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	hartrees
Energy at 0K	-1896.962066
Energy at 298.15K
HF Energy	-1896.962066
Nuclear repulsion energy	508.395134

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'	3231	2989	4.13	51.04	0.10	0.19
2	A'	1525	1410	0.86	12.01	0.75	0.86
3	A'	1314	1216	9.78	7.28	0.30	0.46
4	A'	1047	969	26.17	6.99	0.14	0.24
5	A'	837	775	51.79	20.01	0.42	0.60
6	A'	783	725	111.24	0.91	0.15	0.26
7	A'	523	484	26.91	13.35	0.04	0.08
8	A'	354	328	4.17	10.09	0.20	0.33
9	A'	278	257	3.96	4.69	0.75	0.85
10	A'	210	195	0.83	3.89	0.70	0.83
11	A'	128	119	0.91	0.77	0.66	0.79
12	A"	3353	3103	4.26	38.03	0.75	0.86
13	A"	1227	1135	28.68	6.97	0.75	0.86
14	A"	969	896	52.78	2.49	0.75	0.86
15	A"	741	686	86.94	5.76	0.75	0.86
16	A"	298	276	0.32	3.11	0.75	0.86
17	A"	211	195	2.46	2.41	0.75	0.86
18	A"	81	75	2.49	1.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.303	0.000
C2	-1.317	0.386	0.000
Cl3	-2.112	-1.291	0.000
Cl4	0.892	2.085	0.000
Cl5	0.892	-0.573	1.534
Cl6	0.892	-0.573	-1.534
H7	-1.650	0.926	0.917
H8	-1.650	0.926	-0.917

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5915	2.8682	1.8870	1.8714	1.8714	2.2193	2.2193
C2	1.5915		1.8559	2.7869	2.8546	2.8546	1.1153	1.1153
Cl3	2.8682	1.8559		4.5193	3.4483	3.4483	2.4438	2.4438
Cl4	1.8870	2.7869	4.5193		3.0688	3.0688	2.9402	2.9402
Cl5	1.8714	2.8546	3.4483	3.0688		3.0673	3.0147	3.8358
Cl6	1.8714	2.8546	3.4483	3.0688	3.0673		3.8358	3.0147
H7	2.2193	1.1153	2.4438	2.9402	3.0147	3.8358		1.8338
H8	2.2193	1.1153	2.4438	2.9402	3.8358	3.0147	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.382	C1	C2	H7	108.877
C1	C2	H8	108.877	C2	C1	Cl4	106.176
C2	C1	Cl5	110.786	C2	C1	Cl6	110.786
Cl3	C2	H7	108.060	Cl3	C2	H8	108.060
Cl4	C1	Cl5	109.470	Cl4	C1	Cl6	109.470
Cl5	C1	Cl6	110.068	H7	C2	H8	110.588

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

using model chemistry: BLYP/STO-3G

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	0.100
2	C	-0.091
3	Cl	-0.098
4	Cl	-0.071
5	Cl	-0.054
6	Cl	-0.054
7	H	0.135
8	H	0.135

	x	y	z	Total
	-1.210	1.567	0.000	1.980
CHELPG
AIM
ESP

	x	y	z
x	3.751	1.103	0.000
y	1.103	6.371	0.000
z	0.000	0.000	4.948

<r²>	368.201
(<r²>)^1/2	19.189

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

using model chemistry: BLYP/STO-3G

States and conformations

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