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 | -613.588514 |
Energy at 298.15K | -613.594501 |
HF Energy | -612.988918 |
Nuclear repulsion energy | 159.601909 |
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' | 3904 | 3656 | 33.71 | |||
2 | A' | 3190 | 2988 | 14.88 | |||
3 | A' | 3100 | 2903 | 34.88 | |||
4 | A' | 1591 | 1490 | 2.10 | |||
5 | A' | 1552 | 1454 | 4.65 | |||
6 | A' | 1501 | 1406 | 3.34 | |||
7 | A' | 1356 | 1270 | 1.86 | |||
8 | A' | 1262 | 1182 | 58.25 | |||
9 | A' | 1109 | 1039 | 77.69 | |||
10 | A' | 1065 | 998 | 15.76 | |||
11 | A' | 826 | 773 | 63.74 | |||
12 | A' | 402 | 377 | 3.06 | |||
13 | A' | 255 | 239 | 10.07 | |||
14 | A" | 3266 | 3058 | 7.81 | |||
15 | A" | 3155 | 2954 | 41.25 | |||
16 | A" | 1345 | 1260 | 0.07 | |||
17 | A" | 1247 | 1167 | 0.74 | |||
18 | A" | 1114 | 1044 | 3.43 | |||
19 | A" | 827 | 775 | 0.01 | |||
20 | A" | 234 | 219 | 131.44 | |||
21 | A" | 137 | 128 | 16.60 |
A | B | C |
---|---|---|
0.98982 | 0.08217 | 0.07810 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.961 | -0.567 | 0.000 |
C2 | 0.000 | 0.601 | 0.000 |
Cl3 | -1.684 | 0.022 | 0.000 |
O4 | 2.261 | 0.010 | 0.000 |
H5 | 0.787 | -1.186 | 0.885 |
H6 | 0.787 | -1.186 | -0.885 |
H7 | 0.151 | 1.212 | 0.885 |
H8 | 0.151 | 1.212 | -0.885 |
H9 | 2.902 | -0.710 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5132 | 2.7105 | 1.4222 | 1.0941 | 1.0941 | 2.1462 | 2.1462 | 1.9461 | C2 | 1.5132 | 1.7811 | 2.3370 | 2.1444 | 2.1444 | 1.0862 | 1.0862 | 3.1844 | Cl3 | 2.7105 | 1.7811 | 3.9454 | 2.8901 | 2.8901 | 2.3599 | 2.3599 | 4.6445 | O4 | 1.4222 | 2.3370 | 3.9454 | 2.0943 | 2.0943 | 2.5845 | 2.5845 | 0.9637 | H5 | 1.0941 | 2.1444 | 2.8901 | 2.0943 | 1.7708 | 2.4810 | 3.0481 | 2.3416 | H6 | 1.0941 | 2.1444 | 2.8901 | 2.0943 | 1.7708 | 3.0481 | 2.4810 | 2.3416 | H7 | 2.1462 | 1.0862 | 2.3599 | 2.5845 | 2.4810 | 3.0481 | 1.7708 | 3.4704 | H8 | 2.1462 | 1.0862 | 2.3599 | 2.5845 | 3.0481 | 2.4810 | 1.7708 | 3.4704 | H9 | 1.9461 | 3.1844 | 4.6445 | 0.9637 | 2.3416 | 2.3416 | 3.4704 | 3.4704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.462 | C1 | C2 | H7 | 110.231 | |
C1 | C2 | H8 | 110.231 | C1 | O4 | H9 | 107.748 | |
C2 | C1 | O4 | 105.486 | C2 | C1 | H5 | 109.620 | |
C2 | C1 | H6 | 109.620 | Cl3 | C2 | H7 | 108.331 | |
Cl3 | C2 | H8 | 108.331 | O4 | C1 | H5 | 112.015 | |
O4 | C1 | H6 | 112.015 | H5 | C1 | H6 | 108.051 | |
H7 | C2 | H8 | 109.203 |