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	hartrees
Energy at 0K	-1457.908060
Energy at 298.15K	-1457.911610
Nuclear repulsion energy	358.543498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2999	2968	1.41
2	A₁	1353	1339	9.03
3	A₁	1056	1045	23.97
4	A₁	514	508	11.01
5	A₁	335	331	1.19
6	A₂	289	286	0.00
7	E	3096	3064	1.86
7	E	3096	3064	1.86
8	E	1423	1408	2.41
8	E	1423	1408	2.41
9	E	1055	1044	57.06
9	E	1055	1044	57.05
10	E	669	662	133.11
10	E	669	662	133.10
11	E	333	329	2.02
11	E	333	329	2.02
12	E	229	227	0.16
12	E	229	227	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.000	0.000	0.255
H3	0.000	-1.037	2.139
H4	0.898	0.519	2.139
H5	-0.898	0.519	2.139
Cl6	0.000	1.689	-0.365
Cl7	-1.463	-0.845	-0.365
Cl8	1.463	-0.845	-0.365

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5195	1.0996	1.0996	1.0996	2.7260	2.7260	2.7260
C2	1.5195		2.1507	2.1507	2.1507	1.7996	1.7996	1.7996
H3	1.0996	2.1507		1.7969	1.7969	3.7020	2.9064	2.9064
H4	1.0996	2.1507	1.7969		1.7969	2.9064	3.7020	2.9064
H5	1.0996	2.1507	1.7969	1.7969		2.9064	2.9064	3.7020
Cl6	2.7260	1.7996	3.7020	2.9064	2.9064		2.9262	2.9262
Cl7	2.7260	1.7996	2.9064	3.7020	2.9064	2.9262		2.9262
Cl8	2.7260	1.7996	2.9064	2.9064	3.7020	2.9262	2.9262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.147	C1	C2	Cl7	110.147
C1	C2	Cl8	110.147	C2	C1	H3	109.356
C2	C1	H4	109.356	C2	C1	H5	109.356
H3	C1	H4	109.587	H3	C1	H5	109.587
H4	C1	H5	109.587	Cl6	C2	Cl7	108.787
Cl6	C2	Cl8	108.787	Cl7	C2	Cl8	108.787

All results from a given calculation for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)

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	-0.402
2	C	0.113
3	H	0.172
4	H	0.172
5	H	0.172
6	Cl	-0.076
7	Cl	-0.076
8	Cl	-0.076

All results from a given calculation for CH3CCl3 (Ethane, 1,1,1-trichloro-)

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

States and conformations

All results from a given calculation for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)