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 | -1036.658692 |
Energy at 298.15K | |
HF Energy | -1036.063498 |
Nuclear repulsion energy | 296.396182 |
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 | 3279 | 3036 | 8.53 | |||
2 | A1 | 3180 | 2944 | 11.28 | |||
3 | A1 | 1583 | 1466 | 2.61 | |||
4 | A1 | 1525 | 1412 | 6.38 | |||
5 | A1 | 1267 | 1173 | 32.39 | |||
6 | A1 | 994 | 920 | 7.90 | |||
7 | A1 | 605 | 560 | 16.47 | |||
8 | A1 | 388 | 359 | 0.49 | |||
9 | A1 | 276 | 256 | 1.27 | |||
10 | A2 | 3256 | 3014 | 0.00 | |||
11 | A2 | 1572 | 1455 | 0.00 | |||
12 | A2 | 1093 | 1012 | 0.00 | |||
13 | A2 | 303 | 280 | 0.00 | |||
14 | A2 | 291 | 269 | 0.00 | |||
15 | B1 | 3262 | 3020 | 20.24 | |||
16 | B1 | 1593 | 1474 | 7.83 | |||
17 | B1 | 1224 | 1134 | 89.86 | |||
18 | B1 | 744 | 689 | 92.14 | |||
19 | B1 | 384 | 355 | 1.92 | |||
20 | B1 | 327 | 303 | 0.02 | |||
21 | B2 | 3277 | 3034 | 5.56 | |||
22 | B2 | 3175 | 2939 | 5.14 | |||
23 | B2 | 1570 | 1453 | 4.62 | |||
24 | B2 | 1508 | 1396 | 13.77 | |||
25 | B2 | 1295 | 1199 | 4.48 | |||
26 | B2 | 1015 | 940 | 0.25 | |||
27 | B2 | 413 | 382 | 3.53 |
A | B | C |
---|---|---|
0.12312 | 0.08203 | 0.07205 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.332 |
Cl2 | 1.455 | 0.000 | -0.715 |
Cl3 | -1.455 | 0.000 | -0.715 |
C4 | 0.000 | 1.264 | 1.169 |
C5 | 0.000 | -1.264 | 1.169 |
H6 | 0.000 | 2.146 | 0.537 |
H7 | 0.000 | -2.146 | 0.537 |
H8 | -0.886 | 1.281 | 1.800 |
H9 | 0.886 | 1.281 | 1.800 |
H10 | 0.886 | -1.281 | 1.800 |
H11 | -0.886 | -1.281 | 1.800 |
C1 | Cl2 | Cl3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7924 | 1.7924 | 1.5163 | 1.5163 | 2.1560 | 2.1560 | 2.1407 | 2.1407 | 2.1407 | 2.1407 | Cl2 | 1.7924 | 2.9105 | 2.6954 | 2.6954 | 2.8792 | 2.8792 | 3.6673 | 2.8791 | 2.8791 | 3.6673 | Cl3 | 1.7924 | 2.9105 | 2.6954 | 2.6954 | 2.8792 | 2.8792 | 2.8791 | 3.6673 | 3.6673 | 2.8791 | C4 | 1.5163 | 2.6954 | 2.6954 | 2.5277 | 1.0859 | 3.4683 | 1.0881 | 1.0881 | 2.7674 | 2.7674 | C5 | 1.5163 | 2.6954 | 2.6954 | 2.5277 | 3.4683 | 1.0859 | 2.7674 | 2.7674 | 1.0881 | 1.0881 | H6 | 2.1560 | 2.8792 | 2.8792 | 1.0859 | 3.4683 | 4.2925 | 1.7697 | 1.7697 | 3.7586 | 3.7586 | H7 | 2.1560 | 2.8792 | 2.8792 | 3.4683 | 1.0859 | 4.2925 | 3.7586 | 3.7586 | 1.7697 | 1.7697 | H8 | 2.1407 | 3.6673 | 2.8791 | 1.0881 | 2.7674 | 1.7697 | 3.7586 | 1.7728 | 3.1152 | 2.5616 | H9 | 2.1407 | 2.8791 | 3.6673 | 1.0881 | 2.7674 | 1.7697 | 3.7586 | 1.7728 | 2.5616 | 3.1152 | H10 | 2.1407 | 2.8791 | 3.6673 | 2.7674 | 1.0881 | 3.7586 | 1.7697 | 3.1152 | 2.5616 | 1.7728 | H11 | 2.1407 | 3.6673 | 2.8791 | 2.7674 | 1.0881 | 3.7586 | 1.7697 | 2.5616 | 3.1152 | 1.7728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H6 | 110.811 | C1 | C4 | H8 | 109.468 | |
C1 | C4 | H9 | 109.468 | C1 | C5 | H7 | 110.811 | |
C1 | C5 | H10 | 109.468 | C1 | C5 | H11 | 109.468 | |
Cl2 | C1 | Cl3 | 108.563 | Cl2 | C1 | C4 | 108.817 | |
Cl2 | C1 | C5 | 108.817 | Cl3 | C1 | C4 | 108.817 | |
Cl3 | C1 | C5 | 108.817 | C4 | C1 | C5 | 112.925 | |
H6 | C4 | H8 | 108.980 | H6 | C4 | H9 | 108.980 | |
H7 | C5 | H10 | 108.980 | H7 | C5 | H11 | 108.980 | |
H8 | C4 | H9 | 109.107 | H10 | C5 | H11 | 109.107 |
Electronic state