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 | 2A |
hartrees | |
---|---|
Energy at 0K | -537.652312 |
Energy at 298.15K | -537.655936 |
HF Energy | -537.447442 |
Nuclear repulsion energy | 91.303361 |
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 | 3240 | 3128 | 19.62 | |||
2 | A | 3138 | 3029 | 16.86 | |||
3 | A | 3100 | 2992 | 23.47 | |||
4 | A | 3004 | 2900 | 19.03 | |||
5 | A | 1531 | 1478 | 5.95 | |||
6 | A | 1509 | 1457 | 12.51 | |||
7 | A | 1465 | 1414 | 9.20 | |||
8 | A | 1321 | 1276 | 45.21 | |||
9 | A | 1128 | 1089 | 3.18 | |||
10 | A | 1064 | 1027 | 5.10 | |||
11 | A | 1046 | 1010 | 18.95 | |||
12 | A | 667 | 644 | 28.82 | |||
13 | A | 533 | 515 | 36.62 | |||
14 | A | 325 | 314 | 2.20 | |||
15 | A | 194 | 187 | 0.19 |
A | B | C |
---|---|---|
1.30653 | 0.17039 | 0.15570 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.504 | 0.638 | -0.101 |
C2 | 1.700 | -0.289 | 0.014 |
Cl3 | -1.163 | -0.129 | 0.008 |
H4 | 0.512 | 1.666 | 0.265 |
H5 | 1.612 | -1.132 | -0.691 |
H6 | 2.621 | 0.274 | -0.217 |
H7 | 1.797 | -0.710 | 1.035 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5171 | 1.8373 | 1.0918 | 2.1696 | 2.1516 | 2.1865 | C2 | 1.5171 | 2.8667 | 2.3011 | 1.1031 | 1.1040 | 1.1085 | Cl3 | 1.8373 | 2.8667 | 2.4681 | 3.0319 | 3.8118 | 3.1866 | H4 | 1.0918 | 2.3011 | 2.4681 | 3.1550 | 2.5729 | 2.8091 | H5 | 2.1696 | 1.1031 | 3.0319 | 3.1550 | 1.7945 | 1.7869 | H6 | 2.1516 | 1.1040 | 3.8118 | 2.5729 | 1.7945 | 1.7924 | H7 | 2.1865 | 1.1085 | 3.1866 | 2.8091 | 1.7869 | 1.7924 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.803 | C1 | C2 | H6 | 109.328 | |
C1 | C2 | H7 | 111.826 | C2 | C1 | Cl3 | 117.111 | |
C2 | C1 | H4 | 122.934 | H5 | C2 | H6 | 108.785 | |
H5 | C2 | H7 | 107.793 | H6 | C2 | H7 | 108.220 |