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	hartrees
Energy at 0K	-1918.213571
Energy at 298.15K
HF Energy	-1918.213571
Nuclear repulsion energy	528.156410

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'	3053	3053	5.15	86.83	0.06	0.12
2	A'	1424	1424	3.81	8.07	0.74	0.85
3	A'	1273	1273	13.74	3.15	0.58	0.74
4	A'	1022	1022	16.32	2.97	0.16	0.27
5	A'	759	759	22.86	21.61	0.36	0.53
6	A'	694	694	177.05	0.47	0.72	0.84
7	A'	528	528	26.65	10.39	0.06	0.12
8	A'	364	364	3.18	11.83	0.12	0.21
9	A'	298	298	1.27	3.89	0.74	0.85
10	A'	234	234	0.00	2.55	0.69	0.82
11	A'	149	149	0.69	0.67	0.61	0.76
12	A"	3128	3128	0.04	55.33	0.75	0.86
13	A"	1194	1194	11.88	3.47	0.75	0.86
14	A"	941	941	46.30	1.17	0.75	0.86
15	A"	659	659	124.96	4.15	0.75	0.86
16	A"	327	327	2.30	2.06	0.75	0.86
17	A"	235	235	0.51	1.83	0.75	0.86
18	A"	109	109	1.00	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.279	0.000
C2	-1.262	0.376	0.000
Cl3	-2.078	-1.217	0.000
Cl4	0.871	1.988	0.000
Cl5	0.871	-0.555	1.466
Cl6	0.871	-0.555	-1.466
H7	-1.574	0.915	0.898
H8	-1.574	0.915	-0.898

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5359	2.7848	1.8113	1.7897	1.7897	2.1486	2.1486
C2	1.5359		1.7899	2.6730	2.7499	2.7499	1.0931	1.0931
Cl3	2.7848	1.7899		4.3549	3.3588	3.3588	2.3676	2.3676
Cl4	1.8113	2.6730	4.3549		2.9349	2.9349	2.8169	2.8169
Cl5	1.7897	2.7499	3.3588	2.9349		2.9319	2.9084	3.7048
Cl6	1.7897	2.7499	3.3588	2.9349	2.9319		3.7048	2.9084
H7	2.1486	1.0931	2.3676	2.8169	2.9084	3.7048		1.7966
H8	2.1486	1.0931	2.3676	2.8169	3.7048	2.9084	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.501	C1	C2	H7	108.446
C1	C2	H8	108.446	C2	C1	Cl4	105.697
C2	C1	Cl5	111.334	C2	C1	Cl6	111.334
Cl3	C2	H7	107.965	Cl3	C2	H8	107.965
Cl4	C1	Cl5	109.181	Cl4	C1	Cl6	109.181
Cl5	C1	Cl6	109.991	H7	C2	H8	110.521

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

using model chemistry: B97D3/6-31G(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	0.142
2	C	-0.186
3	Cl	-0.122
4	Cl	-0.086
5	Cl	-0.064
6	Cl	-0.064
7	H	0.190
8	H	0.190

	x	y	z	Total
	-0.753	1.223	0.000	1.437
CHELPG
AIM
ESP

	x	y	z
x	9.931	1.336	0.000
y	1.336	11.358	0.000
z	0.000	0.000	10.021

<r²>	345.809
(<r²>)^1/2	18.596

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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