 | H6 | 1.1010 | 2.1673 | 2.9666 | 2.1571 | 1.7906 | 3.0855 | 2.5076 | 2.4242 | H7 | 2.1849 | 1.0905 | 2.4610 | 2.6309 | 2.5076 | 3.0855 | 1.8052 | 3.5453 | H8 | 2.1849 | 1.0905 | 2.4610 | 2.6309 | 3.0855 | 2.5076 | 1.8052 | 3.5453 | H9 | 2.0155 | 3.2356 | 4.8131 | 0.9954 | 2.4242 | 2.4242 | 3.5453 | 3.5453 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 108.504 | C1 | C2 | H7 | 111.737 | |
C1 | C2 | H8 | 111.737 | C1 | O4 | H9 | 107.554 | |
C2 | C1 | O4 | 103.003 | C2 | C1 | H5 | 109.716 | |
C2 | C1 | H6 | 109.716 | Cl3 | C2 | H7 | 106.398 | |
Cl3 | C2 | H8 | 106.398 | O4 | C1 | H5 | 112.719 | |
O4 | C1 | H6 | 112.719 | H5 | C1 | H6 | 108.813 | |
H7 | C2 | H8 | 111.723 |