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 | -656.978493 |
Energy at 298.15K | -656.990411 |
Nuclear repulsion energy | 281.845227 |
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' | 3035 | 3014 | 33.21 | |||
2 | A' | 3003 | 2983 | 26.62 | |||
3 | A' | 2969 | 2948 | 25.22 | |||
4 | A' | 2963 | 2942 | 36.26 | |||
5 | A' | 2953 | 2932 | 26.42 | |||
6 | A' | 2937 | 2917 | 8.57 | |||
7 | A' | 1461 | 1451 | 9.37 | |||
8 | A' | 1451 | 1441 | 0.29 | |||
9 | A' | 1440 | 1430 | 1.28 | |||
10 | A' | 1435 | 1425 | 0.30 | |||
11 | A' | 1432 | 1422 | 0.27 | |||
12 | A' | 1367 | 1357 | 3.03 | |||
13 | A' | 1346 | 1337 | 0.31 | |||
14 | A' | 1321 | 1312 | 13.34 | |||
15 | A' | 1269 | 1260 | 10.46 | |||
16 | A' | 1208 | 1200 | 7.76 | |||
17 | A' | 1100 | 1092 | 1.52 | |||
18 | A' | 1047 | 1040 | 0.51 | |||
19 | A' | 1030 | 1023 | 8.83 | |||
20 | A' | 995 | 988 | 1.07 | |||
21 | A' | 884 | 878 | 1.18 | |||
22 | A' | 718 | 713 | 44.06 | |||
23 | A' | 437 | 434 | 3.61 | |||
24 | A' | 333 | 331 | 0.63 | |||
25 | A' | 253 | 251 | 1.89 | |||
26 | A' | 116 | 115 | 1.14 | |||
27 | A" | 3058 | 3037 | 16.86 | |||
28 | A" | 3028 | 3007 | 51.18 | |||
29 | A" | 3008 | 2987 | 21.92 | |||
30 | A" | 2986 | 2965 | 14.61 | |||
31 | A" | 2961 | 2940 | 2.15 | |||
32 | A" | 1451 | 1441 | 7.56 | |||
33 | A" | 1290 | 1281 | 0.49 | |||
34 | A" | 1281 | 1272 | 0.32 | |||
35 | A" | 1245 | 1236 | 0.17 | |||
36 | A" | 1181 | 1173 | 0.08 | |||
37 | A" | 1068 | 1060 | 0.75 | |||
38 | A" | 941 | 934 | 0.04 | |||
39 | A" | 817 | 812 | 1.05 | |||
40 | A" | 739 | 734 | 0.14 | |||
41 | A" | 716 | 711 | 5.36 | |||
42 | A" | 245 | 244 | 0.00 | |||
43 | A" | 154 | 153 | 0.34 | |||
44 | A" | 103 | 103 | 0.29 | |||
45 | A" | 73 | 72 | 1.18 |
A | B | C |
---|---|---|
0.49969 | 0.02607 | 0.02537 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.495 | 0.110 | 0.000 |
Cl2 | -2.454 | 1.650 | 0.000 |
C3 | 0.000 | 0.374 | 0.000 |
C4 | 0.807 | -0.929 | 0.000 |
C5 | 2.321 | -0.698 | 0.000 |
C6 | 3.126 | -1.997 | 0.000 |
H7 | 4.208 | -1.801 | 0.000 |
H8 | -1.813 | -0.444 | 0.892 |
H9 | -1.813 | -0.444 | -0.892 |
H10 | 0.261 | 0.978 | -0.883 |
H11 | 0.261 | 0.978 | 0.883 |
H12 | 0.533 | -1.534 | 0.882 |
H13 | 0.533 | -1.534 | -0.882 |
H14 | 2.594 | -0.093 | 0.880 |
H15 | 2.594 | -0.093 | -0.880 |
H16 | 2.898 | -2.607 | 0.887 |
H17 | 2.898 | -2.607 | -0.887 |
C1 | Cl2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8135 | 1.5182 | 2.5262 | 3.9008 | 5.0793 | 6.0145 | 1.0969 | 1.0969 | 2.1486 | 2.1486 | 2.7561 | 2.7561 | 4.1874 | 4.1874 | 5.2411 | 5.2411 | Cl2 | 1.8135 | 2.7654 | 4.1576 | 5.3205 | 6.6660 | 7.5020 | 2.3641 | 2.3641 | 2.9324 | 2.9324 | 4.4539 | 4.4539 | 5.4116 | 5.4116 | 6.8953 | 6.8953 | C3 | 1.5182 | 2.7654 | 1.5332 | 2.5566 | 3.9239 | 4.7366 | 2.1794 | 2.1794 | 1.1012 | 1.1012 | 2.1688 | 2.1688 | 2.7784 | 2.7784 | 4.2511 | 4.2511 | C4 | 2.5262 | 4.1576 | 1.5332 | 1.5313 | 2.5530 | 3.5102 | 2.8100 | 2.8100 | 2.1718 | 2.1718 | 1.1039 | 1.1039 | 2.1601 | 2.1601 | 2.8235 | 2.8235 | C5 | 3.9008 | 5.3205 | 2.5566 | 1.5313 | 1.5288 | 2.1856 | 4.2364 | 4.2364 | 2.7987 | 2.7987 | 2.1618 | 2.1618 | 1.1026 | 1.1026 | 2.1828 | 2.1828 | C6 | 5.0793 | 6.6660 | 3.9239 | 2.5530 | 1.5288 | 1.0988 | 5.2538 | 5.2538 | 4.2242 | 4.2242 | 2.7777 | 2.7777 | 2.1650 | 2.1650 | 1.1003 | 1.1003 | H7 | 6.0145 | 7.5020 | 4.7366 | 3.5102 | 2.1856 | 1.0988 | 6.2355 | 6.2355 | 4.9074 | 4.9074 | 3.7880 | 3.7880 | 2.5100 | 2.5100 | 1.7749 | 1.7749 | H8 | 1.0969 | 2.3641 | 2.1794 | 2.8100 | 4.2364 | 5.2538 | 6.2355 | 1.7842 | 3.0776 | 2.5141 | 2.5870 | 3.1367 | 4.4202 | 4.7623 | 5.1836 | 5.4805 | H9 | 1.0969 | 2.3641 | 2.1794 | 2.8100 | 4.2364 | 5.2538 | 6.2355 | 1.7842 | 2.5141 | 3.0776 | 3.1367 | 2.5870 | 4.7623 | 4.4202 | 5.4805 | 5.1836 | H10 | 2.1486 | 2.9324 | 1.1012 | 2.1718 | 2.7987 | 4.2242 | 4.9074 | 3.0776 | 2.5141 | 1.7658 | 3.0824 | 2.5273 | 3.1141 | 2.5668 | 4.7897 | 4.4506 | H11 | 2.1486 | 2.9324 | 1.1012 | 2.1718 | 2.7987 | 4.2242 | 4.9074 | 2.5141 | 3.0776 | 1.7658 | 2.5273 | 3.0824 | 2.5668 | 3.1141 | 4.4506 | 4.7897 | H12 | 2.7561 | 4.4539 | 2.1688 | 1.1039 | 2.1618 | 2.7777 | 3.7880 | 2.5870 | 3.1367 | 3.0824 | 2.5273 | 1.7634 | 2.5148 | 3.0707 | 2.5967 | 3.1419 | H13 | 2.7561 | 4.4539 | 2.1688 | 1.1039 | 2.1618 | 2.7777 | 3.7880 | 3.1367 | 2.5870 | 2.5273 | 3.0824 | 1.7634 | 3.0707 | 2.5148 | 3.1419 | 2.5967 | H14 | 4.1874 | 5.4116 | 2.7784 | 2.1601 | 1.1026 | 2.1650 | 2.5100 | 4.4202 | 4.7623 | 3.1141 | 2.5668 | 2.5148 | 3.0707 | 1.7608 | 2.5327 | 3.0885 | H15 | 4.1874 | 5.4116 | 2.7784 | 2.1601 | 1.1026 | 2.1650 | 2.5100 | 4.7623 | 4.4202 | 2.5668 | 3.1141 | 3.0707 | 2.5148 | 1.7608 | 3.0885 | 2.5327 | H16 | 5.2411 | 6.8953 | 4.2511 | 2.8235 | 2.1828 | 1.1003 | 1.7749 | 5.1836 | 5.4805 | 4.7897 | 4.4506 | 2.5967 | 3.1419 | 2.5327 | 3.0885 | 1.7743 | H17 | 5.2411 | 6.8953 | 4.2511 | 2.8235 | 2.1828 | 1.1003 | 1.7749 | 5.4805 | 5.1836 | 4.4506 | 4.7897 | 3.1419 | 2.5967 | 3.0885 | 2.5327 | 1.7743 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 111.765 | C1 | C3 | H10 | 109.186 | |
C1 | C3 | H11 | 109.186 | Cl2 | C1 | C3 | 111.894 | |
Cl2 | C1 | H8 | 105.998 | Cl2 | C1 | H9 | 105.998 | |
C3 | C1 | H8 | 111.887 | C3 | C1 | H9 | 111.887 | |
C3 | C4 | C5 | 113.079 | C3 | C4 | H12 | 109.584 | |
C3 | C4 | H13 | 109.584 | C4 | C3 | H10 | 109.979 | |
C4 | C3 | H11 | 109.979 | C4 | C5 | C6 | 113.085 | |
C4 | C5 | H14 | 109.110 | C4 | C5 | H15 | 109.110 | |
C5 | C4 | H12 | 109.169 | C5 | C4 | H13 | 109.169 | |
C5 | C6 | H7 | 111.512 | C5 | C6 | H16 | 111.203 | |
C5 | C6 | H17 | 111.203 | C6 | C5 | H14 | 109.658 | |
C6 | C5 | H15 | 109.658 | H7 | C6 | H16 | 107.629 | |
H7 | C6 | H17 | 107.629 | H8 | C1 | H9 | 108.830 | |
H10 | C3 | H11 | 106.604 | H12 | C4 | H13 | 106.010 | |
H14 | C5 | H15 | 105.969 | H16 | C6 | H17 | 107.470 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.108 | |||
2 | Cl | -0.179 | |||
3 | C | -0.144 | |||
4 | C | -0.143 | |||
5 | C | -0.144 | |||
6 | C | -0.294 | |||
7 | H | 0.098 | |||
8 | H | 0.113 | |||
9 | H | 0.113 | |||
10 | H | 0.094 | |||
11 | H | 0.094 | |||
12 | H | 0.076 | |||
13 | H | 0.076 | |||
14 | H | 0.082 | |||
15 | H | 0.082 | |||
16 | H | 0.091 | |||
17 | H | 0.091 |
x | y | z | Total | |
---|---|---|---|---|
1.539 | -1.698 | 0.000 | 2.292 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.408 | -2.381 | 0.000 |
y | -2.381 | 11.771 | 0.000 |
z | 0.000 | 0.000 | 9.240 |
<r2> | 407.244 |
---|---|
(<r2>)1/2 | 20.180 |