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	hartrees
Energy at 0K	-1917.700407
Energy at 298.15K
HF Energy	-1917.337163
Nuclear repulsion energy	532.713008

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'	3120	3120	5.37	92.83	0.05	0.09
2	A'	1472	1472	6.01	5.73	0.72	0.83
3	A'	1315	1315	11.25	1.71	0.70	0.82
4	A'	1069	1069	11.64	1.95	0.31	0.47
5	A'	815	815	30.70	20.77	0.45	0.62
6	A'	751	751	132.82	0.75	0.10	0.18
7	A'	552	552	18.28	9.41	0.08	0.15
8	A'	381	381	1.87	9.36	0.15	0.26
9	A'	308	308	0.80	3.28	0.75	0.86
10	A'	240	240	0.02	2.50	0.68	0.81
11	A'	153	153	0.54	0.56	0.63	0.77
12	A"	3189	3189	0.05	48.55	0.75	0.86
13	A"	1234	1234	10.33	2.60	0.75	0.86
14	A"	975	975	45.78	0.72	0.75	0.86
15	A"	717	717	91.91	5.90	0.75	0.86
16	A"	335	335	1.22	2.15	0.75	0.86
17	A"	243	243	0.66	1.53	0.75	0.86
18	A"	109	109	0.98	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.281	0.000
C2	-1.256	0.371	0.000
Cl3	-2.057	-1.214	0.000
Cl4	0.863	1.970	0.000
Cl5	0.863	-0.546	1.453
Cl6	0.863	-0.546	-1.453
H7	-1.568	0.906	0.890
H8	-1.568	0.906	-0.890

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5267	2.7644	1.7905	1.7753	1.7753	2.1339	2.1339
C2	1.5267		1.7755	2.6551	2.7285	2.7285	1.0847	1.0847
Cl3	2.7644	1.7755		4.3204	3.3296	3.3296	2.3509	2.3509
Cl4	1.7905	2.6551	4.3204		2.9058	2.9058	2.7991	2.7991
Cl5	1.7753	2.7285	3.3296	2.9058		2.9070	2.8874	3.6760
Cl6	1.7753	2.7285	3.3296	2.9058	2.9070		3.6760	2.8874
H7	2.1339	1.0847	2.3509	2.7991	2.8874	3.6760		1.7805
H8	2.1339	1.0847	2.3509	2.7991	3.6760	2.8874	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.460	C1	C2	H7	108.412
C1	C2	H8	108.412	C2	C1	Cl4	106.066
C2	C1	Cl5	111.223	C2	C1	Cl6	111.223
Cl3	C2	H7	108.115	Cl3	C2	H8	108.115
Cl4	C1	Cl5	109.157	Cl4	C1	Cl6	109.157
Cl5	C1	Cl6	109.911	H7	C2	H8	110.322

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

using model chemistry: B2PLYP/Def2TZVPP

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	0.139
2	C	-0.133
3	Cl	-0.110
4	Cl	-0.068
5	Cl	-0.052
6	Cl	-0.052
7	H	0.138
8	H	0.138

	x	y	z	Total
	-0.692	1.204	0.000	1.389
CHELPG
AIM
ESP

	x	y	z
x	10.033	1.184	-0.000
y	1.184	11.553	0.001
z	-0.000	0.001	10.213

<r²>	341.242
(<r²>)^1/2	18.473

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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