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 | -612.633158 |
Energy at 298.15K | -612.636510 |
HF Energy | -611.853162 |
Nuclear repulsion energy | 149.602207 |
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' | 3227 | 3038 | 2.90 | |||
2 | A' | 3120 | 2938 | 0.35 | |||
3 | A' | 1931 | 1819 | 264.93 | |||
4 | A' | 1505 | 1417 | 10.91 | |||
5 | A' | 1431 | 1347 | 20.57 | |||
6 | A' | 1153 | 1085 | 158.45 | |||
7 | A' | 995 | 937 | 52.41 | |||
8 | A' | 633 | 596 | 126.19 | |||
9 | A' | 465 | 438 | 9.23 | |||
10 | A' | 352 | 332 | 0.77 | |||
11 | A" | 3208 | 3020 | 0.15 | |||
12 | A" | 1513 | 1425 | 10.20 | |||
13 | A" | 1074 | 1011 | 3.52 | |||
14 | A" | 541 | 509 | 2.75 | |||
15 | A" | 155 | 146 | 0.05 |
A | B | C |
---|---|---|
0.33978 | 0.16654 | 0.11412 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.534 | 0.000 |
C2 | 1.485 | 0.704 | 0.000 |
O3 | -0.835 | 1.365 | 0.000 |
Cl4 | -0.456 | -1.209 | 0.000 |
H5 | 1.720 | 1.766 | 0.000 |
H6 | 1.903 | 0.219 | 0.880 |
H7 | 1.903 | 0.219 | -0.880 |
C1 | C2 | O3 | Cl4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4948 | 1.1780 | 1.8019 | 2.1153 | 2.1205 | 2.1205 | C2 | 1.4948 | 2.4125 | 2.7257 | 1.0870 | 1.0886 | 1.0886 | O3 | 1.1780 | 2.4125 | 2.6018 | 2.5863 | 3.0962 | 3.0962 | Cl4 | 1.8019 | 2.7257 | 2.6018 | 3.6856 | 2.8950 | 2.8950 | H5 | 2.1153 | 1.0870 | 2.5863 | 3.6856 | 1.7890 | 1.7890 | H6 | 2.1205 | 1.0886 | 3.0962 | 2.8950 | 1.7890 | 1.7604 | H7 | 2.1205 | 1.0886 | 3.0962 | 2.8950 | 1.7890 | 1.7604 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.004 | C1 | C2 | H6 | 109.321 | |
C1 | C2 | H7 | 109.321 | C2 | C1 | O3 | 128.617 | |
C2 | C1 | Cl4 | 111.197 | O3 | C1 | Cl4 | 120.186 | |
H5 | C2 | H6 | 110.626 | H5 | C2 | H7 | 110.626 | |
H6 | C2 | H7 | 107.917 |