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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -692.813937 |
Energy at 298.15K | -692.824307 |
HF Energy | -692.813937 |
Nuclear repulsion energy | 291.041997 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3169 | 3012 | 21.20 | |||
2 | A' | 3137 | 2981 | 14.36 | |||
3 | A' | 3085 | 2931 | 14.84 | |||
4 | A' | 3018 | 2868 | 52.90 | |||
5 | A' | 3002 | 2853 | 30.36 | |||
6 | A' | 1565 | 1487 | 1.91 | |||
7 | A' | 1544 | 1468 | 5.78 | |||
8 | A' | 1528 | 1452 | 4.51 | |||
9 | A' | 1519 | 1443 | 3.82 | |||
10 | A' | 1473 | 1400 | 12.97 | |||
11 | A' | 1431 | 1360 | 20.55 | |||
12 | A' | 1404 | 1335 | 24.66 | |||
13 | A' | 1307 | 1242 | 22.42 | |||
14 | A' | 1212 | 1152 | 236.48 | |||
15 | A' | 1176 | 1118 | 22.67 | |||
16 | A' | 1098 | 1043 | 2.96 | |||
17 | A' | 1077 | 1023 | 14.46 | |||
18 | A' | 924 | 878 | 10.69 | |||
19 | A' | 792 | 753 | 45.89 | |||
20 | A' | 484 | 460 | 0.63 | |||
21 | A' | 382 | 363 | 2.71 | |||
22 | A' | 269 | 256 | 3.45 | |||
23 | A' | 123 | 117 | 1.39 | |||
24 | A" | 3203 | 3044 | 6.49 | |||
25 | A" | 3172 | 3014 | 22.59 | |||
26 | A" | 3055 | 2903 | 34.33 | |||
27 | A" | 3036 | 2885 | 66.68 | |||
28 | A" | 1511 | 1436 | 6.58 | |||
29 | A" | 1318 | 1253 | 2.24 | |||
30 | A" | 1315 | 1249 | 0.48 | |||
31 | A" | 1238 | 1176 | 5.35 | |||
32 | A" | 1196 | 1137 | 4.29 | |||
33 | A" | 1085 | 1031 | 2.62 | |||
34 | A" | 831 | 790 | 1.19 | |||
35 | A" | 812 | 772 | 0.38 | |||
36 | A" | 257 | 244 | 0.93 | |||
37 | A" | 156 | 149 | 7.82 | |||
38 | A" | 88 | 84 | 2.14 | |||
39 | A" | 59 | 56 | 0.34 |
A | B | C |
---|---|---|
0.55467 | 0.02908 | 0.02822 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.377 | -0.239 | 0.000 |
Cl2 | -2.643 | 1.003 | 0.000 |
C3 | 0.000 | 0.406 | 0.000 |
C4 | 3.223 | -1.366 | 0.000 |
C5 | 2.289 | -0.168 | 0.000 |
O6 | 0.949 | -0.641 | 0.000 |
H7 | 4.264 | -1.029 | 0.000 |
H8 | -1.502 | -0.864 | 0.887 |
H9 | -1.502 | -0.864 | -0.887 |
H10 | 0.111 | 1.043 | -0.891 |
H11 | 0.111 | 1.043 | 0.891 |
H12 | 3.054 | -1.979 | -0.890 |
H13 | 3.054 | -1.979 | 0.890 |
H14 | 2.465 | 0.453 | 0.892 |
H15 | 2.465 | 0.453 | -0.892 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7737 | 1.5203 | 4.7359 | 3.6665 | 2.3608 | 5.6958 | 1.0921 | 1.0921 | 2.1560 | 2.1560 | 4.8426 | 4.8426 | 4.0046 | 4.0046 | Cl2 | 1.7737 | 2.7094 | 6.3262 | 5.0687 | 3.9505 | 7.1994 | 2.3609 | 2.3609 | 2.8940 | 2.8940 | 6.4914 | 6.4914 | 5.2144 | 5.2144 | C3 | 1.5203 | 2.7094 | 3.6780 | 2.3597 | 1.4130 | 4.4988 | 2.1576 | 2.1576 | 1.1006 | 1.1006 | 3.9756 | 3.9756 | 2.6221 | 2.6221 | C4 | 4.7359 | 6.3262 | 3.6780 | 1.5196 | 2.3864 | 1.0943 | 4.8340 | 4.8340 | 4.0353 | 4.0353 | 1.0934 | 1.0934 | 2.1630 | 2.1630 | C5 | 3.6665 | 5.0687 | 2.3597 | 1.5196 | 1.4206 | 2.1546 | 3.9554 | 3.9554 | 2.6464 | 2.6464 | 2.1582 | 2.1582 | 1.1006 | 1.1006 | O6 | 2.3608 | 3.9505 | 1.4130 | 2.3864 | 1.4206 | 3.3371 | 2.6168 | 2.6168 | 2.0811 | 2.0811 | 2.6479 | 2.6479 | 2.0711 | 2.0711 | H7 | 5.6958 | 7.1994 | 4.4988 | 1.0943 | 2.1546 | 3.3371 | 5.8364 | 5.8364 | 4.7260 | 4.7260 | 1.7772 | 1.7772 | 2.4951 | 2.4951 | H8 | 1.0921 | 2.3609 | 2.1576 | 4.8340 | 3.9554 | 2.6168 | 5.8364 | 1.7734 | 3.0653 | 2.4974 | 5.0158 | 4.6908 | 4.1806 | 4.5431 | H9 | 1.0921 | 2.3609 | 2.1576 | 4.8340 | 3.9554 | 2.6168 | 5.8364 | 1.7734 | 2.4974 | 3.0653 | 4.6908 | 5.0158 | 4.5431 | 4.1806 | H10 | 2.1560 | 2.8940 | 1.1006 | 4.0353 | 2.6464 | 2.0811 | 4.7260 | 3.0653 | 2.4974 | 1.7813 | 4.2184 | 4.5786 | 3.0116 | 2.4276 | H11 | 2.1560 | 2.8940 | 1.1006 | 4.0353 | 2.6464 | 2.0811 | 4.7260 | 2.4974 | 3.0653 | 1.7813 | 4.5786 | 4.2184 | 2.4276 | 3.0116 | H12 | 4.8426 | 6.4914 | 3.9756 | 1.0934 | 2.1582 | 2.6479 | 1.7772 | 5.0158 | 4.6908 | 4.2184 | 4.5786 | 1.7791 | 3.0715 | 2.5023 | H13 | 4.8426 | 6.4914 | 3.9756 | 1.0934 | 2.1582 | 2.6479 | 1.7772 | 4.6908 | 5.0158 | 4.5786 | 4.2184 | 1.7791 | 2.5023 | 3.0715 | H14 | 4.0046 | 5.2144 | 2.6221 | 2.1630 | 1.1006 | 2.0711 | 2.4951 | 4.1806 | 4.5431 | 3.0116 | 2.4276 | 3.0715 | 2.5023 | 1.7832 | H15 | 4.0046 | 5.2144 | 2.6221 | 2.1630 | 1.1006 | 2.0711 | 2.4951 | 4.5431 | 4.1806 | 2.4276 | 3.0116 | 2.5023 | 3.0715 | 1.7832 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 107.126 | C1 | C3 | H10 | 109.659 | |
C1 | C3 | H11 | 109.659 | Cl2 | C1 | C3 | 110.443 | |
Cl2 | C1 | H8 | 108.593 | Cl2 | C1 | H9 | 108.593 | |
C3 | C1 | H8 | 110.292 | C3 | C1 | H9 | 110.292 | |
C3 | O6 | C5 | 112.763 | C4 | C5 | O6 | 108.473 | |
C4 | C5 | H14 | 110.258 | C4 | C5 | H15 | 110.258 | |
C5 | C4 | H7 | 109.968 | C5 | C4 | H12 | 110.309 | |
C5 | C4 | H13 | 110.309 | O6 | C3 | H10 | 111.169 | |
O6 | C3 | H11 | 111.169 | O6 | C5 | H14 | 109.818 | |
O6 | C5 | H15 | 109.818 | H7 | C4 | H12 | 108.656 | |
H7 | C4 | H13 | 108.656 | H8 | C1 | H9 | 108.573 | |
H10 | C3 | H11 | 108.052 | H12 | C4 | H13 | 108.899 | |
H14 | C5 | H15 | 108.213 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.454 | |||
2 | Cl | -0.068 | |||
3 | C | -0.052 | |||
4 | C | -0.536 | |||
5 | C | -0.065 | |||
6 | O | -0.476 | |||
7 | H | 0.175 | |||
8 | H | 0.232 | |||
9 | H | 0.232 | |||
10 | H | 0.167 | |||
11 | H | 0.167 | |||
12 | H | 0.188 | |||
13 | H | 0.188 | |||
14 | H | 0.152 | |||
15 | H | 0.152 |
x | y | z | Total | |
---|---|---|---|---|
2.126 | -0.307 | 0.000 | 2.148 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.539 | -1.406 | 0.000 |
y | -1.406 | 7.860 | 0.000 |
z | 0.000 | 0.000 | 6.873 |
<r2> | 363.202 |
---|---|
(<r2>)1/2 | 19.058 |