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 | -573.691351 |
Energy at 298.15K | -573.696139 |
HF Energy | -573.245116 |
Nuclear repulsion energy | 140.121079 |
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' | 3207 | 3067 | 6.57 | |||
2 | A' | 3161 | 3024 | 5.70 | |||
3 | A' | 3102 | 2968 | 15.12 | |||
4 | A' | 3035 | 2903 | 16.36 | |||
5 | A' | 1702 | 1628 | 19.77 | |||
6 | A' | 1575 | 1506 | 9.10 | |||
7 | A' | 1485 | 1420 | 2.79 | |||
8 | A' | 1369 | 1310 | 1.96 | |||
9 | A' | 1336 | 1278 | 13.14 | |||
10 | A' | 1128 | 1079 | 6.14 | |||
11 | A' | 964 | 922 | 11.28 | |||
12 | A' | 800 | 765 | 29.45 | |||
13 | A' | 425 | 406 | 4.59 | |||
14 | A' | 267 | 255 | 0.64 | |||
15 | A" | 3091 | 2957 | 16.96 | |||
16 | A" | 1566 | 1498 | 7.30 | |||
17 | A" | 1122 | 1074 | 0.06 | |||
18 | A" | 979 | 937 | 57.13 | |||
19 | A" | 795 | 761 | 0.23 | |||
20 | A" | 233 | 222 | 0.29 | |||
21 | A" | 181 | 173 | 0.61 |
A | B | C |
---|---|---|
1.36698 | 0.07959 | 0.07630 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.461 | 0.000 |
C2 | 0.928 | -0.500 | 0.000 |
C3 | 2.425 | -0.209 | 0.000 |
Cl4 | -1.728 | 0.113 | 0.000 |
H5 | 0.224 | 1.523 | 0.000 |
H6 | 0.625 | -1.547 | 0.000 |
H7 | 2.612 | 0.874 | 0.000 |
H8 | 2.901 | -0.644 | 0.890 |
H9 | 2.901 | -0.644 | -0.890 |
C1 | C2 | C3 | Cl4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3353 | 2.5154 | 1.7629 | 1.0860 | 2.1030 | 2.6448 | 3.2296 | 3.2296 | C2 | 1.3353 | 1.5248 | 2.7261 | 2.1418 | 1.0906 | 2.1734 | 2.1695 | 2.1695 | C3 | 2.5154 | 1.5248 | 4.1656 | 2.8005 | 2.2428 | 1.0989 | 1.0996 | 1.0996 | Cl4 | 1.7629 | 2.7261 | 4.1656 | 2.4082 | 2.8805 | 4.4068 | 4.7749 | 4.7749 | H5 | 1.0860 | 2.1418 | 2.8005 | 2.4082 | 3.0967 | 2.4750 | 3.5580 | 3.5580 | H6 | 2.1030 | 1.0906 | 2.2428 | 2.8805 | 3.0967 | 3.1324 | 2.6051 | 2.6051 | H7 | 2.6448 | 2.1734 | 1.0989 | 4.4068 | 2.4750 | 3.1324 | 1.7838 | 1.7838 | H8 | 3.2296 | 2.1695 | 1.0996 | 4.7749 | 3.5580 | 2.6051 | 1.7838 | 1.7798 | H9 | 3.2296 | 2.1695 | 1.0996 | 4.7749 | 3.5580 | 2.6051 | 1.7838 | 1.7798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.029 | C1 | C2 | H6 | 119.859 | |
C2 | C1 | Cl4 | 122.668 | C2 | C1 | H5 | 124.073 | |
C2 | C3 | H7 | 110.824 | C2 | C3 | H8 | 110.470 | |
C2 | C3 | H9 | 110.470 | C3 | C2 | H6 | 117.112 | |
Cl4 | C1 | H5 | 113.259 | H7 | C3 | H8 | 108.466 | |
H7 | C3 | H9 | 108.466 | H8 | C3 | H9 | 108.063 |