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	hartrees
Energy at 0K	-1914.917097
Energy at 298.15K
HF Energy	-1914.917097
Nuclear repulsion energy	533.369111

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'	3274	2974	7.39	82.44	0.09	0.16
2	A'	1589	1444	3.41	6.89	0.67	0.80
3	A'	1461	1328	22.12	3.01	0.65	0.79
4	A'	1166	1059	11.00	3.65	0.44	0.61
5	A'	916	832	71.95	31.47	0.57	0.73
6	A'	818	744	134.28	3.34	0.13	0.22
7	A'	595	541	23.10	10.74	0.12	0.22
8	A'	415	377	1.81	10.85	0.18	0.31
9	A'	336	305	0.82	4.90	0.75	0.86
10	A'	265	241	0.00	3.36	0.68	0.81
11	A'	168	153	0.72	0.67	0.69	0.81
12	A"	3343	3037	0.02	53.99	0.75	0.86
13	A"	1356	1232	12.66	4.22	0.75	0.86
14	A"	1076	978	70.31	2.39	0.75	0.86
15	A"	815	740	96.80	11.30	0.75	0.86
16	A"	362	329	1.24	3.34	0.75	0.86
17	A"	270	245	0.90	1.87	0.75	0.86
18	A"	123	112	1.58	1.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.279	0.000
C2	-1.253	0.370	0.000
Cl3	-2.073	-1.205	0.000
Cl4	0.868	1.959	0.000
Cl5	0.868	-0.545	1.449
Cl6	0.868	-0.545	-1.449
H7	-1.565	0.901	0.884
H8	-1.565	0.901	-0.884

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5284	2.7760	1.7823	1.7697	1.7697	2.1322	2.1322
C2	1.5284		1.7754	2.6500	2.7263	2.7263	1.0772	1.0772
Cl3	2.7760	1.7754		4.3196	3.3444	3.3444	2.3389	2.3389
Cl4	1.7823	2.6500	4.3196		2.8929	2.8929	2.7967	2.7967
Cl5	1.7697	2.7263	3.3444	2.8929		2.8977	2.8858	3.6674
Cl6	1.7697	2.7263	3.3444	2.8929	2.8977		3.6674	2.8858
H7	2.1322	1.0772	2.3389	2.7967	2.8858	3.6674		1.7676
H8	2.1322	1.0772	2.3389	2.7967	3.6674	2.8858	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.123	C1	C2	H7	108.592
C1	C2	H8	108.592	C2	C1	Cl4	106.092
C2	C1	Cl5	111.297	C2	C1	Cl6	111.297
Cl3	C2	H7	107.627	Cl3	C2	H8	107.627
Cl4	C1	Cl5	109.065	Cl4	C1	Cl6	109.065
Cl5	C1	Cl6	109.914	H7	C2	H8	110.259

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)

using model chemistry: HF/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.293
2	C	-0.121
3	Cl	-0.075
4	Cl	0.021
5	Cl	0.043
6	Cl	0.043
7	H	0.191
8	H	0.191

	x	y	z	Total
	-0.855	1.479	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	7.855	1.257	0.000
y	1.257	9.992	0.000
z	0.000	0.000	8.397

<r²>	342.223
(<r²>)^1/2	18.499

All results from a given calculation for CH2ClCCl3 (1,1,1,2-tetrachloroethane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)