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	hartrees
Energy at 0K	-1918.259922
Energy at 298.15K
HF Energy	-1918.259922
Nuclear repulsion energy	522.774422

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'	3028	3019	5.17	102.09	0.05	0.09
2	A'	1421	1417	4.97	5.89	0.75	0.86
3	A'	1258	1255	11.66	4.51	0.64	0.78
4	A'	995	992	15.77	4.03	0.17	0.29
5	A'	727	725	21.98	26.61	0.37	0.53
6	A'	656	654	166.84	0.42	0.75	0.85
7	A'	509	507	27.04	10.55	0.09	0.16
8	A'	349	348	3.47	13.75	0.12	0.22
9	A'	287	286	1.46	5.06	0.74	0.85
10	A'	225	224	0.00	3.39	0.69	0.82
11	A'	143	142	0.71	0.82	0.60	0.75
12	A"	3089	3080	0.00	55.80	0.75	0.86
13	A"	1182	1179	12.11	2.04	0.75	0.86
14	A"	927	924	41.32	1.35	0.75	0.86
15	A"	625	623	124.10	4.46	0.75	0.86
16	A"	317	317	2.84	3.13	0.75	0.86
17	A"	226	226	0.38	2.29	0.75	0.86
18	A"	101	100	0.90	1.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.278	0.000
C2	-1.263	0.381	0.000
Cl3	-2.111	-1.223	0.000
Cl4	0.883	2.006	0.000
Cl5	0.883	-0.562	1.480
Cl6	0.883	-0.562	-1.480
H7	-1.581	0.915	0.897
H8	-1.581	0.915	-0.897

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5354	2.8132	1.8342	1.8093	1.8093	2.1523	2.1523
C2	1.5354		1.8146	2.6920	2.7723	2.7723	1.0912	1.0912
Cl3	2.8132	1.8146		4.4035	3.4041	3.4041	2.3789	2.3789
Cl4	1.8342	2.6920	4.4035		2.9642	2.9642	2.8401	2.8401
Cl5	1.8093	2.7723	3.4041	2.9642		2.9604	2.9316	3.7288
Cl6	1.8093	2.7723	3.4041	2.9642	2.9604		3.7288	2.9316
H7	2.1523	1.0912	2.3789	2.8401	2.9316	3.7288		1.7935
H8	2.1523	1.0912	2.3789	2.8401	3.7288	2.9316	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.973	C1	C2	H7	108.885
C1	C2	H8	108.885	C2	C1	Cl4	105.709
C2	C1	Cl5	111.707	C2	C1	Cl6	111.707
Cl3	C2	H7	107.271	Cl3	C2	H8	107.271
Cl4	C1	Cl5	108.889	Cl4	C1	Cl6	108.889
Cl5	C1	Cl6	109.794	H7	C2	H8	110.539

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

using model chemistry: BLYP/cc-pVTZ

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	0.056
2	C	-0.080
3	Cl	-0.119
4	Cl	-0.063
5	Cl	-0.042
6	Cl	-0.042
7	H	0.145
8	H	0.145

	x	y	z	Total
	-0.697	1.204	0.000	1.391
CHELPG
AIM
ESP

	x	y	z
x	10.533	1.445	0.000
y	1.445	12.146	0.000
z	0.000	0.000	10.548

<r²>	353.314
(<r²>)^1/2	18.797

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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