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	hartrees
Energy at 0K	-1896.677369
Energy at 298.15K
HF Energy	-1896.677369
Nuclear repulsion energy	519.346419

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'	3387	2991	7.42	44.53	0.11	0.20
2	A'	1584	1399	2.57	11.59	0.75	0.86
3	A'	1388	1225	5.64	6.24	0.25	0.40
4	A'	1157	1022	26.80	5.80	0.15	0.26
5	A'	935	826	68.98	16.81	0.51	0.68
6	A'	871	769	86.37	2.03	0.20	0.34
7	A'	573	506	25.57	11.59	0.05	0.10
8	A'	387	342	5.19	7.57	0.24	0.38
9	A'	300	265	5.09	3.89	0.74	0.85
10	A'	228	201	1.15	3.44	0.70	0.82
11	A'	139	123	0.91	0.59	0.68	0.81
12	A"	3510	3100	9.16	34.20	0.75	0.86
13	A"	1293	1142	33.22	7.09	0.75	0.86
14	A"	1033	912	62.00	2.73	0.75	0.86
15	A"	822	726	65.27	6.69	0.75	0.86
16	A"	319	281	0.09	2.60	0.75	0.86
17	A"	229	202	3.29	2.07	0.75	0.86
18	A"	90	79	2.88	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.300	0.000
C2	-1.295	0.376	0.000
Cl3	-2.063	-1.270	0.000
Cl4	0.872	2.040	0.000
Cl5	0.872	-0.558	1.500
Cl6	0.872	-0.558	-1.500
H7	-1.624	0.916	0.906
H8	-1.624	0.916	-0.906

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5644	2.8103	1.8425	1.8314	1.8314	2.1859	2.1859
C2	1.5644		1.8165	2.7330	2.7968	2.7968	1.1047	1.1047
Cl3	2.8103	1.8165		4.4248	3.3729	3.3729	2.4066	2.4066
Cl4	1.8425	2.7330	4.4248		3.0005	3.0005	2.8843	2.8843
Cl5	1.8314	2.7968	3.3729	3.0005		3.0009	2.9596	3.7678
Cl6	1.8314	2.7968	3.3729	3.0005	3.0009		3.7678	2.9596
H7	2.1859	1.1047	2.4066	2.8843	2.9596	3.7678		1.8118
H8	2.1859	1.1047	2.4066	2.8843	3.7678	2.9596	1.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.238	C1	C2	H7	108.741
C1	C2	H8	108.741	C2	C1	Cl4	106.397
C2	C1	Cl5	110.654	C2	C1	Cl6	110.654
Cl3	C2	H7	108.472	Cl3	C2	H8	108.472
Cl4	C1	Cl5	109.518	Cl4	C1	Cl6	109.518
Cl5	C1	Cl6	110.028	H7	C2	H8	110.172

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

using model chemistry: HSEh1PBE/STO-3G

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	0.109
2	C	-0.102
3	Cl	-0.104
4	Cl	-0.073
5	Cl	-0.059
6	Cl	-0.059
7	H	0.143
8	H	0.143

	x	y	z	Total
	-1.233	1.685	0.000	2.088
CHELPG
AIM
ESP

	x	y	z
x	3.209	0.904	0.000
y	0.904	5.717	0.000
z	0.000	0.000	4.446

<r²>	354.522
(<r²>)^1/2	18.829

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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