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	hartrees
Energy at 0K	-1917.447459
Energy at 298.15K
HF Energy	-1917.447459
Nuclear repulsion energy	532.646174

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'	3130	2990	4.84	93.51	0.05	0.09
2	A'	1458	1393	8.21	6.78	0.75	0.86
3	A'	1333	1273	9.75	3.89	0.50	0.66
4	A'	1086	1038	13.98	3.18	0.19	0.32
5	A'	835	798	39.74	20.82	0.44	0.61
6	A'	771	736	151.56	0.95	0.17	0.29
7	A'	563	538	21.22	11.65	0.06	0.12
8	A'	391	374	2.27	9.99	0.16	0.27
9	A'	315	301	1.16	3.88	0.73	0.84
10	A'	245	234	0.07	2.62	0.65	0.79
11	A'	153	147	0.64	0.63	0.62	0.76
12	A"	3205	3061	0.58	53.21	0.75	0.86
13	A"	1244	1189	12.38	4.00	0.75	0.86
14	A"	986	942	63.89	1.36	0.75	0.86
15	A"	733	700	101.86	5.27	0.75	0.86
16	A"	342	327	1.19	2.45	0.75	0.86
17	A"	248	237	0.91	1.76	0.75	0.86
18	A"	111	106	1.19	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.279	0.000
C2	-1.251	0.371	0.000
Cl3	-2.065	-1.203	0.000
Cl4	0.865	1.967	0.000
Cl5	0.865	-0.551	1.453
Cl6	0.865	-0.551	-1.453
H7	-1.562	0.915	0.893
H8	-1.562	0.915	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5289	2.7694	1.7886	1.7742	1.7742	2.1394	2.1394
C2	1.5289		1.7718	2.6505	2.7274	2.7274	1.0911	1.0911
Cl3	2.7694	1.7718		4.3165	3.3347	3.3347	2.3530	2.3530
Cl4	1.7886	2.6505	4.3165		2.9072	2.9072	2.7917	2.7917
Cl5	1.7742	2.7274	3.3347	2.9072		2.9067	2.8900	3.6802
Cl6	1.7742	2.7274	3.3347	2.9072	2.9067		3.6802	2.8900
H7	2.1394	1.0911	2.3530	2.7917	2.8900	3.6802		1.7862
H8	2.1394	1.0911	2.3530	2.7917	3.6802	2.8900	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.875	C1	C2	H7	108.331
C1	C2	H8	108.331	C2	C1	Cl4	105.793
C2	C1	Cl5	111.105	C2	C1	Cl6	111.105
Cl3	C2	H7	108.194	Cl3	C2	H8	108.194
Cl4	C1	Cl5	109.368	Cl4	C1	Cl6	109.368
Cl5	C1	Cl6	109.997	H7	C2	H8	109.882

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

using model chemistry: PBE1PBE/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	-0.157
2	C	-0.627
3	Cl	0.088
4	Cl	0.074
5	Cl	0.056
6	Cl	0.056
7	H	0.255
8	H	0.255

	x	y	z	Total
	-0.800	1.325	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	9.887	1.176	0.000
y	1.176	11.344	0.000
z	0.000	0.000	10.157

<r²>	341.643
(<r²>)^1/2	18.484

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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