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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -576.548148 |
Energy at 298.15K | -576.553216 |
HF Energy | -575.979542 |
Nuclear repulsion energy | 143.753162 |
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 | 3349 | 3129 | 9.80 | |||
2 | A | 3269 | 3054 | 5.63 | |||
3 | A | 3245 | 3032 | 8.33 | |||
4 | A | 3241 | 3029 | 0.70 | |||
5 | A | 3171 | 2963 | 16.51 | |||
6 | A | 1740 | 1626 | 0.65 | |||
7 | A | 1541 | 1440 | 3.53 | |||
8 | A | 1499 | 1401 | 6.67 | |||
9 | A | 1364 | 1274 | 21.52 | |||
10 | A | 1341 | 1253 | 19.07 | |||
11 | A | 1273 | 1189 | 1.16 | |||
12 | A | 1162 | 1086 | 1.00 | |||
13 | A | 1044 | 975 | 17.59 | |||
14 | A | 984 | 919 | 5.95 | |||
15 | A | 952 | 890 | 35.20 | |||
16 | A | 934 | 873 | 4.36 | |||
17 | A | 799 | 747 | 45.32 | |||
18 | A | 624 | 583 | 4.86 | |||
19 | A | 412 | 385 | 0.51 | |||
20 | A | 294 | 275 | 4.36 | |||
21 | A | 106 | 99 | 0.42 |
A | B | C |
---|---|---|
0.72742 | 0.09341 | 0.09074 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.218 | -0.182 | -0.313 |
C2 | 1.122 | -0.145 | 0.450 |
C3 | -0.044 | 0.730 | 0.151 |
Cl4 | -1.532 | -0.234 | -0.119 |
H5 | 2.301 | 0.417 | -1.209 |
H6 | 3.058 | -0.811 | -0.061 |
H7 | 1.051 | -0.759 | 1.338 |
H8 | -0.263 | 1.401 | 0.977 |
H9 | 0.128 | 1.318 | -0.746 |
C1 | C2 | C3 | Cl4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3357 | 2.4828 | 3.7558 | 1.0809 | 1.0791 | 2.1029 | 3.2135 | 2.6085 | C2 | 1.3357 | 1.4884 | 2.7163 | 2.1110 | 2.1098 | 1.0824 | 2.1417 | 2.1350 | C3 | 2.4828 | 1.4884 | 1.7938 | 2.7287 | 3.4701 | 2.1969 | 1.0869 | 1.0863 | Cl4 | 3.7558 | 2.7163 | 1.7938 | 4.0380 | 4.6267 | 3.0118 | 2.3424 | 2.3586 | H5 | 1.0809 | 2.1110 | 2.7287 | 4.0380 | 1.8435 | 3.0715 | 3.5105 | 2.3970 | H6 | 1.0791 | 2.1098 | 3.4701 | 4.6267 | 1.8435 | 2.4473 | 4.1230 | 3.6856 | H7 | 2.1029 | 1.0824 | 2.1969 | 3.0118 | 3.0715 | 2.4473 | 2.5538 | 3.0838 | H8 | 3.2135 | 2.1417 | 1.0869 | 2.3424 | 3.5105 | 4.1230 | 2.5538 | 1.7693 | H9 | 2.6085 | 2.1350 | 1.0863 | 2.3586 | 2.3970 | 3.6856 | 3.0838 | 1.7693 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 122.987 | C1 | C2 | H7 | 120.478 | |
C2 | C1 | H5 | 121.393 | C2 | C1 | H6 | 121.423 | |
C2 | C3 | Cl4 | 111.362 | C2 | C3 | H8 | 111.587 | |
C2 | C3 | H9 | 111.076 | C3 | C2 | H7 | 116.532 | |
Cl4 | C3 | H8 | 106.200 | Cl4 | C3 | H9 | 107.393 | |
H5 | C1 | H6 | 117.184 | H8 | C3 | H9 | 109.009 |