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	hartrees
Energy at 0K	-1918.324534
Energy at 298.15K
HF Energy	-1918.324534
Nuclear repulsion energy	533.705945

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'	3136	3000	4.90	93.76	0.05	0.10
2	A'	1461	1398	7.53	6.91	0.75	0.86
3	A'	1329	1271	10.52	3.86	0.50	0.67
4	A'	1085	1038	13.63	3.18	0.21	0.35
5	A'	830	794	37.22	21.20	0.44	0.61
6	A'	767	734	156.13	0.94	0.21	0.35
7	A'	561	537	21.57	11.90	0.06	0.11
8	A'	388	371	2.29	10.14	0.16	0.27
9	A'	312	299	1.19	3.88	0.73	0.85
10	A'	241	231	0.07	2.60	0.65	0.79
11	A'	149	142	0.64	0.61	0.61	0.76
12	A"	3211	3072	0.36	53.74	0.75	0.86
13	A"	1240	1186	12.40	4.11	0.75	0.86
14	A"	984	941	61.43	1.32	0.75	0.86
15	A"	728	696	105.13	5.49	0.75	0.86
16	A"	338	324	1.03	2.45	0.75	0.86
17	A"	245	235	0.92	1.77	0.75	0.86
18	A"	109	104	1.15	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.281	0.000
C2	-1.251	0.371	0.000
Cl3	-2.051	-1.208	0.000
Cl4	0.860	1.968	0.000
Cl5	0.860	-0.549	1.451
Cl6	0.860	-0.549	-1.451
H7	-1.562	0.912	0.892
H8	-1.562	0.912	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5262	2.7595	1.7863	1.7720	1.7720	2.1356	2.1356
C2	1.5262		1.7703	2.6467	2.7219	2.7219	1.0883	1.0883
Cl3	2.7595	1.7703		4.3079	3.3187	3.3187	2.3513	2.3513
Cl4	1.7863	2.6467	4.3079		2.9050	2.9050	2.7887	2.7887
Cl5	1.7720	2.7219	3.3187	2.9050		2.9029	2.8837	3.6731
Cl6	1.7720	2.7219	3.3187	2.9050	2.9029		3.6731	2.8837
H7	2.1356	1.0883	2.3513	2.7887	2.8837	3.6731		1.7830
H8	2.1356	1.0883	2.3513	2.7887	3.6731	2.8837	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.464	C1	C2	H7	108.369
C1	C2	H8	108.369	C2	C1	Cl4	105.802
C2	C1	Cl5	111.017	C2	C1	Cl6	111.017
Cl3	C2	H7	108.308	Cl3	C2	H8	108.308
Cl4	C1	Cl5	109.455	Cl4	C1	Cl6	109.455
Cl5	C1	Cl6	109.997	H7	C2	H8	110.003

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

using model chemistry: B1B95/6-31+G**

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	-0.295
2	C	-0.538
3	Cl	0.077
4	Cl	0.080
5	Cl	0.091
6	Cl	0.091
7	H	0.247
8	H	0.247

	x	y	z	Total
	-0.802	1.321	0.000	1.546
CHELPG
AIM
ESP

	x	y	z
x	9.854	1.170	0.000
y	1.170	11.352	0.000
z	0.000	0.000	10.151

<r²>	340.049
(<r²>)^1/2	18.440

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

using model chemistry: B1B95/6-31+G**

States and conformations

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