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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -538.127090 |
Energy at 298.15K | -538.121779 |
HF Energy | -537.503374 |
Nuclear repulsion energy | 94.620454 |
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 | 3398 | 3202 | 13.75 | |||
2 | A | 3286 | 3096 | 18.79 | |||
3 | A | 3253 | 3065 | 24.45 | |||
4 | A | 3185 | 3001 | 22.61 | |||
5 | A | 1629 | 1535 | 2.19 | |||
6 | A | 1617 | 1523 | 6.78 | |||
7 | A | 1564 | 1473 | 3.45 | |||
8 | A | 1423 | 1341 | 51.08 | |||
9 | A | 1194 | 1125 | 0.89 | |||
10 | A | 1120 | 1056 | 16.18 | |||
11 | A | 1107 | 1043 | 3.88 | |||
12 | A | 770 | 725 | 36.96 | |||
13 | A | 514 | 484 | 24.76 | |||
14 | A | 353 | 333 | 1.90 | |||
15 | A | 182 | 172 | 0.42 |
A | B | C |
---|---|---|
1.40764 | 0.18547 | 0.16944 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.443 | 0.602 | -0.083 |
C2 | 1.642 | -0.266 | 0.011 |
Cl3 | -1.109 | -0.129 | 0.007 |
H4 | 0.458 | 1.644 | 0.208 |
H5 | 1.577 | -1.100 | -0.693 |
H6 | 2.537 | 0.317 | -0.220 |
H7 | 1.764 | -0.691 | 1.017 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4841 | 1.7170 | 1.0818 | 2.1342 | 2.1185 | 2.1512 | C2 | 1.4841 | 2.7544 | 2.2562 | 1.0931 | 1.0926 | 1.0983 | Cl3 | 1.7170 | 2.7544 | 2.3740 | 2.9399 | 3.6799 | 3.0963 | H4 | 1.0818 | 2.2562 | 2.3740 | 3.0971 | 2.5038 | 2.7950 | H5 | 2.1342 | 1.0931 | 2.9399 | 3.0971 | 1.7757 | 1.7674 | H6 | 2.1185 | 1.0926 | 3.6799 | 2.5038 | 1.7757 | 1.7727 | H7 | 2.1512 | 1.0983 | 3.0963 | 2.7950 | 1.7674 | 1.7727 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.985 | C1 | C2 | H6 | 109.588 | |
C1 | C2 | H7 | 111.589 | C2 | C1 | Cl3 | 118.286 | |
C2 | C1 | H4 | 122.065 | H5 | C2 | H6 | 108.612 | |
H5 | C2 | H7 | 107.844 | H6 | C2 | H7 | 108.125 |