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 | -690.570901 |
Energy at 298.15K | -690.576038 |
HF Energy | -689.611647 |
Nuclear repulsion energy | 315.742450 |
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 | 3292 | 3076 | 3.99 | |||
2 | A1 | 3282 | 3067 | 10.19 | |||
3 | A1 | 3262 | 3048 | 0.14 | |||
4 | A1 | 1668 | 1559 | 21.93 | |||
5 | A1 | 1543 | 1442 | 39.91 | |||
6 | A1 | 1226 | 1145 | 0.00 | |||
7 | A1 | 1144 | 1069 | 37.28 | |||
8 | A1 | 1062 | 993 | 10.85 | |||
9 | A1 | 1020 | 953 | 7.66 | |||
10 | A1 | 726 | 678 | 18.64 | |||
11 | A1 | 426 | 398 | 2.27 | |||
12 | A2 | 922 | 862 | 0.00 | |||
13 | A2 | 838 | 783 | 0.00 | |||
14 | A2 | 403 | 377 | 0.00 | |||
15 | B1 | 921 | 861 | 0.04 | |||
16 | B1 | 877 | 820 | 0.78 | |||
17 | B1 | 739 | 691 | 73.81 | |||
18 | B1 | 510 | 476 | 0.02 | |||
19 | B1 | 462 | 432 | 4.89 | |||
20 | B1 | 189 | 176 | 0.07 | |||
21 | B2 | 3289 | 3073 | 7.53 | |||
22 | B2 | 3271 | 3056 | 6.60 | |||
23 | B2 | 1665 | 1556 | 2.49 | |||
24 | B2 | 1507 | 1408 | 5.56 | |||
25 | B2 | 1466 | 1370 | 0.17 | |||
26 | B2 | 1354 | 1265 | 0.23 | |||
27 | B2 | 1210 | 1131 | 0.12 | |||
28 | B2 | 1121 | 1047 | 3.22 | |||
29 | B2 | 627 | 586 | 0.20 | |||
30 | B2 | 302 | 282 | 0.13 |
A | B | C |
---|---|---|
0.18998 | 0.05245 | 0.04110 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 2.250 |
C2 | 0.000 | 0.000 | 0.511 |
C3 | 0.000 | 1.213 | -0.174 |
C4 | 0.000 | -1.213 | -0.174 |
C5 | 0.000 | 1.206 | -1.568 |
C6 | 0.000 | -1.206 | -1.568 |
C7 | 0.000 | 0.000 | -2.268 |
H8 | 0.000 | 2.143 | 0.377 |
H9 | 0.000 | -2.143 | 0.377 |
H10 | 0.000 | 2.145 | -2.103 |
H11 | 0.000 | -2.145 | -2.103 |
H12 | 0.000 | 0.000 | -3.349 |
Cl1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Cl1 | 1.7392 | 2.7106 | 2.7106 | 4.0036 | 4.0036 | 4.5181 | 2.8457 | 2.8457 | 4.8529 | 4.8529 | 5.5992 | C2 | 1.7392 | 1.3931 | 1.3931 | 2.4029 | 2.4029 | 2.7789 | 2.1467 | 2.1467 | 3.3815 | 3.3815 | 3.8600 | C3 | 2.7106 | 1.3931 | 2.4263 | 1.3937 | 2.7916 | 2.4201 | 1.0805 | 3.4006 | 2.1424 | 3.8730 | 3.3990 | C4 | 2.7106 | 1.3931 | 2.4263 | 2.7916 | 1.3937 | 2.4201 | 3.4006 | 1.0805 | 3.8730 | 2.1424 | 3.3990 | C5 | 4.0036 | 2.4029 | 1.3937 | 2.7916 | 2.4112 | 1.3943 | 2.1587 | 3.8720 | 1.0815 | 3.3935 | 2.1510 | C6 | 4.0036 | 2.4029 | 2.7916 | 1.3937 | 2.4112 | 1.3943 | 3.8720 | 2.1587 | 3.3935 | 1.0815 | 2.1510 | C7 | 4.5181 | 2.7789 | 2.4201 | 2.4201 | 1.3943 | 1.3943 | 3.4040 | 3.4040 | 2.1517 | 2.1517 | 1.0811 | H8 | 2.8457 | 2.1467 | 1.0805 | 3.4006 | 2.1587 | 3.8720 | 3.4040 | 4.2850 | 2.4800 | 4.9534 | 4.2983 | H9 | 2.8457 | 2.1467 | 3.4006 | 1.0805 | 3.8720 | 2.1587 | 3.4040 | 4.2850 | 4.9534 | 2.4800 | 4.2983 | H10 | 4.8529 | 3.3815 | 2.1424 | 3.8730 | 1.0815 | 3.3935 | 2.1517 | 2.4800 | 4.9534 | 4.2908 | 2.4811 | H11 | 4.8529 | 3.3815 | 3.8730 | 2.1424 | 3.3935 | 1.0815 | 2.1517 | 4.9534 | 2.4800 | 4.2908 | 2.4811 | H12 | 5.5992 | 3.8600 | 3.3990 | 3.3990 | 2.1510 | 2.1510 | 1.0811 | 4.2983 | 4.2983 | 2.4811 | 2.4811 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | C3 | 119.447 | Cl1 | C2 | C4 | 119.447 | |
C2 | C3 | C5 | 119.138 | C2 | C3 | H8 | 119.886 | |
C2 | C4 | C6 | 119.138 | C2 | C4 | H9 | 119.886 | |
C3 | C2 | C4 | 121.106 | C3 | C5 | C7 | 120.461 | |
C3 | C5 | H10 | 119.352 | C4 | C6 | C7 | 120.461 | |
C4 | C6 | H11 | 119.352 | C5 | C3 | H8 | 120.976 | |
C5 | C7 | C6 | 119.695 | C5 | C7 | H12 | 120.153 | |
C6 | C4 | H9 | 120.976 | C6 | C7 | H12 | 120.153 | |
C7 | C5 | H10 | 120.186 | C7 | C6 | H11 | 120.186 |
Electronic state