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 | -1036.992389 |
Energy at 298.15K | |
HF Energy | -1036.134865 |
Nuclear repulsion energy | 296.452850 |
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 | 3205 | 3036 | 7.02 | 68.63 | 0.75 | 0.86 |
2 | A1 | 3096 | 2932 | 9.59 | 219.49 | 0.00 | 0.01 |
3 | A1 | 1527 | 1446 | 4.04 | 14.29 | 0.74 | 0.85 |
4 | A1 | 1464 | 1387 | 9.28 | 0.52 | 0.52 | 0.68 |
5 | A1 | 1223 | 1158 | 35.57 | 1.80 | 0.41 | 0.58 |
6 | A1 | 970 | 919 | 6.01 | 6.16 | 0.75 | 0.86 |
7 | A1 | 592 | 561 | 12.52 | 11.22 | 0.04 | 0.08 |
8 | A1 | 380 | 360 | 0.69 | 2.28 | 0.53 | 0.69 |
9 | A1 | 273 | 259 | 0.70 | 4.34 | 0.64 | 0.78 |
10 | A2 | 3187 | 3018 | 0.00 | 11.60 | 0.75 | 0.86 |
11 | A2 | 1512 | 1432 | 0.00 | 17.54 | 0.75 | 0.86 |
12 | A2 | 1055 | 999 | 0.00 | 1.76 | 0.75 | 0.86 |
13 | A2 | 303 | 287 | 0.00 | 0.80 | 0.75 | 0.86 |
14 | A2 | 294 | 278 | 0.00 | 0.73 | 0.75 | 0.86 |
15 | B1 | 3192 | 3023 | 16.54 | 123.47 | 0.75 | 0.86 |
16 | B1 | 1536 | 1455 | 7.90 | 0.00 | 0.75 | 0.86 |
17 | B1 | 1180 | 1118 | 87.30 | 3.69 | 0.75 | 0.86 |
18 | B1 | 724 | 686 | 80.69 | 13.47 | 0.75 | 0.86 |
19 | B1 | 377 | 357 | 1.95 | 1.46 | 0.75 | 0.86 |
20 | B1 | 338 | 320 | 0.02 | 0.01 | 0.75 | 0.86 |
21 | B2 | 3203 | 3034 | 3.62 | 38.18 | 0.75 | 0.86 |
22 | B2 | 3092 | 2929 | 4.10 | 0.24 | 0.75 | 0.86 |
23 | B2 | 1510 | 1430 | 5.08 | 0.00 | 0.75 | 0.86 |
24 | B2 | 1445 | 1369 | 22.15 | 1.29 | 0.75 | 0.86 |
25 | B2 | 1255 | 1189 | 5.29 | 0.66 | 0.75 | 0.86 |
26 | B2 | 984 | 932 | 0.23 | 1.70 | 0.75 | 0.86 |
27 | B2 | 401 | 379 | 2.31 | 0.81 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.12369 | 0.08176 | 0.07216 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.332 |
Cl2 | 1.457 | 0.000 | -0.711 |
Cl3 | -1.457 | 0.000 | -0.711 |
C4 | 0.000 | 1.266 | 1.163 |
C5 | 0.000 | -1.266 | 1.163 |
H6 | 0.000 | 2.147 | 0.522 |
H7 | 0.000 | -2.147 | 0.522 |
H8 | -0.890 | 1.288 | 1.794 |
H9 | 0.890 | 1.288 | 1.794 |
H10 | 0.890 | -1.288 | 1.794 |
H11 | -0.890 | -1.288 | 1.794 |
C1 | Cl2 | Cl3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7921 | 1.7921 | 1.5143 | 1.5143 | 2.1554 | 2.1554 | 2.1427 | 2.1427 | 2.1427 | 2.1427 | Cl2 | 1.7921 | 2.9149 | 2.6905 | 2.6905 | 2.8731 | 2.8731 | 3.6673 | 2.8736 | 2.8736 | 3.6673 | Cl3 | 1.7921 | 2.9149 | 2.6905 | 2.6905 | 2.8731 | 2.8731 | 2.8736 | 3.6673 | 3.6673 | 2.8736 | C4 | 1.5143 | 2.6905 | 2.6905 | 2.5313 | 1.0897 | 3.4723 | 1.0917 | 1.0917 | 2.7773 | 2.7773 | C5 | 1.5143 | 2.6905 | 2.6905 | 2.5313 | 3.4723 | 1.0897 | 2.7773 | 2.7773 | 1.0917 | 1.0917 | H6 | 2.1554 | 2.8731 | 2.8731 | 1.0897 | 3.4723 | 4.2940 | 1.7744 | 1.7744 | 3.7698 | 3.7698 | H7 | 2.1554 | 2.8731 | 2.8731 | 3.4723 | 1.0897 | 4.2940 | 3.7698 | 3.7698 | 1.7744 | 1.7744 | H8 | 2.1427 | 3.6673 | 2.8736 | 1.0917 | 2.7773 | 1.7744 | 3.7698 | 1.7810 | 3.1320 | 2.5763 | H9 | 2.1427 | 2.8736 | 3.6673 | 1.0917 | 2.7773 | 1.7744 | 3.7698 | 1.7810 | 2.5763 | 3.1320 | H10 | 2.1427 | 2.8736 | 3.6673 | 2.7773 | 1.0917 | 3.7698 | 1.7744 | 3.1320 | 2.5763 | 1.7810 | H11 | 2.1427 | 3.6673 | 2.8736 | 2.7773 | 1.0917 | 3.7698 | 1.7744 | 2.5763 | 3.1320 | 1.7810 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H6 | 110.677 | C1 | C4 | H8 | 109.551 | |
C1 | C4 | H9 | 109.551 | C1 | C5 | H7 | 110.677 | |
C1 | C5 | H10 | 109.551 | C1 | C5 | H11 | 109.551 | |
Cl2 | C1 | Cl3 | 108.829 | Cl2 | C1 | C4 | 108.631 | |
Cl2 | C1 | C5 | 108.631 | Cl3 | C1 | C4 | 108.631 | |
Cl3 | C1 | C5 | 108.631 | C4 | C1 | C5 | 113.402 | |
H6 | C4 | H8 | 108.865 | H6 | C4 | H9 | 108.865 | |
H7 | C5 | H10 | 108.865 | H7 | C5 | H11 | 108.865 | |
H8 | C4 | H9 | 109.306 | H10 | C5 | H11 | 109.306 |
Electronic state