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 | -693.196087 |
Energy at 298.15K | -693.206413 |
Nuclear repulsion energy | 290.500121 |
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' | 3127 | 3010 | 30.11 | |||
2 | A' | 3108 | 2992 | 19.42 | |||
3 | A' | 3050 | 2937 | 20.22 | |||
4 | A' | 2993 | 2881 | 64.03 | |||
5 | A' | 2976 | 2865 | 34.26 | |||
6 | A' | 1546 | 1488 | 3.91 | |||
7 | A' | 1528 | 1471 | 4.14 | |||
8 | A' | 1513 | 1457 | 5.12 | |||
9 | A' | 1501 | 1445 | 3.47 | |||
10 | A' | 1460 | 1405 | 10.52 | |||
11 | A' | 1416 | 1363 | 23.58 | |||
12 | A' | 1394 | 1342 | 14.96 | |||
13 | A' | 1303 | 1254 | 23.28 | |||
14 | A' | 1176 | 1132 | 194.79 | |||
15 | A' | 1159 | 1116 | 79.80 | |||
16 | A' | 1085 | 1045 | 1.94 | |||
17 | A' | 1055 | 1015 | 17.59 | |||
18 | A' | 911 | 877 | 14.45 | |||
19 | A' | 769 | 740 | 49.59 | |||
20 | A' | 479 | 461 | 0.56 | |||
21 | A' | 377 | 363 | 2.55 | |||
22 | A' | 265 | 255 | 3.20 | |||
23 | A' | 122 | 117 | 1.49 | |||
24 | A" | 3172 | 3054 | 10.68 | |||
25 | A" | 3130 | 3013 | 33.26 | |||
26 | A" | 3027 | 2914 | 39.45 | |||
27 | A" | 3006 | 2894 | 69.62 | |||
28 | A" | 1495 | 1439 | 8.67 | |||
29 | A" | 1316 | 1266 | 3.97 | |||
30 | A" | 1311 | 1262 | 0.50 | |||
31 | A" | 1231 | 1186 | 3.60 | |||
32 | A" | 1187 | 1143 | 5.32 | |||
33 | A" | 1077 | 1037 | 4.49 | |||
34 | A" | 827 | 796 | 0.99 | |||
35 | A" | 808 | 778 | 0.42 | |||
36 | A" | 255 | 245 | 0.98 | |||
37 | A" | 152 | 146 | 8.03 | |||
38 | A" | 82 | 79 | 2.01 | |||
39 | A" | 57 | 55 | 0.47 |
A | B | C |
---|---|---|
0.55522 | 0.02893 | 0.02808 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.353 | -0.273 | 0.000 |
Cl2 | -2.669 | 0.950 | 0.000 |
C3 | 0.000 | 0.407 | 0.000 |
C4 | 3.239 | -1.302 | 0.000 |
C5 | 2.291 | -0.125 | 0.000 |
O6 | 0.964 | -0.616 | 0.000 |
H7 | 4.278 | -0.960 | 0.000 |
H8 | -1.479 | -0.889 | 0.889 |
H9 | -1.479 | -0.889 | -0.889 |
H10 | 0.102 | 1.048 | -0.888 |
H11 | 0.102 | 1.048 | 0.888 |
H12 | 3.081 | -1.923 | -0.885 |
H13 | 3.081 | -1.923 | 0.885 |
H14 | 2.455 | 0.508 | 0.886 |
H15 | 2.455 | 0.508 | -0.886 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7966 | 1.5140 | 4.7060 | 3.6471 | 2.3425 | 5.6723 | 1.0890 | 1.0890 | 2.1562 | 2.1562 | 4.8130 | 4.8130 | 3.9866 | 3.9866 | Cl2 | 1.7966 | 2.7236 | 6.3227 | 5.0751 | 3.9565 | 7.2042 | 2.3642 | 2.3642 | 2.9110 | 2.9110 | 6.4883 | 6.4883 | 5.2183 | 5.2183 | C3 | 1.5140 | 2.7236 | 3.6622 | 2.3519 | 1.4058 | 4.4905 | 2.1583 | 2.1583 | 1.1003 | 1.1003 | 3.9626 | 3.9626 | 2.6117 | 2.6117 | C4 | 4.7060 | 6.3227 | 3.6622 | 1.5115 | 2.3759 | 1.0934 | 4.8191 | 4.8191 | 4.0194 | 4.0194 | 1.0927 | 1.0927 | 2.1628 | 2.1628 | C5 | 3.6471 | 5.0751 | 2.3519 | 1.5115 | 1.4149 | 2.1548 | 3.9485 | 3.9485 | 2.6379 | 2.6379 | 2.1542 | 2.1542 | 1.1013 | 1.1013 | O6 | 2.3425 | 3.9565 | 1.4058 | 2.3759 | 1.4149 | 3.3310 | 2.6145 | 2.6145 | 2.0743 | 2.0743 | 2.6402 | 2.6402 | 2.0666 | 2.0666 | H7 | 5.6723 | 7.2042 | 4.4905 | 1.0934 | 2.1548 | 3.3310 | 5.8255 | 5.8255 | 4.7179 | 4.7179 | 1.7729 | 1.7729 | 2.5027 | 2.5027 | H8 | 1.0890 | 2.3642 | 2.1583 | 4.8191 | 3.9485 | 2.6145 | 5.8255 | 1.7773 | 3.0676 | 2.5005 | 5.0009 | 4.6759 | 4.1748 | 4.5365 | H9 | 1.0890 | 2.3642 | 2.1583 | 4.8191 | 3.9485 | 2.6145 | 5.8255 | 1.7773 | 2.5005 | 3.0676 | 4.6759 | 5.0009 | 4.5365 | 4.1748 | H10 | 2.1562 | 2.9110 | 1.1003 | 4.0194 | 2.6379 | 2.0743 | 4.7179 | 3.0676 | 2.5005 | 1.7768 | 4.2074 | 4.5659 | 2.9964 | 2.4141 | H11 | 2.1562 | 2.9110 | 1.1003 | 4.0194 | 2.6379 | 2.0743 | 4.7179 | 2.5005 | 3.0676 | 1.7768 | 4.5659 | 4.2074 | 2.4141 | 2.9964 | H12 | 4.8130 | 6.4883 | 3.9626 | 1.0927 | 2.1542 | 2.6402 | 1.7729 | 5.0009 | 4.6759 | 4.2074 | 4.5659 | 1.7700 | 3.0725 | 2.5105 | H13 | 4.8130 | 6.4883 | 3.9626 | 1.0927 | 2.1542 | 2.6402 | 1.7729 | 4.6759 | 5.0009 | 4.5659 | 4.2074 | 1.7700 | 2.5105 | 3.0725 | H14 | 3.9866 | 5.2183 | 2.6117 | 2.1628 | 1.1013 | 2.0666 | 2.5027 | 4.1748 | 4.5365 | 2.9964 | 2.4141 | 3.0725 | 2.5105 | 1.7729 | H15 | 3.9866 | 5.2183 | 2.6117 | 2.1628 | 1.1013 | 2.0666 | 2.5027 | 4.5365 | 4.1748 | 2.4141 | 2.9964 | 2.5105 | 3.0725 | 1.7729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.642 | C1 | C3 | H10 | 110.120 | |
C1 | C3 | H11 | 110.120 | Cl2 | C1 | C3 | 110.422 | |
Cl2 | C1 | H8 | 107.488 | Cl2 | C1 | H9 | 107.488 | |
C3 | C1 | H8 | 110.968 | C3 | C1 | H9 | 110.968 | |
C3 | O6 | C5 | 112.983 | C4 | C5 | O6 | 108.517 | |
C4 | C5 | H14 | 110.760 | C4 | C5 | H15 | 110.760 | |
C5 | C4 | H7 | 110.600 | C5 | C4 | H12 | 110.599 | |
C5 | C4 | H13 | 110.599 | O6 | C3 | H10 | 111.145 | |
O6 | C3 | H11 | 111.145 | O6 | C5 | H14 | 109.801 | |
O6 | C5 | H15 | 109.801 | H7 | C4 | H12 | 108.390 | |
H7 | C4 | H13 | 108.390 | H8 | C1 | H9 | 109.380 | |
H10 | C3 | H11 | 107.689 | H12 | C4 | H13 | 108.179 | |
H14 | C5 | H15 | 107.196 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.530 | |||
2 | Cl | -0.093 | |||
3 | C | -0.202 | |||
4 | C | -0.669 | |||
5 | C | -0.216 | |||
6 | O | -0.342 | |||
7 | H | 0.220 | |||
8 | H | 0.276 | |||
9 | H | 0.276 | |||
10 | H | 0.214 | |||
11 | H | 0.214 | |||
12 | H | 0.229 | |||
13 | H | 0.229 | |||
14 | H | 0.197 | |||
15 | H | 0.197 |
x | y | z | Total | |
---|---|---|---|---|
2.214 | -0.279 | 0.000 | 2.232 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 365.366 |
---|---|
(<r2>)1/2 | 19.115 |