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	hartrees
Energy at 0K	-1918.102892
Energy at 298.15K
HF Energy	-1918.102892
Nuclear repulsion energy	515.261902

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'	3144	3025	2.22	106.26	0.07	0.13
2	A'	1501	1444	8.79	11.08	0.74	0.85
3	A'	1326	1276	8.99	11.77	0.60	0.75
4	A'	1090	1049	16.96	17.04	0.21	0.35
5	A'	734	706	38.33	42.76	0.40	0.57
6	A'	677	652	173.99	0.23	0.16	0.27
7	A'	511	492	34.18	13.41	0.10	0.18
8	A'	350	336	3.40	18.64	0.17	0.30
9	A'	289	278	1.82	7.72	0.75	0.86
10	A'	224	216	0.17	5.60	0.70	0.83
11	A'	140	135	1.38	1.11	0.66	0.79
12	A"	3228	3106	0.71	69.64	0.75	0.86
13	A"	1244	1197	17.91	6.55	0.75	0.86
14	A"	972	935	56.88	4.89	0.75	0.86
15	A"	654	629	141.09	7.84	0.75	0.86
16	A"	323	310	0.91	4.33	0.75	0.86
17	A"	226	218	1.32	3.89	0.75	0.86
18	A"	103	99	1.90	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.286	0.000
C2	-1.262	0.396	0.000
Cl3	-2.107	-1.266	0.000
Cl4	0.884	2.054	0.000
Cl5	0.884	-0.568	1.511
Cl6	0.884	-0.568	-1.511
H7	-1.595	0.911	0.899
H8	-1.595	0.911	-0.899

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5169	2.8231	1.8778	1.8476	1.8476	2.1463	2.1463
C2	1.5169		1.8645	2.7117	2.7956	2.7956	1.0884	1.0884
Cl3	2.8231	1.8645		4.4686	3.4226	3.4226	2.4103	2.4103
Cl4	1.8778	2.7117	4.4686		3.0265	3.0265	2.8739	2.8739
Cl5	1.8476	2.7956	3.4226	3.0265		3.0227	2.9502	3.7603
Cl6	1.8476	2.7956	3.4226	3.0265	3.0227		3.7603	2.9502
H7	2.1463	1.0884	2.4103	2.8739	2.9502	3.7603		1.7985
H8	2.1463	1.0884	2.4103	2.8739	3.7603	2.9502	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.804	C1	C2	H7	109.840
C1	C2	H8	109.840	C2	C1	Cl4	105.538
C2	C1	Cl5	112.013	C2	C1	Cl6	112.013
Cl3	C2	H7	106.441	Cl3	C2	H8	106.441
Cl4	C1	Cl5	108.660	Cl4	C1	Cl6	108.660
Cl5	C1	Cl6	109.773	H7	C2	H8	111.416

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

using model chemistry: TPSSh/6-31G

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	-0.570
2	C	-0.414
3	Cl	0.033
4	Cl	0.111
5	Cl	0.152
6	Cl	0.152
7	H	0.268
8	H	0.268

	x	y	z	Total
	-1.073	1.598	0.000	1.925
CHELPG
AIM
ESP

	x	y	z
x	7.652	1.650	0.000
y	1.650	10.510	0.000
z	0.000	0.000	8.566

<r²>	362.350
(<r²>)^1/2	19.035

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

using model chemistry: TPSSh/6-31G

States and conformations

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