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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1037.086446 |
Energy at 298.15K | |
HF Energy | -1036.143777 |
Nuclear repulsion energy | 295.964604 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3203 | 3203 | 9.54 | |||
2 | A1 | 3106 | 3106 | 11.31 | |||
3 | A1 | 1517 | 1517 | 2.46 | |||
4 | A1 | 1464 | 1464 | 4.48 | |||
5 | A1 | 1222 | 1222 | 32.03 | |||
6 | A1 | 973 | 973 | 6.02 | |||
7 | A1 | 594 | 594 | 12.75 | |||
8 | A1 | 377 | 377 | 0.42 | |||
9 | A1 | 273 | 273 | 0.69 | |||
10 | A2 | 3183 | 3183 | 0.00 | |||
11 | A2 | 1498 | 1498 | 0.00 | |||
12 | A2 | 1049 | 1049 | 0.00 | |||
13 | A2 | 299 | 299 | 0.00 | |||
14 | A2 | 288 | 288 | 0.00 | |||
15 | B1 | 3188 | 3188 | 21.98 | |||
16 | B1 | 1518 | 1518 | 4.50 | |||
17 | B1 | 1179 | 1179 | 81.12 | |||
18 | B1 | 731 | 731 | 79.10 | |||
19 | B1 | 376 | 376 | 1.46 | |||
20 | B1 | 333 | 333 | 0.01 | |||
21 | B2 | 3201 | 3201 | 5.21 | |||
22 | B2 | 3101 | 3101 | 4.42 | |||
23 | B2 | 1501 | 1501 | 2.72 | |||
24 | B2 | 1444 | 1444 | 12.39 | |||
25 | B2 | 1257 | 1257 | 4.63 | |||
26 | B2 | 982 | 982 | 0.08 | |||
27 | B2 | 401 | 401 | 2.66 |
A | B | C |
---|---|---|
0.12320 | 0.08154 | 0.07187 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.330 |
Cl2 | 1.460 | 0.000 | -0.713 |
Cl3 | -1.460 | 0.000 | -0.713 |
C4 | 0.000 | 1.267 | 1.167 |
C5 | 0.000 | -1.267 | 1.167 |
H6 | 0.000 | 2.150 | 0.527 |
H7 | 0.000 | -2.150 | 0.527 |
H8 | -0.892 | 1.285 | 1.798 |
H9 | 0.892 | 1.285 | 1.798 |
H10 | 0.892 | -1.285 | 1.798 |
H11 | -0.892 | -1.285 | 1.798 |
C1 | Cl2 | Cl3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7941 | 1.7941 | 1.5187 | 1.5187 | 2.1590 | 2.1590 | 2.1452 | 2.1452 | 2.1452 | 2.1452 | Cl2 | 1.7941 | 2.9195 | 2.6964 | 2.6964 | 2.8795 | 2.8795 | 3.6722 | 2.8775 | 2.8775 | 3.6722 | Cl3 | 1.7941 | 2.9195 | 2.6964 | 2.6964 | 2.8795 | 2.8795 | 2.8775 | 3.6722 | 3.6722 | 2.8775 | C4 | 1.5187 | 2.6964 | 2.6964 | 2.5345 | 1.0901 | 3.4765 | 1.0924 | 1.0924 | 2.7764 | 2.7764 | C5 | 1.5187 | 2.6964 | 2.6964 | 2.5345 | 3.4765 | 1.0901 | 2.7764 | 2.7764 | 1.0924 | 1.0924 | H6 | 2.1590 | 2.8795 | 2.8795 | 1.0901 | 3.4765 | 4.2999 | 1.7769 | 1.7769 | 3.7697 | 3.7697 | H7 | 2.1590 | 2.8795 | 2.8795 | 3.4765 | 1.0901 | 4.2999 | 3.7697 | 3.7697 | 1.7769 | 1.7769 | H8 | 2.1452 | 3.6722 | 2.8775 | 1.0924 | 2.7764 | 1.7769 | 3.7697 | 1.7830 | 3.1284 | 2.5706 | H9 | 2.1452 | 2.8775 | 3.6722 | 1.0924 | 2.7764 | 1.7769 | 3.7697 | 1.7830 | 2.5706 | 3.1284 | H10 | 2.1452 | 2.8775 | 3.6722 | 2.7764 | 1.0924 | 3.7697 | 1.7769 | 3.1284 | 2.5706 | 1.7830 | H11 | 2.1452 | 3.6722 | 2.8775 | 2.7764 | 1.0924 | 3.7697 | 1.7769 | 2.5706 | 3.1284 | 1.7830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H6 | 110.627 | C1 | C4 | H8 | 109.401 | |
C1 | C4 | H9 | 109.401 | C1 | C5 | H7 | 110.627 | |
C1 | C5 | H10 | 109.401 | C1 | C5 | H11 | 109.401 | |
Cl2 | C1 | Cl3 | 108.908 | Cl2 | C1 | C4 | 108.686 | |
Cl2 | C1 | C5 | 108.686 | Cl3 | C1 | C4 | 108.686 | |
Cl3 | C1 | C5 | 108.686 | C4 | C1 | C5 | 113.114 | |
H6 | C4 | H8 | 109.001 | H6 | C4 | H9 | 109.001 | |
H7 | C5 | H10 | 109.001 | H7 | C5 | H11 | 109.001 | |
H8 | C4 | H9 | 109.391 | H10 | C5 | H11 | 109.391 |