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 | -996.599505 |
Energy at 298.15K | -996.601639 |
HF Energy | -995.844617 |
Nuclear repulsion energy | 190.598292 |
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 | 3236 | 3047 | 2.48 | |||
2 | A1 | 1708 | 1608 | 48.08 | |||
3 | A1 | 1438 | 1354 | 0.07 | |||
4 | A1 | 627 | 591 | 13.25 | |||
5 | A1 | 305 | 288 | 0.10 | |||
6 | A2 | 723 | 681 | 0.00 | |||
7 | B1 | 931 | 877 | 40.01 | |||
8 | B1 | 479 | 451 | 2.50 | |||
9 | B2 | 3338 | 3143 | 0.33 | |||
10 | B2 | 1142 | 1076 | 91.96 | |||
11 | B2 | 841 | 792 | 65.90 | |||
12 | B2 | 381 | 359 | 0.66 |
A | B | C |
---|---|---|
0.25077 | 0.11364 | 0.07820 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.721 |
C2 | 0.000 | 0.000 | 0.399 |
H3 | 0.000 | 0.934 | 2.251 |
H4 | 0.000 | -0.934 | 2.251 |
Cl5 | 0.000 | 1.464 | -0.506 |
Cl6 | 0.000 | -1.464 | -0.506 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3219 | 1.0743 | 1.0743 | 2.6651 | 2.6651 | C2 | 1.3219 | 2.0746 | 2.0746 | 1.7211 | 1.7211 | H3 | 1.0743 | 2.0746 | 1.8683 | 2.8080 | 3.6544 | H4 | 1.0743 | 2.0746 | 1.8683 | 3.6544 | 2.8080 | Cl5 | 2.6651 | 1.7211 | 2.8080 | 3.6544 | 2.9277 | Cl6 | 2.6651 | 1.7211 | 3.6544 | 2.8080 | 2.9277 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.733 | C1 | C2 | Cl6 | 121.733 | |
C2 | C1 | H3 | 119.588 | C2 | C1 | H4 | 119.588 | |
H3 | C1 | H4 | 120.823 | Cl5 | C2 | Cl6 | 116.534 |