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	hartrees
Energy at 0K	-1917.601640
Energy at 298.15K
HF Energy	-1917.294503
Nuclear repulsion energy	528.981090

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'	3123	3004	5.49	92.95	0.04	0.07
2	A'	1446	1391	6.83	4.92	0.74	0.85
3	A'	1298	1249	9.61	3.65	0.46	0.63
4	A'	1084	1042	10.52	2.41	0.29	0.45
5	A'	804	774	32.76	25.48	0.41	0.59
6	A'	742	714	134.37	1.67	0.17	0.29
7	A'	550	529	18.36	13.84	0.05	0.09
8	A'	378	364	1.99	11.30	0.11	0.20
9	A'	308	296	0.77	2.99	0.72	0.84
10	A'	240	231	0.01	2.06	0.58	0.74
11	A'	151	145	0.56	0.58	0.54	0.70
12	A"	3201	3079	0.35	43.98	0.75	0.86
13	A"	1216	1169	12.10	1.72	0.75	0.86
14	A"	965	928	45.35	1.26	0.75	0.86
15	A"	710	683	90.66	6.22	0.75	0.86
16	A"	334	322	1.34	1.70	0.75	0.86
17	A"	243	234	0.64	1.27	0.75	0.86
18	A"	107	103	1.00	0.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.284	0.000
C2	-1.264	0.375	0.000
Cl3	-2.065	-1.229	0.000
Cl4	0.868	1.986	0.000
Cl5	0.868	-0.549	1.464
Cl6	0.868	-0.549	-1.464
H7	-1.581	0.909	0.900
H8	-1.581	0.909	-0.900

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5296	2.7764	1.8064	1.7899	1.7899	2.1450	2.1450
C2	1.5296		1.7927	2.6728	2.7468	2.7468	1.0937	1.0937
Cl3	2.7764	1.7927		4.3522	3.3484	3.3484	2.3694	2.3694
Cl4	1.8064	2.6728	4.3522		2.9272	2.9272	2.8236	2.8236
Cl5	1.7899	2.7468	3.3484	2.9272		2.9276	2.9059	3.7035
Cl6	1.7899	2.7468	3.3484	2.9272	2.9276		3.7035	2.9059
H7	2.1450	1.0937	2.3694	2.8236	2.9059	3.7035		1.8006
H8	2.1450	1.0937	2.3694	2.8236	3.7035	2.9059	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.134	C1	C2	H7	108.567
C1	C2	H8	108.567	C2	C1	Cl4	106.192
C2	C1	Cl5	111.441	C2	C1	Cl6	111.441
Cl3	C2	H7	107.886	Cl3	C2	H8	107.886
Cl4	C1	Cl5	108.962	Cl4	C1	Cl6	108.962
Cl5	C1	Cl6	109.730	H7	C2	H8	110.817

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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