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 | -1037.999606 |
Energy at 298.15K | |
HF Energy | -1037.724115 |
Nuclear repulsion energy | 294.007436 |
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 | 3174 | 3029 | 7.41 | 72.04 | 0.72 | 0.84 |
2 | A1 | 3077 | 2936 | 12.42 | 278.29 | 0.00 | 0.01 |
3 | A1 | 1507 | 1438 | 3.17 | 12.95 | 0.71 | 0.83 |
4 | A1 | 1449 | 1383 | 4.82 | 0.72 | 0.14 | 0.24 |
5 | A1 | 1202 | 1147 | 36.45 | 2.45 | 0.30 | 0.46 |
6 | A1 | 935 | 892 | 11.07 | 7.20 | 0.74 | 0.85 |
7 | A1 | 564 | 538 | 16.69 | 14.42 | 0.04 | 0.08 |
8 | A1 | 368 | 351 | 0.78 | 2.58 | 0.41 | 0.58 |
9 | A1 | 256 | 244 | 0.98 | 4.21 | 0.61 | 0.76 |
10 | A2 | 3148 | 3004 | 0.00 | 12.47 | 0.75 | 0.86 |
11 | A2 | 1494 | 1425 | 0.00 | 13.93 | 0.75 | 0.86 |
12 | A2 | 1044 | 996 | 0.00 | 1.78 | 0.75 | 0.86 |
13 | A2 | 287 | 274 | 0.00 | 1.44 | 0.75 | 0.86 |
14 | A2 | 273 | 261 | 0.00 | 0.07 | 0.75 | 0.86 |
15 | B1 | 3154 | 3009 | 19.70 | 121.50 | 0.75 | 0.86 |
16 | B1 | 1515 | 1445 | 5.88 | 0.09 | 0.75 | 0.86 |
17 | B1 | 1158 | 1105 | 79.33 | 3.04 | 0.75 | 0.86 |
18 | B1 | 660 | 630 | 97.60 | 15.77 | 0.75 | 0.86 |
19 | B1 | 365 | 349 | 3.31 | 2.16 | 0.75 | 0.86 |
20 | B1 | 314 | 300 | 0.00 | 0.03 | 0.75 | 0.86 |
21 | B2 | 3172 | 3027 | 5.19 | 35.86 | 0.75 | 0.86 |
22 | B2 | 3072 | 2931 | 4.18 | 1.83 | 0.75 | 0.86 |
23 | B2 | 1491 | 1423 | 3.65 | 0.03 | 0.75 | 0.86 |
24 | B2 | 1429 | 1364 | 13.23 | 0.95 | 0.75 | 0.86 |
25 | B2 | 1229 | 1173 | 7.92 | 0.79 | 0.75 | 0.86 |
26 | B2 | 968 | 924 | 0.04 | 1.22 | 0.75 | 0.86 |
27 | B2 | 392 | 374 | 3.37 | 1.35 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.12206 | 0.08027 | 0.07055 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.347 |
Cl2 | 1.475 | 0.000 | -0.719 |
Cl3 | -1.475 | 0.000 | -0.719 |
C4 | 0.000 | 1.268 | 1.173 |
C5 | 0.000 | -1.268 | 1.173 |
H6 | 0.000 | 2.147 | 0.535 |
H7 | 0.000 | -2.147 | 0.535 |
H8 | -0.888 | 1.289 | 1.804 |
H9 | 0.888 | 1.289 | 1.804 |
H10 | 0.888 | -1.289 | 1.804 |
H11 | -0.888 | -1.289 | 1.804 |
C1 | Cl2 | Cl3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8200 | 1.8200 | 1.5138 | 1.5138 | 2.1557 | 2.1557 | 2.1389 | 2.1389 | 2.1389 | 2.1389 | Cl2 | 1.8200 | 2.9509 | 2.7141 | 2.7141 | 2.8916 | 2.8916 | 3.6897 | 2.8938 | 2.8938 | 3.6897 | Cl3 | 1.8200 | 2.9509 | 2.7141 | 2.7141 | 2.8916 | 2.8916 | 2.8938 | 3.6897 | 3.6897 | 2.8938 | C4 | 1.5138 | 2.7141 | 2.7141 | 2.5362 | 1.0866 | 3.4747 | 1.0893 | 1.0893 | 2.7797 | 2.7797 | C5 | 1.5138 | 2.7141 | 2.7141 | 2.5362 | 3.4747 | 1.0866 | 2.7797 | 2.7797 | 1.0893 | 1.0893 | H6 | 2.1557 | 2.8916 | 2.8916 | 1.0866 | 3.4747 | 4.2949 | 1.7707 | 1.7707 | 3.7696 | 3.7696 | H7 | 2.1557 | 2.8916 | 2.8916 | 3.4747 | 1.0866 | 4.2949 | 3.7696 | 3.7696 | 1.7707 | 1.7707 | H8 | 2.1389 | 3.6897 | 2.8938 | 1.0893 | 2.7797 | 1.7707 | 3.7696 | 1.7757 | 3.1309 | 2.5786 | H9 | 2.1389 | 2.8938 | 3.6897 | 1.0893 | 2.7797 | 1.7707 | 3.7696 | 1.7757 | 2.5786 | 3.1309 | H10 | 2.1389 | 2.8938 | 3.6897 | 2.7797 | 1.0893 | 3.7696 | 1.7707 | 3.1309 | 2.5786 | 1.7757 | H11 | 2.1389 | 3.6897 | 2.8938 | 2.7797 | 1.0893 | 3.7696 | 1.7707 | 2.5786 | 3.1309 | 1.7757 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H6 | 110.921 | C1 | C4 | H8 | 109.423 | |
C1 | C4 | H9 | 109.423 | C1 | C5 | H7 | 110.921 | |
C1 | C5 | H10 | 109.423 | C1 | C5 | H11 | 109.423 | |
Cl2 | C1 | Cl3 | 108.320 | Cl2 | C1 | C4 | 108.650 | |
Cl2 | C1 | C5 | 108.650 | Cl3 | C1 | C4 | 108.650 | |
Cl3 | C1 | C5 | 108.650 | C4 | C1 | C5 | 113.793 | |
H6 | C4 | H8 | 108.930 | H6 | C4 | H9 | 108.930 | |
H7 | C5 | H10 | 108.930 | H7 | C5 | H11 | 108.930 | |
H8 | C4 | H9 | 109.187 | H10 | C5 | H11 | 109.187 |