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 | -618.017152 |
Energy at 298.15K | -618.026818 |
Nuclear repulsion energy | 235.650434 |
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 | 3139 | 3017 | 55.25 | |||
2 | A | 3047 | 2929 | 40.51 | |||
3 | A | 1535 | 1475 | 19.18 | |||
4 | A | 1454 | 1398 | 4.04 | |||
5 | A | 1195 | 1149 | 92.41 | |||
6 | A | 803 | 772 | 8.53 | |||
7 | A | 516 | 496 | 32.97 | |||
8 | A | 356 | 342 | 11.02 | |||
9 | A | 3157 | 3035 | 0.00 | |||
10 | A | 1490 | 1433 | 0.00 | |||
11 | A | 992 | 954 | 0.00 | |||
12 | A | 208 | 200 | 0.00 | |||
13 | A | 3165 | 3042 | 39.96 | |||
13 | A | 3165 | 3042 | 39.98 | |||
14 | A | 3130 | 3009 | 9.66 | |||
14 | A | 3130 | 3009 | 9.67 | |||
15 | A | 3039 | 2921 | 14.37 | |||
15 | A | 3039 | 2921 | 14.37 | |||
16 | A | 1515 | 1457 | 11.19 | |||
16 | A | 1515 | 1457 | 11.19 | |||
17 | A | 1508 | 1450 | 0.99 | |||
17 | A | 1508 | 1450 | 0.99 | |||
18 | A | 1431 | 1376 | 25.64 | |||
18 | A | 1431 | 1376 | 25.64 | |||
19 | A | 1290 | 1240 | 19.66 | |||
19 | A | 1290 | 1240 | 19.66 | |||
20 | A | 1060 | 1019 | 0.23 | |||
20 | A | 1060 | 1019 | 0.23 | |||
21 | A | 949 | 912 | 0.63 | |||
21 | A | 949 | 912 | 0.63 | |||
22 | A | 399 | 384 | 0.25 | |||
22 | A | 399 | 384 | 0.25 | |||
23 | A | 285 | 274 | 1.47 | |||
23 | A | 285 | 274 | 1.47 | |||
24 | A | 265 | 254 | 0.04 | |||
24 | A | 265 | 254 | 0.04 |
A | B | C |
---|---|---|
0.14742 | 0.09441 | 0.09441 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.418 |
Cl2 | 0.000 | 0.000 | 1.537 |
C3 | 0.000 | 1.476 | -0.837 |
C4 | 1.278 | -0.738 | -0.837 |
C5 | -1.278 | -0.738 | -0.837 |
H6 | 0.000 | 1.542 | -1.935 |
H7 | 1.336 | -0.771 | -1.935 |
H8 | -1.336 | -0.771 | -1.935 |
H9 | 0.889 | 1.992 | -0.459 |
H10 | -0.889 | 1.992 | -0.459 |
H11 | 1.281 | -1.766 | -0.459 |
H12 | 2.170 | -0.227 | -0.459 |
H13 | -2.170 | -0.227 | -0.459 |
H14 | -1.281 | -1.766 | -0.459 |
C1 | Cl2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.9550 | 1.5337 | 1.5337 | 1.5337 | 2.1628 | 2.1628 | 2.1628 | 2.1820 | 2.1820 | 2.1820 | 2.1820 | 2.1820 | 2.1820 | Cl2 | 1.9550 | 2.7946 | 2.7946 | 2.7946 | 3.7985 | 3.7985 | 3.7985 | 2.9569 | 2.9569 | 2.9569 | 2.9569 | 2.9569 | 2.9569 | C3 | 1.5337 | 2.7946 | 2.5558 | 2.5558 | 1.1001 | 2.8350 | 2.8350 | 1.0950 | 1.0950 | 3.5057 | 2.7835 | 2.7835 | 3.5057 | C4 | 1.5337 | 2.7946 | 2.5558 | 2.5558 | 2.8350 | 1.1001 | 2.8350 | 2.7835 | 3.5057 | 1.0950 | 1.0950 | 3.5057 | 2.7835 | C5 | 1.5337 | 2.7946 | 2.5558 | 2.5558 | 2.8350 | 2.8350 | 1.1001 | 3.5057 | 2.7835 | 2.7835 | 3.5057 | 1.0950 | 1.0950 | H6 | 2.1628 | 3.7985 | 1.1001 | 2.8350 | 2.8350 | 2.6711 | 2.6711 | 1.7802 | 1.7802 | 3.8419 | 3.1644 | 3.1644 | 3.8419 | H7 | 2.1628 | 3.7985 | 2.8350 | 1.1001 | 2.8350 | 2.6711 | 2.6711 | 3.1644 | 3.8419 | 1.7802 | 1.7802 | 3.8419 | 3.1644 | H8 | 2.1628 | 3.7985 | 2.8350 | 2.8350 | 1.1001 | 2.6711 | 2.6711 | 3.8419 | 3.1644 | 3.1644 | 3.8419 | 1.7802 | 1.7802 | H9 | 2.1820 | 2.9569 | 1.0950 | 2.7835 | 3.5057 | 1.7802 | 3.1644 | 3.8419 | 1.7771 | 3.7787 | 2.5625 | 3.7787 | 4.3396 | H10 | 2.1820 | 2.9569 | 1.0950 | 3.5057 | 2.7835 | 1.7802 | 3.8419 | 3.1644 | 1.7771 | 4.3396 | 3.7787 | 2.5625 | 3.7787 | H11 | 2.1820 | 2.9569 | 3.5057 | 1.0950 | 2.7835 | 3.8419 | 1.7802 | 3.1644 | 3.7787 | 4.3396 | 1.7771 | 3.7787 | 2.5625 | H12 | 2.1820 | 2.9569 | 2.7835 | 1.0950 | 3.5057 | 3.1644 | 1.7802 | 3.8419 | 2.5625 | 3.7787 | 1.7771 | 4.3396 | 3.7787 | H13 | 2.1820 | 2.9569 | 2.7835 | 3.5057 | 1.0950 | 3.1644 | 3.8419 | 1.7802 | 3.7787 | 2.5625 | 3.7787 | 4.3396 | 1.7771 | H14 | 2.1820 | 2.9569 | 3.5057 | 2.7835 | 1.0950 | 3.8419 | 3.1644 | 1.7802 | 4.3396 | 3.7787 | 2.5625 | 3.7787 | 1.7771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H6 | 109.297 | C1 | C3 | H9 | 111.110 | |
C1 | C3 | H10 | 111.110 | C1 | C4 | H7 | 109.297 | |
C1 | C4 | H11 | 111.110 | C1 | C4 | H12 | 111.110 | |
C1 | C5 | H8 | 109.297 | C1 | C5 | H13 | 111.110 | |
C1 | C5 | H14 | 111.110 | Cl2 | C1 | C3 | 105.828 | |
Cl2 | C1 | C4 | 105.828 | Cl2 | C1 | C5 | 105.828 | |
C3 | C1 | C4 | 112.856 | C3 | C1 | C5 | 112.856 | |
C4 | C1 | C5 | 112.856 | H6 | C3 | H9 | 108.382 | |
H6 | C3 | H10 | 108.382 | H7 | C4 | H11 | 108.382 | |
H7 | C4 | H12 | 108.382 | H8 | C5 | H13 | 108.382 | |
H8 | C5 | H14 | 108.382 | H9 | C3 | H10 | 108.478 | |
H11 | C4 | H12 | 108.478 | H13 | C5 | H14 | 108.478 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.049 | |||
2 | Cl | -0.144 | |||
3 | C | -0.596 | |||
4 | C | -0.596 | |||
5 | C | -0.596 | |||
6 | H | 0.186 | |||
7 | H | 0.186 | |||
8 | H | 0.186 | |||
9 | H | 0.221 | |||
10 | H | 0.221 | |||
11 | H | 0.221 | |||
12 | H | 0.221 | |||
13 | H | 0.221 | |||
14 | H | 0.221 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.865 | 2.865 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.862 | 0.000 | 0.000 |
y | 0.000 | 6.862 | 0.000 |
z | 0.000 | 0.000 | 9.231 |
<r2> | 165.806 |
---|---|
(<r2>)1/2 | 12.877 |