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 | -616.616319 |
Energy at 298.15K | -616.623535 |
HF Energy | -616.333169 |
Nuclear repulsion energy | 212.904450 |
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 | 3249 | 3117 | 9.23 | |||
2 | A | 3174 | 3045 | 4.00 | |||
3 | A | 3159 | 3030 | 8.68 | |||
4 | A | 3148 | 3020 | 13.72 | |||
5 | A | 3132 | 3005 | 17.18 | |||
6 | A | 3115 | 2989 | 0.60 | |||
7 | A | 3057 | 2933 | 13.46 | |||
8 | A | 1702 | 1633 | 2.32 | |||
9 | A | 1507 | 1446 | 2.02 | |||
10 | A | 1500 | 1440 | 8.16 | |||
11 | A | 1470 | 1410 | 8.68 | |||
12 | A | 1420 | 1362 | 5.98 | |||
13 | A | 1343 | 1289 | 1.81 | |||
14 | A | 1325 | 1271 | 1.38 | |||
15 | A | 1265 | 1214 | 20.78 | |||
16 | A | 1204 | 1155 | 11.33 | |||
17 | A | 1116 | 1070 | 2.29 | |||
18 | A | 1050 | 1008 | 32.08 | |||
19 | A | 1031 | 989 | 9.91 | |||
20 | A | 988 | 948 | 6.45 | |||
21 | A | 964 | 925 | 36.79 | |||
22 | A | 879 | 844 | 8.77 | |||
23 | A | 725 | 696 | 35.22 | |||
24 | A | 638 | 612 | 13.57 | |||
25 | A | 459 | 441 | 5.76 | |||
26 | A | 321 | 308 | 1.33 | |||
27 | A | 305 | 293 | 1.39 | |||
28 | A | 284 | 273 | 4.26 | |||
29 | A | 253 | 243 | 0.22 | |||
30 | A | 103 | 99 | 0.14 |
A | B | C |
---|---|---|
0.18880 | 0.09227 | 0.06759 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.188 | -0.775 | 0.426 |
C2 | 1.195 | -0.100 | 0.427 |
H3 | 2.422 | -0.527 | -1.232 |
C4 | 2.325 | -0.486 | -0.155 |
H5 | 0.155 | 0.254 | -1.397 |
C6 | -0.008 | 0.344 | -0.327 |
H7 | -0.676 | 1.807 | 1.109 |
H8 | -1.374 | 2.004 | -0.501 |
H9 | 0.314 | 2.454 | -0.207 |
C10 | -0.471 | 1.740 | 0.043 |
H11 | 1.113 | -0.075 | 1.507 |
Cl12 | -1.376 | -0.831 | 0.022 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | H8 | H9 | C10 | H11 | Cl12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 2.1041 | 1.8431 | 1.0798 | 3.6853 | 3.4696 | 4.6971 | 5.4224 | 4.3695 | 4.4566 | 2.4426 | 4.5823 | C2 | 2.1041 | 2.1063 | 1.3282 | 2.1295 | 1.4883 | 2.7572 | 3.4486 | 2.7756 | 2.5118 | 1.0835 | 2.7036 | H3 | 1.8431 | 2.1063 | 1.0817 | 2.4027 | 2.7351 | 4.5297 | 4.6204 | 3.7923 | 3.8893 | 3.0687 | 4.0104 | C4 | 1.0798 | 1.3282 | 1.0817 | 2.6075 | 2.4828 | 3.9826 | 4.4731 | 3.5630 | 3.5793 | 2.0978 | 3.7212 | H5 | 3.6853 | 2.1295 | 2.4027 | 2.6075 | 1.0861 | 3.0632 | 2.4910 | 2.5066 | 2.1613 | 3.0756 | 2.3527 | C6 | 3.4696 | 1.4883 | 2.7351 | 2.4828 | 1.0861 | 2.1562 | 2.1570 | 2.1384 | 1.5162 | 2.1903 | 1.8361 | H7 | 4.6971 | 2.7572 | 4.5297 | 3.9826 | 3.0632 | 2.1562 | 1.7667 | 1.7692 | 1.0883 | 2.6265 | 2.9376 | H8 | 5.4224 | 3.4486 | 4.6204 | 4.4731 | 2.4910 | 2.1570 | 1.7667 | 1.7720 | 1.0872 | 3.8135 | 2.8826 | H9 | 4.3695 | 2.7756 | 3.7923 | 3.5630 | 2.5066 | 2.1384 | 1.7692 | 1.7720 | 1.0904 | 3.1580 | 3.7012 | C10 | 4.4566 | 2.5118 | 3.8893 | 3.5793 | 2.1613 | 1.5162 | 1.0883 | 1.0872 | 1.0904 | 2.8190 | 2.7250 | H11 | 2.4426 | 1.0835 | 3.0687 | 2.0978 | 3.0756 | 2.1903 | 2.6265 | 3.8135 | 3.1580 | 2.8190 | 2.9951 | Cl12 | 4.5823 | 2.7036 | 4.0104 | 3.7212 | 2.3527 | 1.8361 | 2.9376 | 2.8826 | 3.7012 | 2.7250 | 2.9951 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | C2 | 121.462 | H1 | C4 | H3 | 117.014 | |
C2 | C4 | H3 | 121.523 | C2 | C6 | H5 | 110.648 | |
C2 | C6 | C10 | 113.438 | C2 | C6 | Cl12 | 108.377 | |
C4 | C2 | C6 | 123.547 | C4 | C2 | H11 | 120.551 | |
H5 | C6 | C10 | 111.237 | H5 | C6 | Cl12 | 104.286 | |
C6 | C2 | H11 | 115.892 | C6 | C10 | H7 | 110.686 | |
C6 | C10 | H8 | 110.822 | C6 | C10 | H9 | 109.157 | |
H7 | C10 | H8 | 108.604 | H7 | C10 | H9 | 108.590 | |
H8 | C10 | H9 | 108.934 | C10 | C6 | Cl12 | 108.380 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.132 | |||
2 | C | -0.080 | |||
3 | H | 0.125 | |||
4 | C | -0.294 | |||
5 | H | 0.132 | |||
6 | C | -0.003 | |||
7 | H | 0.105 | |||
8 | H | 0.115 | |||
9 | H | 0.102 | |||
10 | C | -0.269 | |||
11 | H | 0.142 | |||
12 | Cl | -0.208 |
x | y | z | |
---|---|---|---|
x | 11.205 | -0.220 | -0.573 |
y | -0.220 | 8.188 | 0.028 |
z | -0.573 | 0.028 | 7.399 |
<r2> | 174.139 |
---|---|
(<r2>)1/2 | 13.196 |