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 | -691.133176 |
Energy at 298.15K | -691.143858 |
Nuclear repulsion energy | 291.591525 |
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' | 3262 | 2964 | 22.37 | |||
2 | A' | 3237 | 2940 | 47.80 | |||
3 | A' | 3172 | 2882 | 23.63 | |||
4 | A' | 3155 | 2866 | 59.04 | |||
5 | A' | 3131 | 2845 | 34.72 | |||
6 | A' | 1663 | 1511 | 1.90 | |||
7 | A' | 1646 | 1496 | 4.34 | |||
8 | A' | 1622 | 1474 | 8.19 | |||
9 | A' | 1618 | 1470 | 2.61 | |||
10 | A' | 1589 | 1444 | 10.14 | |||
11 | A' | 1544 | 1403 | 40.50 | |||
12 | A' | 1515 | 1376 | 16.29 | |||
13 | A' | 1406 | 1277 | 42.56 | |||
14 | A' | 1285 | 1168 | 303.43 | |||
15 | A' | 1258 | 1142 | 30.77 | |||
16 | A' | 1151 | 1046 | 1.12 | |||
17 | A' | 1126 | 1023 | 16.55 | |||
18 | A' | 978 | 888 | 16.91 | |||
19 | A' | 806 | 732 | 77.81 | |||
20 | A' | 512 | 465 | 0.69 | |||
21 | A' | 403 | 366 | 2.92 | |||
22 | A' | 284 | 258 | 3.52 | |||
23 | A' | 132 | 120 | 1.65 | |||
24 | A" | 3328 | 3023 | 12.85 | |||
25 | A" | 3246 | 2949 | 53.75 | |||
26 | A" | 3189 | 2898 | 55.27 | |||
27 | A" | 3159 | 2870 | 51.44 | |||
28 | A" | 1599 | 1452 | 5.32 | |||
29 | A" | 1421 | 1291 | 6.74 | |||
30 | A" | 1412 | 1283 | 0.12 | |||
31 | A" | 1329 | 1207 | 6.08 | |||
32 | A" | 1285 | 1167 | 4.56 | |||
33 | A" | 1159 | 1053 | 4.25 | |||
34 | A" | 885 | 804 | 0.03 | |||
35 | A" | 862 | 783 | 0.08 | |||
36 | A" | 275 | 250 | 1.57 | |||
37 | A" | 169 | 153 | 10.81 | |||
38 | A" | 88 | 80 | 1.96 | |||
39 | A" | 65 | 59 | 0.43 |
A | B | C |
---|---|---|
0.56038 | 0.02906 | 0.02821 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.338 | -0.289 | 0.000 |
Cl2 | -2.680 | 0.907 | 0.000 |
C3 | 0.000 | 0.420 | 0.000 |
C4 | 3.236 | -1.281 | 0.000 |
C5 | 2.293 | -0.097 | 0.000 |
O6 | 0.976 | -0.571 | 0.000 |
H7 | 4.268 | -0.943 | 0.000 |
H8 | -1.455 | -0.897 | 0.882 |
H9 | -1.455 | -0.897 | -0.882 |
H10 | 0.086 | 1.054 | -0.881 |
H11 | 0.086 | 1.054 | 0.881 |
H12 | 3.073 | -1.895 | -0.880 |
H13 | 3.073 | -1.895 | 0.880 |
H14 | 2.462 | 0.525 | 0.879 |
H15 | 2.462 | 0.525 | -0.879 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7970 | 1.5145 | 4.6809 | 3.6368 | 2.3314 | 5.6443 | 1.0780 | 1.0780 | 2.1464 | 2.1464 | 4.7762 | 4.7762 | 3.9844 | 3.9844 | Cl2 | 1.7970 | 2.7235 | 6.3075 | 5.0732 | 3.9430 | 7.1895 | 2.3527 | 2.3527 | 2.9061 | 2.9061 | 6.4587 | 6.4587 | 5.2298 | 5.2298 | C3 | 1.5145 | 2.7235 | 3.6560 | 2.3508 | 1.3910 | 4.4801 | 2.1517 | 2.1517 | 1.0883 | 1.0883 | 3.9464 | 3.9464 | 2.6160 | 2.6160 | C4 | 4.6809 | 6.3075 | 3.6560 | 1.5140 | 2.3692 | 1.0859 | 4.7883 | 4.7883 | 4.0188 | 4.0188 | 1.0847 | 1.0847 | 2.1531 | 2.1531 | C5 | 3.6368 | 5.0732 | 2.3508 | 1.5140 | 1.4004 | 2.1481 | 3.9328 | 3.9328 | 2.6403 | 2.6403 | 2.1480 | 2.1480 | 1.0899 | 1.0899 | O6 | 2.3314 | 3.9430 | 1.3910 | 2.3692 | 1.4004 | 3.3129 | 2.6060 | 2.6060 | 2.0513 | 2.0513 | 2.6311 | 2.6311 | 2.0452 | 2.0452 | H7 | 5.6443 | 7.1895 | 4.4801 | 1.0859 | 2.1481 | 3.3129 | 5.7902 | 5.7902 | 4.7168 | 4.7168 | 1.7630 | 1.7630 | 2.4879 | 2.4879 | H8 | 1.0780 | 2.3527 | 2.1517 | 4.7883 | 3.9328 | 2.6060 | 5.7902 | 1.7643 | 3.0476 | 2.4860 | 4.9594 | 4.6360 | 4.1666 | 4.5236 | H9 | 1.0780 | 2.3527 | 2.1517 | 4.7883 | 3.9328 | 2.6060 | 5.7902 | 1.7643 | 2.4860 | 3.0476 | 4.6360 | 4.9594 | 4.5236 | 4.1666 | H10 | 2.1464 | 2.9061 | 1.0883 | 4.0188 | 2.6403 | 2.0513 | 4.7168 | 3.0476 | 2.4860 | 1.7613 | 4.1969 | 4.5511 | 3.0033 | 2.4337 | H11 | 2.1464 | 2.9061 | 1.0883 | 4.0188 | 2.6403 | 2.0513 | 4.7168 | 2.4860 | 3.0476 | 1.7613 | 4.5511 | 4.1969 | 2.4337 | 3.0033 | H12 | 4.7762 | 6.4587 | 3.9464 | 1.0847 | 2.1480 | 2.6311 | 1.7630 | 4.9594 | 4.6360 | 4.1969 | 4.5511 | 1.7591 | 3.0532 | 2.4958 | H13 | 4.7762 | 6.4587 | 3.9464 | 1.0847 | 2.1480 | 2.6311 | 1.7630 | 4.6360 | 4.9594 | 4.5511 | 4.1969 | 1.7591 | 2.4958 | 3.0532 | H14 | 3.9844 | 5.2298 | 2.6160 | 2.1531 | 1.0899 | 2.0452 | 2.4879 | 4.1666 | 4.5236 | 3.0033 | 2.4337 | 3.0532 | 2.4958 | 1.7584 | H15 | 3.9844 | 5.2298 | 2.6160 | 2.1531 | 1.0899 | 2.0452 | 2.4879 | 4.5236 | 4.1666 | 2.4337 | 3.0033 | 2.4958 | 3.0532 | 1.7584 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.642 | C1 | C3 | H10 | 110.020 | |
C1 | C3 | H11 | 110.020 | Cl2 | C1 | C3 | 110.365 | |
Cl2 | C1 | H8 | 107.177 | Cl2 | C1 | H9 | 107.177 | |
C3 | C1 | H8 | 111.068 | C3 | C1 | H9 | 111.068 | |
C3 | O6 | C5 | 114.739 | C4 | C5 | O6 | 108.703 | |
C4 | C5 | H14 | 110.502 | C4 | C5 | H15 | 110.502 | |
C5 | C4 | H7 | 110.340 | C5 | C4 | H12 | 110.413 | |
C5 | C4 | H13 | 110.413 | O6 | C3 | H10 | 111.070 | |
O6 | C3 | H11 | 111.070 | O6 | C5 | H14 | 109.791 | |
O6 | C5 | H15 | 109.791 | H7 | C4 | H12 | 108.623 | |
H7 | C4 | H13 | 108.623 | H8 | C1 | H9 | 109.837 | |
H10 | C3 | H11 | 108.027 | H12 | C4 | H13 | 108.369 | |
H14 | C5 | H15 | 107.545 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.218 | |||
2 | Cl | -0.164 | |||
3 | C | 0.124 | |||
4 | C | -0.251 | |||
5 | C | 0.086 | |||
6 | O | -0.487 | |||
7 | H | 0.087 | |||
8 | H | 0.154 | |||
9 | H | 0.154 | |||
10 | H | 0.089 | |||
11 | H | 0.089 | |||
12 | H | 0.098 | |||
13 | H | 0.098 | |||
14 | H | 0.070 | |||
15 | H | 0.070 |
x | y | z | Total | |
---|---|---|---|---|
2.448 | -0.254 | 0.000 | 2.461 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.563 | -1.494 | 0.000 |
y | -1.494 | 8.036 | 0.000 |
z | 0.000 | 0.000 | 6.817 |
<r2> | 364.022 |
---|---|
(<r2>)1/2 | 19.079 |