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 | -693.138523 |
Energy at 298.15K | -693.148615 |
Nuclear repulsion energy | 286.938581 |
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' | 3043 | 3026 | 24.81 | |||
2 | A' | 3020 | 3003 | 14.38 | |||
3 | A' | 2973 | 2957 | 17.83 | |||
4 | A' | 2892 | 2876 | 56.41 | |||
5 | A' | 2872 | 2857 | 34.39 | |||
6 | A' | 1497 | 1488 | 1.50 | |||
7 | A' | 1477 | 1469 | 4.00 | |||
8 | A' | 1462 | 1454 | 3.97 | |||
9 | A' | 1449 | 1441 | 0.96 | |||
10 | A' | 1402 | 1395 | 10.69 | |||
11 | A' | 1366 | 1359 | 2.46 | |||
12 | A' | 1341 | 1334 | 34.63 | |||
13 | A' | 1233 | 1226 | 28.70 | |||
14 | A' | 1115 | 1109 | 37.36 | |||
15 | A' | 1079 | 1073 | 217.06 | |||
16 | A' | 1029 | 1023 | 1.56 | |||
17 | A' | 992 | 986 | 12.42 | |||
18 | A' | 863 | 858 | 16.19 | |||
19 | A' | 715 | 711 | 44.23 | |||
20 | A' | 461 | 458 | 0.28 | |||
21 | A' | 362 | 360 | 2.02 | |||
22 | A' | 254 | 252 | 2.88 | |||
23 | A' | 117 | 117 | 1.19 | |||
24 | A" | 3081 | 3064 | 8.51 | |||
25 | A" | 3045 | 3028 | 27.36 | |||
26 | A" | 2918 | 2902 | 36.59 | |||
27 | A" | 2896 | 2880 | 66.22 | |||
28 | A" | 1447 | 1439 | 3.79 | |||
29 | A" | 1256 | 1249 | 2.14 | |||
30 | A" | 1254 | 1247 | 0.12 | |||
31 | A" | 1179 | 1172 | 6.03 | |||
32 | A" | 1144 | 1138 | 1.89 | |||
33 | A" | 1019 | 1014 | 1.65 | |||
34 | A" | 802 | 798 | 0.52 | |||
35 | A" | 780 | 776 | 0.32 | |||
36 | A" | 236 | 235 | 0.65 | |||
37 | A" | 140 | 139 | 5.66 | |||
38 | A" | 82 | 82 | 2.12 | |||
39 | A" | 53 | 53 | 0.43 |
A | B | C |
---|---|---|
0.54171 | 0.02821 | 0.02737 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.364 | -0.284 | 0.000 |
Cl2 | -2.707 | 0.956 | 0.000 |
C3 | 0.000 | 0.413 | 0.000 |
C4 | 3.281 | -1.311 | 0.000 |
C5 | 2.322 | -0.119 | 0.000 |
O6 | 0.980 | -0.622 | 0.000 |
H7 | 4.324 | -0.960 | 0.000 |
H8 | -1.497 | -0.901 | 0.896 |
H9 | -1.497 | -0.901 | -0.896 |
H10 | 0.097 | 1.062 | -0.894 |
H11 | 0.097 | 1.062 | 0.894 |
H12 | 3.122 | -1.936 | -0.892 |
H13 | 3.122 | -1.936 | 0.892 |
H14 | 2.489 | 0.520 | 0.893 |
H15 | 2.489 | 0.520 | -0.893 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8274 | 1.5318 | 4.7574 | 3.6901 | 2.3681 | 5.7286 | 1.0967 | 1.0967 | 2.1781 | 2.1781 | 4.8636 | 4.8636 | 4.0361 | 4.0361 | Cl2 | 1.8274 | 2.7609 | 6.4028 | 5.1430 | 4.0101 | 7.2877 | 2.3911 | 2.3911 | 2.9449 | 2.9449 | 6.5680 | 6.5680 | 5.2903 | 5.2903 | C3 | 1.5318 | 2.7609 | 3.7064 | 2.3826 | 1.4250 | 4.5370 | 2.1846 | 2.1846 | 1.1091 | 1.1091 | 4.0077 | 4.0077 | 2.6465 | 2.6465 | C4 | 4.7574 | 6.4028 | 3.7064 | 1.5294 | 2.4023 | 1.1009 | 4.8785 | 4.8785 | 4.0705 | 4.0705 | 1.1004 | 1.1004 | 2.1853 | 2.1853 | C5 | 3.6901 | 5.1430 | 2.3826 | 1.5294 | 1.4335 | 2.1713 | 4.0002 | 4.0002 | 2.6736 | 2.6736 | 2.1759 | 2.1759 | 1.1105 | 1.1105 | O6 | 2.3681 | 4.0101 | 1.4250 | 2.4023 | 1.4335 | 3.3617 | 2.6486 | 2.6486 | 2.1008 | 2.1008 | 2.6671 | 2.6671 | 2.0924 | 2.0924 | H7 | 5.7286 | 7.2877 | 4.5370 | 1.1009 | 2.1713 | 3.3617 | 5.8901 | 5.8901 | 4.7706 | 4.7706 | 1.7867 | 1.7867 | 2.5207 | 2.5207 | H8 | 1.0967 | 2.3911 | 2.1846 | 4.8785 | 4.0002 | 2.6486 | 5.8901 | 1.7927 | 3.0985 | 2.5286 | 5.0602 | 4.7337 | 4.2318 | 4.5945 | H9 | 1.0967 | 2.3911 | 2.1846 | 4.8785 | 4.0002 | 2.6486 | 5.8901 | 1.7927 | 2.5286 | 3.0985 | 4.7337 | 5.0602 | 4.5945 | 4.2318 | H10 | 2.1781 | 2.9449 | 1.1091 | 4.0705 | 2.6736 | 2.1008 | 4.7706 | 3.0985 | 2.5286 | 1.7889 | 4.2589 | 4.6184 | 3.0350 | 2.4530 | H11 | 2.1781 | 2.9449 | 1.1091 | 4.0705 | 2.6736 | 2.1008 | 4.7706 | 2.5286 | 3.0985 | 1.7889 | 4.6184 | 4.2589 | 2.4530 | 3.0350 | H12 | 4.8636 | 6.5680 | 4.0077 | 1.1004 | 2.1759 | 2.6671 | 1.7867 | 5.0602 | 4.7337 | 4.2589 | 4.6184 | 1.7840 | 3.1008 | 2.5357 | H13 | 4.8636 | 6.5680 | 4.0077 | 1.1004 | 2.1759 | 2.6671 | 1.7867 | 4.7337 | 5.0602 | 4.6184 | 4.2589 | 1.7840 | 2.5357 | 3.1008 | H14 | 4.0361 | 5.2903 | 2.6465 | 2.1853 | 1.1105 | 2.0924 | 2.5207 | 4.2318 | 4.5945 | 3.0350 | 2.4530 | 3.1008 | 2.5357 | 1.7854 | H15 | 4.0361 | 5.2903 | 2.6465 | 2.1853 | 1.1105 | 2.0924 | 2.5207 | 4.5945 | 4.2318 | 2.4530 | 3.0350 | 2.5357 | 3.1008 | 1.7854 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.378 | C1 | C3 | H10 | 110.101 | |
C1 | C3 | H11 | 110.101 | Cl2 | C1 | C3 | 110.240 | |
Cl2 | C1 | H8 | 107.046 | Cl2 | C1 | H9 | 107.046 | |
C3 | C1 | H8 | 111.349 | C3 | C1 | H9 | 111.349 | |
C3 | O6 | C5 | 112.919 | C4 | C5 | O6 | 108.303 | |
C4 | C5 | H14 | 110.747 | C4 | C5 | H15 | 110.747 | |
C5 | C4 | H7 | 110.212 | C5 | C4 | H12 | 110.604 | |
C5 | C4 | H13 | 110.604 | O6 | C3 | H10 | 111.389 | |
O6 | C3 | H11 | 111.389 | O6 | C5 | H14 | 110.022 | |
O6 | C5 | H15 | 110.022 | H7 | C4 | H12 | 108.520 | |
H7 | C4 | H13 | 108.520 | H8 | C1 | H9 | 109.627 | |
H10 | C3 | H11 | 107.506 | H12 | C4 | H13 | 108.312 | |
H14 | C5 | H15 | 107.005 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.156 | |||
2 | Cl | -0.188 | |||
3 | C | -0.033 | |||
4 | C | -0.345 | |||
5 | C | -0.024 | |||
6 | O | -0.196 | |||
7 | H | 0.103 | |||
8 | H | 0.140 | |||
9 | H | 0.140 | |||
10 | H | 0.090 | |||
11 | H | 0.090 | |||
12 | H | 0.114 | |||
13 | H | 0.114 | |||
14 | H | 0.076 | |||
15 | H | 0.076 |
x | y | z | Total | |
---|---|---|---|---|
2.077 | -0.434 | 0.000 | 2.122 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.142 | -1.585 | 0.000 |
y | -1.585 | 8.705 | 0.000 |
z | 0.000 | 0.000 | 7.622 |
<r2> | 373.562 |
---|---|
(<r2>)1/2 | 19.328 |