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	hartrees
Energy at 0K	-1914.951232
Energy at 298.15K
HF Energy	-1914.951232
Nuclear repulsion energy	534.845533

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'	3261	2956	6.99	83.55	0.06	0.11
2	A'	1596	1446	5.16	5.62	0.68	0.81
3	A'	1445	1309	18.04	2.20	0.65	0.79
4	A'	1157	1049	10.51	3.48	0.53	0.69
5	A'	911	826	58.13	25.57	0.56	0.72
6	A'	817	741	120.39	3.01	0.12	0.21
7	A'	595	539	19.92	10.86	0.08	0.15
8	A'	413	374	1.88	9.29	0.15	0.26
9	A'	331	300	0.72	3.30	0.73	0.85
10	A'	261	236	0.03	2.27	0.63	0.77
11	A'	165	150	0.57	0.51	0.64	0.78
12	A"	3328	3017	0.01	45.44	0.75	0.86
13	A"	1343	1217	13.35	2.95	0.75	0.86
14	A"	1067	968	53.08	1.54	0.75	0.86
15	A"	811	735	82.56	9.59	0.75	0.86
16	A"	358	324	1.12	2.01	0.75	0.86
17	A"	264	239	1.09	1.18	0.75	0.86
18	A"	119	108	1.38	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.278	0.000
C2	-1.255	0.369	0.000
Cl3	-2.068	-1.202	0.000
Cl4	0.867	1.952	0.000
Cl5	0.867	-0.542	1.444
Cl6	0.867	-0.542	-1.444
H7	-1.565	0.901	0.882
H8	-1.565	0.901	-0.882

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5276	2.7673	1.7769	1.7644	1.7644	2.1292	2.1292
C2	1.5276		1.7688	2.6471	2.7231	2.7231	1.0758	1.0758
Cl3	2.7673	1.7688		4.3082	3.3369	3.3369	2.3353	2.3353
Cl4	1.7769	2.6471	4.3082		2.8814	2.8814	2.7921	2.7921
Cl5	1.7644	2.7231	3.3369	2.8814		2.8877	2.8829	3.6613
Cl6	1.7644	2.7231	3.3369	2.8814	2.8877		3.6613	2.8829
H7	2.1292	1.0758	2.3353	2.7921	2.8829	3.6613		1.7640
H8	2.1292	1.0758	2.3353	2.7921	3.6613	2.8829	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.976	C1	C2	H7	108.490
C1	C2	H8	108.490	C2	C1	Cl4	106.222
C2	C1	Cl5	111.419	C2	C1	Cl6	111.419
Cl3	C2	H7	107.864	Cl3	C2	H8	107.864
Cl4	C1	Cl5	108.912	Cl4	C1	Cl6	108.912
Cl5	C1	Cl6	109.837	H7	C2	H8	110.134

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

using model chemistry: HF/Def2TZVPP

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	0.213
2	C	-0.061
3	Cl	-0.133
4	Cl	-0.090
5	Cl	-0.071
6	Cl	-0.071
7	H	0.106
8	H	0.106

	x	y	z	Total
	-0.755	1.361	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	9.497	1.105	0.000
y	1.105	10.999	0.000
z	0.000	0.000	9.737

<r²>	339.705
(<r²>)^1/2	18.431

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

using model chemistry: HF/Def2TZVPP

States and conformations

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