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 | -538.701972 |
Energy at 298.15K | -538.707454 |
HF Energy | -538.147353 |
Nuclear repulsion energy | 102.705709 |
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' | 3171 | 3004 | 16.85 | |||
2 | A' | 3138 | 2973 | 11.13 | |||
3 | A' | 3090 | 2927 | 12.52 | |||
4 | A' | 1532 | 1451 | 1.87 | |||
5 | A' | 1522 | 1442 | 1.21 | |||
6 | A' | 1443 | 1367 | 4.15 | |||
7 | A' | 1347 | 1276 | 36.07 | |||
8 | A' | 1108 | 1050 | 0.70 | |||
9 | A' | 1008 | 955 | 16.79 | |||
10 | A' | 703 | 666 | 23.52 | |||
11 | A' | 336 | 319 | 2.19 | |||
12 | A" | 3206 | 3037 | 13.72 | |||
13 | A" | 3181 | 3014 | 2.29 | |||
14 | A" | 1517 | 1438 | 6.11 | |||
15 | A" | 1296 | 1228 | 0.34 | |||
16 | A" | 1099 | 1041 | 0.00 | |||
17 | A" | 797 | 755 | 2.55 | |||
18 | A" | 267 | 253 | 0.13 |
A | B | C |
---|---|---|
1.04786 | 0.18254 | 0.16509 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.510 | 0.650 | 0.000 |
C2 | 0.000 | 0.815 | 0.000 |
H3 | 1.983 | 1.637 | 0.000 |
H4 | 1.842 | 0.106 | 0.886 |
H5 | 1.842 | 0.106 | -0.886 |
Cl6 | -0.825 | -0.783 | 0.000 |
H7 | -0.351 | 1.341 | 0.887 |
H8 | -0.351 | 1.341 | -0.887 |
C1 | C2 | H3 | H4 | H5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5194 | 1.0940 | 1.0913 | 1.0913 | 2.7404 | 2.1743 | 2.1743 | C2 | 1.5194 | 2.1466 | 2.1636 | 2.1636 | 1.7985 | 1.0893 | 1.0893 | H3 | 1.0940 | 2.1466 | 1.7744 | 1.7744 | 3.7071 | 2.5140 | 2.5140 | H4 | 1.0913 | 2.1636 | 1.7744 | 1.7718 | 2.9480 | 2.5167 | 3.0785 | H5 | 1.0913 | 2.1636 | 1.7744 | 1.7718 | 2.9480 | 3.0785 | 2.5167 | Cl6 | 2.7404 | 1.7985 | 3.7071 | 2.9480 | 2.9480 | 2.3502 | 2.3502 | H7 | 2.1743 | 1.0893 | 2.5140 | 2.5167 | 3.0785 | 2.3502 | 1.7742 | H8 | 2.1743 | 1.0893 | 2.5140 | 3.0785 | 2.5167 | 2.3502 | 1.7742 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 111.088 | C1 | C2 | H7 | 111.859 | |
C1 | C2 | H8 | 111.859 | C2 | C1 | H3 | 109.361 | |
C2 | C1 | H4 | 110.875 | C2 | C1 | H5 | 110.875 | |
H3 | C1 | H4 | 108.568 | H3 | C1 | H5 | 108.568 | |
H4 | C1 | H5 | 108.532 | Cl6 | C2 | H7 | 106.342 | |
Cl6 | C2 | H8 | 106.342 | H7 | C2 | H8 | 109.052 |