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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1077.758048 |
Energy at 298.15K | -1077.767095 |
HF Energy | -1077.758048 |
Nuclear repulsion energy | 347.504846 |
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 | 3166 | 3056 | 4.32 | |||
2 | A | 3128 | 3020 | 17.58 | |||
3 | A | 3107 | 2999 | 27.72 | |||
4 | A | 3098 | 2991 | 13.13 | |||
5 | A | 3090 | 2983 | 1.50 | |||
6 | A | 3079 | 2973 | 0.65 | |||
7 | A | 3042 | 2937 | 21.93 | |||
8 | A | 3035 | 2930 | 2.91 | |||
9 | A | 1502 | 1450 | 3.58 | |||
10 | A | 1500 | 1448 | 5.29 | |||
11 | A | 1492 | 1440 | 8.97 | |||
12 | A | 1481 | 1430 | 0.84 | |||
13 | A | 1422 | 1373 | 5.54 | |||
14 | A | 1399 | 1351 | 11.21 | |||
15 | A | 1350 | 1304 | 7.51 | |||
16 | A | 1330 | 1284 | 9.61 | |||
17 | A | 1286 | 1241 | 12.11 | |||
18 | A | 1277 | 1233 | 32.36 | |||
19 | A | 1179 | 1139 | 8.11 | |||
20 | A | 1126 | 1087 | 9.67 | |||
21 | A | 1115 | 1077 | 1.24 | |||
22 | A | 1063 | 1027 | 2.80 | |||
23 | A | 1022 | 987 | 14.13 | |||
24 | A | 963 | 930 | 2.36 | |||
25 | A | 914 | 882 | 7.56 | |||
26 | A | 790 | 763 | 7.50 | |||
27 | A | 732 | 707 | 39.45 | |||
28 | A | 603 | 583 | 34.02 | |||
29 | A | 440 | 425 | 3.13 | |||
30 | A | 405 | 391 | 6.90 | |||
31 | A | 337 | 325 | 4.20 | |||
32 | A | 250 | 242 | 0.34 | |||
33 | A | 240 | 232 | 0.25 | |||
34 | A | 152 | 147 | 2.33 | |||
35 | A | 115 | 111 | 1.38 | |||
36 | A | 74 | 72 | 3.51 |
A | B | C |
---|---|---|
0.14605 | 0.03112 | 0.02674 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.177 | 1.529 | -0.106 |
H2 | -2.214 | 1.546 | -1.196 |
H3 | -3.189 | 1.375 | 0.270 |
H4 | -1.819 | 2.498 | 0.246 |
C5 | -1.233 | 0.423 | 0.377 |
H6 | -1.235 | 0.417 | 1.468 |
Cl7 | -1.889 | -1.182 | -0.136 |
C8 | 0.210 | 0.647 | -0.120 |
H9 | 0.514 | 1.645 | 0.201 |
H10 | 0.221 | 0.626 | -1.210 |
C11 | 1.238 | -0.355 | 0.424 |
H12 | 1.257 | -0.328 | 1.513 |
H13 | 0.999 | -1.365 | 0.107 |
Cl14 | 2.903 | 0.013 | -0.149 |
C1 | H2 | H3 | H4 | C5 | H6 | Cl7 | C8 | H9 | H10 | C11 | H12 | H13 | Cl14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0904 | 1.0903 | 1.0919 | 1.5327 | 2.1455 | 2.7265 | 2.5449 | 2.7115 | 2.7907 | 3.9366 | 4.2263 | 4.3020 | 5.3024 | H2 | 1.0904 | 1.7689 | 1.7730 | 2.1671 | 3.0541 | 2.9442 | 2.7999 | 3.0665 | 2.6029 | 4.2605 | 4.7844 | 4.5264 | 5.4435 | H3 | 1.0903 | 1.7689 | 1.7715 | 2.1780 | 2.4844 | 2.8970 | 3.4975 | 3.7136 | 3.7924 | 4.7557 | 4.9201 | 5.0071 | 6.2569 | H4 | 1.0919 | 1.7730 | 1.7715 | 2.1610 | 2.4831 | 3.7008 | 2.7714 | 2.4853 | 3.1295 | 4.1859 | 4.3649 | 4.7839 | 5.3516 | C5 | 1.5327 | 2.1671 | 2.1780 | 2.1610 | 1.0910 | 1.8077 | 1.5422 | 2.1396 | 2.1623 | 2.5913 | 2.8378 | 2.8721 | 4.1899 | H6 | 2.1455 | 3.0541 | 2.4844 | 2.4831 | 1.0910 | 2.3575 | 2.1582 | 2.4838 | 3.0553 | 2.7929 | 2.6005 | 3.1646 | 4.4608 | Cl7 | 2.7265 | 2.9442 | 2.8970 | 3.7008 | 1.8077 | 2.3575 | 2.7836 | 3.7255 | 2.9791 | 3.2831 | 3.6531 | 2.9040 | 4.9392 | C8 | 2.5449 | 2.7999 | 3.4975 | 2.7714 | 1.5422 | 2.1582 | 2.7836 | 1.0918 | 1.0911 | 1.5350 | 2.1703 | 2.1723 | 2.7675 | H9 | 2.7115 | 3.0665 | 3.7136 | 2.4853 | 2.1396 | 2.4838 | 3.7255 | 1.0918 | 1.7654 | 2.1381 | 2.4823 | 3.0496 | 2.9145 | H10 | 2.7907 | 2.6029 | 3.7924 | 3.1295 | 2.1623 | 3.0553 | 2.9791 | 1.0911 | 1.7654 | 2.1603 | 3.0654 | 2.5103 | 2.9491 | C11 | 3.9366 | 4.2605 | 4.7557 | 4.1859 | 2.5913 | 2.7929 | 3.2831 | 1.5350 | 2.1381 | 2.1603 | 1.0894 | 1.0852 | 1.7987 | H12 | 4.2263 | 4.7844 | 4.9201 | 4.3649 | 2.8378 | 2.6005 | 3.6531 | 2.1703 | 2.4823 | 3.0654 | 1.0894 | 1.7659 | 2.3639 | H13 | 4.3020 | 4.5264 | 5.0071 | 4.7839 | 2.8721 | 3.1646 | 2.9040 | 2.1723 | 3.0496 | 2.5103 | 1.0852 | 1.7659 | 2.3643 | Cl14 | 5.3024 | 5.4435 | 6.2569 | 5.3516 | 4.1899 | 4.4608 | 4.9392 | 2.7675 | 2.9145 | 2.9491 | 1.7987 | 2.3639 | 2.3643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 108.546 | C1 | C5 | Cl7 | 109.139 | |
C1 | C5 | C8 | 111.715 | H2 | C1 | H3 | 108.422 | |
H2 | C1 | H4 | 108.681 | H2 | C1 | C5 | 110.273 | |
H3 | C1 | H4 | 108.549 | H3 | C1 | C5 | 111.149 | |
H4 | C1 | C5 | 109.708 | C5 | C8 | H9 | 107.410 | |
C5 | C8 | H10 | 109.204 | C5 | C8 | C11 | 114.728 | |
H6 | C5 | Cl7 | 106.191 | H6 | C5 | C8 | 108.888 | |
Cl7 | C5 | C8 | 112.153 | C8 | C11 | H12 | 110.424 | |
C8 | C11 | H13 | 110.837 | C8 | C11 | Cl14 | 111.990 | |
H9 | C8 | H10 | 107.954 | H9 | C8 | C11 | 107.780 | |
H10 | C8 | C11 | 109.536 | H12 | C11 | H13 | 108.592 | |
H12 | C11 | Cl14 | 107.309 | H13 | C11 | Cl14 | 107.541 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.333 | |||
2 | H | 0.131 | |||
3 | H | 0.147 | |||
4 | H | 0.118 | |||
5 | C | -0.098 | |||
6 | H | 0.163 | |||
7 | Cl | -0.156 | |||
8 | C | -0.231 | |||
9 | H | 0.128 | |||
10 | H | 0.141 | |||
11 | C | -0.184 | |||
12 | H | 0.148 | |||
13 | H | 0.166 | |||
14 | Cl | -0.139 |
x | y | z | Total | |
---|---|---|---|---|
-1.398 | 1.791 | 1.065 | 2.509 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.602 | 0.346 | -0.256 |
y | 0.346 | 10.392 | 0.150 |
z | -0.256 | 0.150 | 8.309 |
<r2> | 372.475 |
---|---|
(<r2>)1/2 | 19.300 |