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	hartrees
Energy at 0K	-1914.914028
Energy at 298.15K
HF Energy	-1914.914028
Nuclear repulsion energy	533.371121

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'	3294	2979	8.58	80.71	0.09	0.17
2	A'	1604	1451	3.71	7.65	0.66	0.80
3	A'	1474	1333	23.34	2.75	0.67	0.80
4	A'	1168	1056	10.77	3.72	0.42	0.60
5	A'	916	828	72.44	31.87	0.57	0.73
6	A'	818	739	134.01	3.43	0.13	0.23
7	A'	595	538	23.08	10.75	0.12	0.22
8	A'	415	376	1.82	10.86	0.18	0.31
9	A'	335	303	0.82	4.91	0.75	0.85
10	A'	265	240	0.00	3.38	0.68	0.81
11	A'	168	152	0.76	0.68	0.69	0.82
12	A"	3363	3042	0.32	55.46	0.75	0.86
13	A"	1371	1240	11.83	4.68	0.75	0.86
14	A"	1083	979	70.06	2.34	0.75	0.86
15	A"	816	738	98.23	11.54	0.75	0.86
16	A"	361	327	1.17	3.32	0.75	0.86
17	A"	270	244	0.90	1.87	0.75	0.86
18	A"	123	112	1.61	1.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.278	0.000
C2	-1.252	0.370	0.000
Cl3	-2.074	-1.204	0.000
Cl4	0.868	1.959	0.000
Cl5	0.868	-0.545	1.449
Cl6	0.868	-0.545	-1.449
H7	-1.565	0.902	0.882
H8	-1.565	0.902	-0.882

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5282	2.7765	1.7823	1.7694	1.7694	2.1325	2.1325
C2	1.5282		1.7758	2.6487	2.7258	2.7258	1.0763	1.0763
Cl3	2.7765	1.7758		4.3193	3.3448	3.3448	2.3386	2.3386
Cl4	1.7823	2.6487	4.3193		2.8930	2.8930	2.7955	2.7955
Cl5	1.7694	2.7258	3.3448	2.8930		2.8980	2.8868	3.6668
Cl6	1.7694	2.7258	3.3448	2.8930	2.8980		3.6668	2.8868
H7	2.1325	1.0763	2.3386	2.7955	2.8868	3.6668		1.7639
H8	2.1325	1.0763	2.3386	2.7955	3.6668	2.8868	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.141	C1	C2	H7	108.682
C1	C2	H8	108.682	C2	C1	Cl4	106.024
C2	C1	Cl5	111.291	C2	C1	Cl6	111.291
Cl3	C2	H7	107.621	Cl3	C2	H8	107.621
Cl4	C1	Cl5	109.084	Cl4	C1	Cl6	109.084
Cl5	C1	Cl6	109.952	H7	C2	H8	110.060

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

using model chemistry: HF/6-311G*

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	-0.259
2	C	-0.395
3	Cl	-0.060
4	Cl	0.023
5	Cl	0.044
6	Cl	0.044
7	H	0.302
8	H	0.302

	x	y	z	Total
	-0.843	1.487	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	7.800	1.254	0.000
y	1.254	9.963	0.000
z	0.000	0.000	8.377

<r²>	342.260
(<r²>)^1/2	18.500

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

using model chemistry: HF/6-311G*

States and conformations

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