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	hartrees
Energy at 0K	-1918.276103
Energy at 298.15K
HF Energy	-1918.276103
Nuclear repulsion energy	532.633805

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'	3119	2982	5.39	91.51	0.05	0.09
2	A'	1470	1406	7.03	5.33	0.74	0.85
3	A'	1322	1264	9.23	2.63	0.69	0.82
4	A'	1077	1030	12.72	1.74	0.24	0.39
5	A'	835	798	38.34	18.67	0.45	0.62
6	A'	769	735	127.39	0.91	0.03	0.07
7	A'	560	535	18.71	9.36	0.07	0.14
8	A'	386	369	1.92	8.81	0.14	0.25
9	A'	311	297	0.87	3.32	0.75	0.86
10	A'	242	231	0.04	2.67	0.69	0.81
11	A'	153	146	0.57	0.61	0.63	0.77
12	A"	3187	3047	0.11	48.21	0.75	0.86
13	A"	1239	1184	12.53	2.31	0.75	0.86
14	A"	980	937	51.38	1.17	0.75	0.86
15	A"	733	701	89.51	4.74	0.75	0.86
16	A"	339	324	1.29	2.45	0.75	0.86
17	A"	245	234	0.83	1.66	0.75	0.86
18	A"	108	103	1.14	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.281	0.000
C2	-1.257	0.371	0.000
Cl3	-2.064	-1.211	0.000
Cl4	0.866	1.967	0.000
Cl5	0.866	-0.546	1.452
Cl6	0.866	-0.546	-1.452
H7	-1.571	0.907	0.890
H8	-1.571	0.907	-0.890

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5265	2.7669	1.7892	1.7753	1.7753	2.1358	2.1358
C2	1.5265		1.7752	2.6561	2.7306	2.7306	1.0858	1.0858
Cl3	2.7669	1.7752		4.3219	3.3366	3.3366	2.3498	2.3498
Cl4	1.7892	2.6561	4.3219		2.9023	2.9023	2.8023	2.8023
Cl5	1.7753	2.7306	3.3366	2.9023		2.9041	2.8925	3.6793
Cl6	1.7753	2.7306	3.3366	2.9023	2.9041		3.6793	2.8925
H7	2.1358	1.0858	2.3498	2.8023	2.8925	3.6793		1.7805
H8	2.1358	1.0858	2.3498	2.8023	3.6793	2.8925	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.652	C1	C2	H7	108.514
C1	C2	H8	108.514	C2	C1	Cl4	106.196
C2	C1	Cl5	111.365	C2	C1	Cl6	111.365
Cl3	C2	H7	107.999	Cl3	C2	H8	107.999
Cl4	C1	Cl5	109.025	Cl4	C1	Cl6	109.025
Cl5	C1	Cl6	109.758	H7	C2	H8	110.147

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.008
2	C	-0.106
3	Cl	-0.105
4	Cl	-0.045
5	Cl	-0.028
6	Cl	-0.028
7	H	0.152
8	H	0.152

	x	y	z	Total
	-0.746	1.277	0.000	1.479
CHELPG
AIM
ESP

	x	y	z
x	9.742	1.203	0.000
y	1.203	11.307	0.000
z	0.000	0.000	9.897

<r²>	341.235
(<r²>)^1/2	18.473

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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