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	hartrees
Energy at 0K	-1917.303220
Energy at 298.15K
HF Energy	-1917.303220
Nuclear repulsion energy	529.321769

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'	3030	2999	4.62	86.77	0.06	0.11
2	A'	1397	1382	5.14	8.28	0.74	0.85
3	A'	1246	1233	10.71	3.25	0.58	0.73
4	A'	1029	1019	16.38	3.06	0.14	0.25
5	A'	777	769	24.04	19.74	0.37	0.54
6	A'	720	713	166.03	0.44	0.68	0.81
7	A'	535	530	22.58	10.54	0.05	0.09
8	A'	368	364	2.66	10.40	0.13	0.23
9	A'	297	294	1.18	3.30	0.75	0.86
10	A'	230	228	0.01	2.51	0.70	0.82
11	A'	144	143	0.63	0.64	0.62	0.76
12	A"	3103	3071	0.10	54.65	0.75	0.86
13	A"	1172	1159	12.49	3.51	0.75	0.86
14	A"	928	918	50.98	1.28	0.75	0.86
15	A"	678	671	111.48	3.87	0.75	0.86
16	A"	322	319	1.52	1.95	0.75	0.86
17	A"	232	230	0.68	1.77	0.75	0.86
18	A"	104	103	0.99	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.280	0.000
C2	-1.262	0.376	0.000
Cl3	-2.073	-1.214	0.000
Cl4	0.869	1.981	0.000
Cl5	0.869	-0.554	1.462
Cl6	0.869	-0.554	-1.462
H7	-1.576	0.920	0.901
H8	-1.576	0.920	-0.901

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5359	2.7789	1.8038	1.7863	1.7863	2.1523	2.1523
C2	1.5359		1.7840	2.6688	2.7468	2.7468	1.0986	1.0986
Cl3	2.7789	1.7840		4.3434	3.3510	3.3510	2.3687	2.3687
Cl4	1.8038	2.6688	4.3434		2.9264	2.9264	2.8143	2.8143
Cl5	1.7863	2.7468	3.3510	2.9264		2.9241	2.9096	3.7063
Cl6	1.7863	2.7468	3.3510	2.9264	2.9241		3.7063	2.9096
H7	2.1523	1.0986	2.3687	2.8143	2.9096	3.7063		1.8026
H8	2.1523	1.0986	2.3687	2.8143	3.7063	2.9096	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.449	C1	C2	H7	108.421
C1	C2	H8	108.421	C2	C1	Cl4	105.815
C2	C1	Cl5	111.322	C2	C1	Cl6	111.322
Cl3	C2	H7	108.148	Cl3	C2	H8	108.148
Cl4	C1	Cl5	109.201	Cl4	C1	Cl6	109.201
Cl5	C1	Cl6	109.868	H7	C2	H8	110.245

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.100
2	C	-0.216
3	Cl	-0.107
4	Cl	-0.069
5	Cl	-0.050
6	Cl	-0.050
7	H	0.196
8	H	0.196

	x	y	z	Total
	-0.747	1.216	0.000	1.427
CHELPG
AIM
ESP

	x	y	z
x	9.995	1.317	0.000
y	1.317	11.363	0.000
z	0.000	0.000	10.050

<r²>	344.547
(<r²>)^1/2	18.562

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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