Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -1034.418519 |
Energy at 298.15K | -1034.419598 |
HF Energy | -1033.729380 |
Nuclear repulsion energy | 239.784128 |
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' | 3511 | 3328 | 62.96 | |||
2 | A' | 3194 | 3028 | 0.27 | |||
3 | A' | 2156 | 2043 | 17.56 | |||
4 | A' | 1289 | 1222 | 40.67 | |||
5 | A' | 1028 | 974 | 45.09 | |||
6 | A' | 732 | 694 | 64.15 | |||
7 | A' | 719 | 681 | 3.92 | |||
8 | A' | 455 | 431 | 3.85 | |||
9 | A' | 280 | 266 | 0.36 | |||
10 | A' | 219 | 208 | 4.21 | |||
11 | A" | 1274 | 1208 | 26.37 | |||
12 | A" | 786 | 745 | 173.58 | |||
13 | A" | 610 | 578 | 15.41 | |||
14 | A" | 413 | 391 | 0.11 | |||
15 | A" | 100 | 95 | 1.15 |
A | B | C |
---|---|---|
0.10623 | 0.09861 | 0.05317 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.591 | 2.064 | 0.000 |
C2 | -0.744 | 1.195 | 0.000 |
C3 | 0.377 | 0.286 | 0.000 |
Cl4 | 0.377 | -0.731 | 1.476 |
Cl5 | 0.377 | -0.731 | -1.476 |
H6 | -2.391 | 2.763 | 0.000 |
H7 | 1.315 | 0.832 | 0.000 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2134 | 2.6523 | 3.7238 | 3.7238 | 1.0624 | 3.1565 | C2 | 1.2134 | 1.4434 | 2.6735 | 2.6735 | 2.2740 | 2.0907 | C3 | 2.6523 | 1.4434 | 1.7929 | 1.7929 | 3.7146 | 1.0847 | Cl4 | 3.7238 | 2.6735 | 1.7929 | 2.9523 | 4.6961 | 2.3454 | Cl5 | 3.7238 | 2.6735 | 1.7929 | 2.9523 | 4.6961 | 2.3454 | H6 | 1.0624 | 2.2740 | 3.7146 | 4.6961 | 4.6961 | 4.1788 | H7 | 3.1565 | 2.0907 | 1.0847 | 2.3454 | 2.3454 | 4.1788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 173.316 | C2 | C1 | H6 | 175.488 | |
C2 | C3 | Cl4 | 110.939 | C2 | C3 | Cl5 | 110.939 | |
C2 | C3 | H7 | 110.785 | Cl4 | C3 | Cl5 | 110.842 | |
Cl4 | C3 | H7 | 106.582 | Cl5 | C3 | H7 | 106.582 |