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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -609.471631 |
Energy at 298.15K | -609.481518 |
Nuclear repulsion energy | 238.929753 |
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 | 3757 | 3067 | 0.01 | |||
2 | A | 3575 | 2919 | 0.61 | |||
3 | A | 1829 | 1493 | 2.77 | |||
4 | A | 1737 | 1419 | 0.01 | |||
5 | A | 1447 | 1182 | 90.66 | |||
6 | A | 995 | 813 | 11.63 | |||
7 | A | 719 | 587 | 21.06 | |||
8 | A | 405 | 330 | 1.40 | |||
9 | A | 3765 | 3075 | 0.00 | |||
10 | A | 1807 | 1475 | 0.00 | |||
11 | A | 1162 | 949 | 0.00 | |||
12 | A | 235 | 192 | 0.00 | |||
13 | A | 3768 | 3076 | 0.00 | |||
13 | A | 3768 | 3076 | 0.00 | |||
14 | A | 3754 | 3065 | 0.01 | |||
14 | A | 3754 | 3065 | 0.01 | |||
15 | A | 3574 | 2918 | 0.12 | |||
15 | A | 3574 | 2918 | 0.12 | |||
16 | A | 1819 | 1486 | 1.80 | |||
16 | A | 1819 | 1486 | 1.80 | |||
17 | A | 1813 | 1481 | 0.32 | |||
17 | A | 1813 | 1481 | 0.32 | |||
18 | A | 1719 | 1403 | 0.30 | |||
18 | A | 1719 | 1403 | 0.30 | |||
19 | A | 1508 | 1232 | 15.94 | |||
19 | A | 1508 | 1232 | 15.94 | |||
20 | A | 1239 | 1012 | 0.14 | |||
20 | A | 1239 | 1012 | 0.14 | |||
21 | A | 1121 | 916 | 1.01 | |||
21 | A | 1121 | 916 | 1.01 | |||
22 | A | 440 | 359 | 1.35 | |||
22 | A | 440 | 359 | 1.35 | |||
23 | A | 321 | 262 | 1.80 | |||
23 | A | 321 | 262 | 1.80 | |||
24 | A | 278 | 227 | 0.02 | |||
24 | A | 278 | 227 | 0.02 |
A | B | C |
---|---|---|
0.14806 | 0.09826 | 0.09826 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.353 |
Cl2 | 0.000 | 0.000 | 1.491 |
C3 | 0.000 | 1.475 | -0.821 |
C4 | 1.277 | -0.737 | -0.821 |
C5 | -1.277 | -0.737 | -0.821 |
H6 | 0.000 | 1.508 | -1.907 |
H7 | 1.306 | -0.754 | -1.907 |
H8 | -1.306 | -0.754 | -1.907 |
H9 | 0.883 | 1.990 | -0.456 |
H10 | -0.883 | 1.990 | -0.456 |
H11 | 1.282 | -1.760 | -0.456 |
H12 | 2.165 | -0.231 | -0.456 |
H13 | -2.165 | -0.231 | -0.456 |
H14 | -1.282 | -1.760 | -0.456 |
C1 | Cl2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8433 | 1.5473 | 1.5473 | 1.5473 | 2.1651 | 2.1651 | 2.1651 | 2.1798 | 2.1798 | 2.1798 | 2.1798 | 2.1798 | 2.1798 | Cl2 | 1.8433 | 2.7417 | 2.7417 | 2.7417 | 3.7168 | 3.7168 | 3.7168 | 2.9205 | 2.9205 | 2.9205 | 2.9205 | 2.9205 | 2.9205 | C3 | 1.5473 | 2.7417 | 2.5546 | 2.5546 | 1.0866 | 2.8021 | 2.8021 | 1.0853 | 1.0853 | 3.4985 | 2.7803 | 2.7803 | 3.4985 | C4 | 1.5473 | 2.7417 | 2.5546 | 2.5546 | 2.8021 | 1.0866 | 2.8021 | 2.7803 | 3.4985 | 1.0853 | 1.0853 | 3.4985 | 2.7803 | C5 | 1.5473 | 2.7417 | 2.5546 | 2.5546 | 2.8021 | 2.8021 | 1.0866 | 3.4985 | 2.7803 | 2.7803 | 3.4985 | 1.0853 | 1.0853 | H6 | 2.1651 | 3.7168 | 1.0866 | 2.8021 | 2.8021 | 2.6112 | 2.6112 | 1.7656 | 1.7656 | 3.7979 | 3.1328 | 3.1328 | 3.7979 | H7 | 2.1651 | 3.7168 | 2.8021 | 1.0866 | 2.8021 | 2.6112 | 2.6112 | 3.1328 | 3.7979 | 1.7656 | 1.7656 | 3.7979 | 3.1328 | H8 | 2.1651 | 3.7168 | 2.8021 | 2.8021 | 1.0866 | 2.6112 | 2.6112 | 3.7979 | 3.1328 | 3.1328 | 3.7979 | 1.7656 | 1.7656 | H9 | 2.1798 | 2.9205 | 1.0853 | 2.7803 | 3.4985 | 1.7656 | 3.1328 | 3.7979 | 1.7654 | 3.7712 | 2.5647 | 3.7712 | 4.3301 | H10 | 2.1798 | 2.9205 | 1.0853 | 3.4985 | 2.7803 | 1.7656 | 3.7979 | 3.1328 | 1.7654 | 4.3301 | 3.7712 | 2.5647 | 3.7712 | H11 | 2.1798 | 2.9205 | 3.4985 | 1.0853 | 2.7803 | 3.7979 | 1.7656 | 3.1328 | 3.7712 | 4.3301 | 1.7654 | 3.7712 | 2.5647 | H12 | 2.1798 | 2.9205 | 2.7803 | 1.0853 | 3.4985 | 3.1328 | 1.7656 | 3.7979 | 2.5647 | 3.7712 | 1.7654 | 4.3301 | 3.7712 | H13 | 2.1798 | 2.9205 | 2.7803 | 3.4985 | 1.0853 | 3.1328 | 3.7979 | 1.7656 | 3.7712 | 2.5647 | 3.7712 | 4.3301 | 1.7654 | H14 | 2.1798 | 2.9205 | 3.4985 | 2.7803 | 1.0853 | 3.7979 | 3.1328 | 1.7656 | 4.3301 | 3.7712 | 2.5647 | 3.7712 | 1.7654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H6 | 109.322 | C1 | C3 | H9 | 110.554 | |
C1 | C3 | H10 | 110.554 | C1 | C4 | H7 | 109.322 | |
C1 | C4 | H11 | 110.554 | C1 | C4 | H12 | 110.554 | |
C1 | C5 | H8 | 109.322 | C1 | C5 | H13 | 110.554 | |
C1 | C5 | H14 | 110.554 | Cl2 | C1 | C3 | 107.599 | |
Cl2 | C1 | C4 | 107.599 | Cl2 | C1 | C5 | 107.599 | |
C3 | C1 | C4 | 111.277 | C3 | C1 | C5 | 111.277 | |
C4 | C1 | C5 | 111.277 | H6 | C3 | H9 | 108.763 | |
H6 | C3 | H10 | 108.763 | H7 | C4 | H11 | 108.763 | |
H7 | C4 | H12 | 108.763 | H8 | C5 | H13 | 108.763 | |
H8 | C5 | H14 | 108.763 | H9 | C3 | H10 | 108.842 | |
H11 | C4 | H12 | 108.842 | H13 | C5 | H14 | 108.842 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.109 | |||
2 | Cl | -0.228 | |||
3 | C | -0.178 | |||
4 | C | -0.178 | |||
5 | C | -0.178 | |||
6 | H | 0.068 | |||
7 | H | 0.068 | |||
8 | H | 0.068 | |||
9 | H | 0.075 | |||
10 | H | 0.075 | |||
11 | H | 0.075 | |||
12 | H | 0.075 | |||
13 | H | 0.075 | |||
14 | H | 0.075 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.785 | 2.785 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.301 | 0.000 | 0.000 |
y | 0.000 | 3.301 | 0.000 |
z | 0.000 | 0.000 | 4.863 |
<r2> | 160.836 |
---|---|
(<r2>)1/2 | 12.682 |