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	hartrees
Energy at 0K	-1917.523516
Energy at 298.15K
HF Energy	-1917.523516
Nuclear repulsion energy	532.389544

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'	3128	2986	4.93	94.52	0.05	0.09
2	A'	1459	1393	7.99	6.83	0.75	0.86
3	A'	1332	1272	10.14	4.04	0.50	0.66
4	A'	1084	1035	14.00	3.25	0.19	0.32
5	A'	832	794	38.76	21.33	0.44	0.61
6	A'	767	732	154.07	0.94	0.18	0.31
7	A'	562	536	21.59	11.76	0.06	0.12
8	A'	390	372	2.30	10.21	0.16	0.27
9	A'	315	301	1.15	3.94	0.73	0.84
10	A'	245	234	0.06	2.64	0.65	0.78
11	A'	153	146	0.65	0.64	0.62	0.76
12	A"	3202	3057	0.43	53.88	0.75	0.86
13	A"	1243	1187	12.33	3.99	0.75	0.86
14	A"	985	941	62.83	1.36	0.75	0.86
15	A"	729	696	103.95	5.34	0.75	0.86
16	A"	342	327	1.26	2.46	0.75	0.86
17	A"	248	237	0.87	1.79	0.75	0.86
18	A"	111	106	1.18	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.279	0.000
C2	-1.252	0.371	0.000
Cl3	-2.065	-1.204	0.000
Cl4	0.865	1.969	0.000
Cl5	0.865	-0.551	1.454
Cl6	0.865	-0.551	-1.454
H7	-1.563	0.915	0.893
H8	-1.563	0.915	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5286	2.7701	1.7900	1.7753	1.7753	2.1393	2.1393
C2	1.5286		1.7730	2.6516	2.7281	2.7281	1.0909	1.0909
Cl3	2.7701	1.7730		4.3188	3.3356	3.3356	2.3538	2.3538
Cl4	1.7900	2.6516	4.3188		2.9091	2.9091	2.7930	2.7930
Cl5	1.7753	2.7281	3.3356	2.9091		2.9085	2.8906	3.6811
Cl6	1.7753	2.7281	3.3356	2.9091	2.9085		3.6811	2.8906
H7	2.1393	1.0909	2.3538	2.7930	2.8906	3.6811		1.7860
H8	2.1393	1.0909	2.3538	2.7930	3.6811	2.8906	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.868	C1	C2	H7	108.351
C1	C2	H8	108.351	C2	C1	Cl4	105.805
C2	C1	Cl5	111.105	C2	C1	Cl6	111.105
Cl3	C2	H7	108.176	Cl3	C2	H8	108.176
Cl4	C1	Cl5	109.363	Cl4	C1	Cl6	109.363
Cl5	C1	Cl6	109.998	H7	C2	H8	109.886

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.184
2	C	-0.605
3	Cl	0.084
4	Cl	0.077
5	Cl	0.062
6	Cl	0.062
7	H	0.252
8	H	0.252

	x	y	z	Total
	-0.798	1.321	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	9.928	1.186	0.000
y	1.186	11.387	0.000
z	0.000	0.000	10.193

<r²>	341.931
(<r²>)^1/2	18.491

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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