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	hartrees
Energy at 0K	-1897.340691
Energy at 298.15K
HF Energy	-1897.340691
Nuclear repulsion energy	515.192839

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'	3341	3341	6.37	47.92	0.11	0.20
2	A'	1576	1576	0.91	12.03	0.75	0.85
3	A'	1363	1363	9.89	6.41	0.27	0.43
4	A'	1114	1114	26.06	6.28	0.16	0.27
5	A'	894	894	60.19	18.65	0.48	0.65
6	A'	838	838	100.63	1.40	0.15	0.27
7	A'	552	552	26.62	12.60	0.05	0.09
8	A'	373	373	4.84	8.61	0.22	0.36
9	A'	289	289	4.82	4.28	0.74	0.85
10	A'	219	219	1.06	3.67	0.70	0.82
11	A'	133	133	0.95	0.66	0.67	0.80
12	A"	3464	3464	7.07	36.46	0.75	0.86
13	A"	1271	1271	31.67	7.39	0.75	0.86
14	A"	1009	1009	56.09	2.58	0.75	0.86
15	A"	791	791	77.11	6.80	0.75	0.86
16	A"	307	307	0.11	2.84	0.75	0.86
17	A"	220	220	2.96	2.20	0.75	0.86
18	A"	85	85	2.75	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.300	0.000
C2	-1.302	0.382	0.000
Cl3	-2.085	-1.274	0.000
Cl4	0.880	2.055	0.000
Cl5	0.880	-0.565	1.513
Cl6	0.880	-0.565	-1.513
H7	-1.631	0.921	0.910
H8	-1.631	0.921	-0.910

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5756	2.8333	1.8584	1.8458	1.8458	2.1989	2.1989
C2	1.5756		1.8312	2.7504	2.8195	2.8195	1.1082	1.1082
Cl3	2.8333	1.8312		4.4583	3.4038	3.4038	2.4191	2.4191
Cl4	1.8584	2.7504	4.4583		3.0256	3.0256	2.9024	2.9024
Cl5	1.8458	2.8195	3.4038	3.0256		3.0252	2.9802	3.7934
Cl6	1.8458	2.8195	3.4038	3.0256	3.0252		3.7934	2.9802
H7	2.1989	1.1082	2.4191	2.9024	2.9802	3.7934		1.8209
H8	2.1989	1.1082	2.4191	2.9024	3.7934	2.9802	1.8209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.323	C1	C2	H7	108.780
C1	C2	H8	108.780	C2	C1	Cl4	106.147
C2	C1	Cl5	110.739	C2	C1	Cl6	110.739
Cl3	C2	H7	108.242	Cl3	C2	H8	108.242
Cl4	C1	Cl5	109.534	Cl4	C1	Cl6	109.534
Cl5	C1	Cl6	110.065	H7	C2	H8	110.477

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

using model chemistry: TPSSh/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	0.108
2	C	-0.080
3	Cl	-0.105
4	Cl	-0.074
5	Cl	-0.058
6	Cl	-0.058
7	H	0.134
8	H	0.134

	x	y	z	Total
	-1.218	1.641	0.000	2.044
CHELPG
AIM
ESP

	x	y	z
x	3.429	0.980	0.000
y	0.980	5.977	0.000
z	0.000	0.000	4.653

<r²>	359.670
(<r²>)^1/2	18.965

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

using model chemistry: TPSSh/STO-3G

States and conformations

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