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	hartrees
Energy at 0K	-1458.730299
Energy at 298.15K	-1458.733974
Nuclear repulsion energy	359.727034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	2953	1.91
2	A₁	1418	1371	8.84
3	A₁	1065	1030	16.44
4	A₁	520	503	8.83
5	A₁	344	332	0.76
6	A₂	298	288	0.00
7	E	3134	3031	2.75
7	E	3134	3031	2.76
8	E	1484	1435	3.79
8	E	1484	1435	3.79
9	E	1099	1062	49.58
9	E	1099	1062	49.56
10	E	682	660	120.34
10	E	682	660	120.30
11	E	344	333	2.43
11	E	344	333	2.42
12	E	239	231	0.12
12	E	239	231	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.770
C2	0.000	0.000	0.256
H3	0.000	-1.026	2.133
H4	0.888	0.513	2.133
H5	-0.888	0.513	2.133
Cl6	0.000	1.684	-0.364
Cl7	1.458	-0.842	-0.364
Cl8	-1.458	-0.842	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5146	1.0879	1.0879	1.0879	2.7187	2.7187	2.7187
C2	1.5146		2.1392	2.1392	2.1392	1.7944	1.7944	1.7944
H3	1.0879	2.1392		1.7764	1.7764	3.6847	2.8976	2.8976
H4	1.0879	2.1392	1.7764		1.7764	2.8976	2.8976	3.6847
H5	1.0879	2.1392	1.7764	1.7764		2.8976	3.6847	2.8976
Cl6	2.7187	1.7944	3.6847	2.8976	2.8976		2.9168	2.9168
Cl7	2.7187	1.7944	2.8976	2.8976	3.6847	2.9168		2.9168
Cl8	2.7187	1.7944	2.8976	3.6847	2.8976	2.9168	2.9168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.202	C1	C2	Cl7	110.202
C1	C2	Cl8	110.202	C2	C1	H3	109.479
C2	C1	H4	109.479	C2	C1	H5	109.479
H3	C1	H4	109.463	H3	C1	H5	109.463
H4	C1	H5	109.463	Cl6	C2	Cl7	108.730
Cl6	C2	Cl8	108.730	Cl7	C2	Cl8	108.730

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.156
2	C	0.489
3	H	0.180
4	H	0.180
5	H	0.180
6	Cl	-0.290
7	Cl	-0.290
8	Cl	-0.290

	x	y	z
x	10.728	0.000	0.000
y	0.000	10.729	-0.000
z	0.000	-0.000	9.314

<r²>	218.771
(<r²>)^1/2	14.791

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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