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	hartrees
Energy at 0K	-1917.293015
Energy at 298.15K
HF Energy	-1917.293015
Nuclear repulsion energy	526.688276

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'	3040	3006	4.75	102.66	0.05	0.09
2	A'	1408	1392	7.28	7.07	0.75	0.85
3	A'	1277	1262	10.53	5.35	0.48	0.65
4	A'	1028	1017	16.59	4.71	0.12	0.22
5	A'	771	762	28.63	23.86	0.37	0.54
6	A'	705	697	180.84	0.80	0.70	0.83
7	A'	531	525	25.72	13.02	0.06	0.11
8	A'	368	364	3.10	12.76	0.14	0.24
9	A'	300	297	1.44	4.55	0.73	0.84
10	A'	234	231	0.02	2.91	0.66	0.79
11	A'	146	145	0.70	0.76	0.60	0.75
12	A"	3113	3077	0.24	57.37	0.75	0.86
13	A"	1193	1180	12.01	3.52	0.75	0.86
14	A"	942	931	58.73	1.34	0.75	0.86
15	A"	667	659	126.39	4.55	0.75	0.86
16	A"	329	325	2.03	2.75	0.75	0.86
17	A"	236	233	0.58	2.11	0.75	0.86
18	A"	107	105	0.99	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.278	0.000
C2	-1.258	0.377	0.000
Cl3	-2.091	-1.210	0.000
Cl4	0.874	1.991	0.000
Cl5	0.874	-0.561	1.470
Cl6	0.874	-0.561	-1.470
H7	-1.571	0.924	0.901
H8	-1.571	0.924	-0.901

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5375	2.7961	1.8143	1.7951	1.7951	2.1539	2.1539
C2	1.5375		1.7923	2.6741	2.7543	2.7543	1.0992	1.0992
Cl3	2.7961	1.7923		4.3633	3.3724	3.3724	2.3742	2.3742
Cl4	1.8143	2.6741	4.3633		2.9451	2.9451	2.8153	2.8153
Cl5	1.7951	2.7543	3.3724	2.9451		2.9404	2.9163	3.7150
Cl6	1.7951	2.7543	3.3724	2.9451	2.9404		3.7150	2.9163
H7	2.1539	1.0992	2.3742	2.8153	2.9163	3.7150		1.8014
H8	2.1539	1.0992	2.3742	2.8153	3.7150	2.9163	1.8014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.002	C1	C2	H7	108.407
C1	C2	H8	108.407	C2	C1	Cl4	105.548
C2	C1	Cl5	111.241	C2	C1	Cl6	111.241
Cl3	C2	H7	107.975	Cl3	C2	H8	107.975
Cl4	C1	Cl5	109.362	Cl4	C1	Cl6	109.362
Cl5	C1	Cl6	109.972	H7	C2	H8	110.050

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

using model chemistry: PBEPBEultrafine/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	-0.231
2	C	-0.626
3	Cl	0.099
4	Cl	0.087
5	Cl	0.082
6	Cl	0.082
7	H	0.254
8	H	0.254

	x	y	z	Total
	-0.787	1.270	0.000	1.494
CHELPG
AIM
ESP

	x	y	z
x	10.708	1.333	0.000
y	1.333	12.149	0.000
z	0.000	0.000	10.859

<r²>	348.662
(<r²>)^1/2	18.672

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

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

States and conformations

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