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	hartrees
Energy at 0K	-1918.096480
Energy at 298.15K
HF Energy	-1918.096480
Nuclear repulsion energy	530.853304

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'	3142	2980	4.40	84.20	0.08	0.15
2	A'	1497	1420	7.43	10.24	0.75	0.86
3	A'	1360	1290	11.73	3.06	0.69	0.82
4	A'	1084	1028	14.41	2.63	0.19	0.32
5	A'	849	805	46.40	19.30	0.48	0.65
6	A'	778	738	139.84	0.72	0.05	0.09
7	A'	564	535	23.11	9.14	0.09	0.17
8	A'	392	372	2.35	9.60	0.17	0.30
9	A'	317	300	1.18	4.24	0.75	0.86
10	A'	247	234	0.11	3.16	0.71	0.83
11	A'	156	148	0.74	0.64	0.67	0.80
12	A"	3214	3048	0.12	58.50	0.75	0.86
13	A"	1267	1202	11.00	6.58	0.75	0.86
14	A"	1001	949	64.27	1.97	0.75	0.86
15	A"	744	706	103.95	5.71	0.75	0.86
16	A"	345	327	1.03	2.69	0.75	0.86
17	A"	251	238	1.10	2.05	0.75	0.86
18	A"	112	106	1.41	1.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.280	0.000
C2	-1.258	0.371	0.000
Cl3	-2.074	-1.210	0.000
Cl4	0.869	1.973	0.000
Cl5	0.869	-0.550	1.458
Cl6	0.869	-0.550	-1.458
H7	-1.571	0.914	0.893
H8	-1.571	0.914	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5344	2.7798	1.7942	1.7801	1.7801	2.1446	2.1446
C2	1.5344		1.7783	2.6628	2.7382	2.7382	1.0905	1.0905
Cl3	2.7798	1.7783		4.3341	3.3492	3.3492	2.3577	2.3577
Cl4	1.7942	2.6628	4.3341		2.9137	2.9137	2.8052	2.8052
Cl5	1.7801	2.7382	3.3492	2.9137		2.9153	2.9008	3.6904
Cl6	1.7801	2.7382	3.3492	2.9137	2.9153		3.6904	2.9008
H7	2.1446	1.0905	2.3577	2.8052	2.9008	3.6904		1.7851
H8	2.1446	1.0905	2.3577	2.8052	3.6904	2.9008	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.894	C1	C2	H7	108.390
C1	C2	H8	108.390	C2	C1	Cl4	105.992
C2	C1	Cl5	111.193	C2	C1	Cl6	111.193
Cl3	C2	H7	108.133	Cl3	C2	H8	108.133
Cl4	C1	Cl5	109.208	Cl4	C1	Cl6	109.208
Cl5	C1	Cl6	109.941	H7	C2	H8	109.866

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

using model chemistry: wB97X-D/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	-0.301
2	C	-0.398
3	Cl	-0.009
4	Cl	0.051
5	Cl	0.072
6	Cl	0.072
7	H	0.256
8	H	0.256

	x	y	z	Total
	-0.840	1.382	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	7.991	1.185	0.000
y	1.185	9.861	0.000
z	0.000	0.000	8.506

<r²>	343.458
(<r²>)^1/2	18.533

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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