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	hartrees
Energy at 0K	-1455.914285
Energy at 298.15K	-1455.918339
Nuclear repulsion energy	362.208124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	2907	5.95
2	A₁	1557	1406	4.03
3	A₁	1168	1054	12.00
4	A₁	570	514	13.09
5	A₁	380	343	2.20
6	A₂	329	297	0.00
7	E	3313	2991	5.71
7	E	3313	2991	5.71
8	E	1610	1453	2.99
8	E	1610	1453	2.99
9	E	1216	1098	65.53
9	E	1216	1098	65.53
10	E	820	740	126.56
10	E	820	740	126.56
11	E	374	338	0.66
11	E	374	338	0.66
12	E	266	240	0.42
12	E	266	240	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.764
C2	0.000	0.000	0.244
H3	0.000	-1.020	2.124
H4	0.883	0.510	2.124
H5	-0.883	0.510	2.124
Cl6	0.000	1.672	-0.361
Cl7	-1.448	-0.836	-0.361
Cl8	1.448	-0.836	-0.361

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5202	1.0816	1.0816	1.0816	2.7041	2.7041	2.7041
C2	1.5202		2.1386	2.1386	2.1386	1.7779	1.7779	1.7779
H3	1.0816	2.1386		1.7670	1.7670	3.6634	2.8818	2.8818
H4	1.0816	2.1386	1.7670		1.7670	2.8818	3.6634	2.8818
H5	1.0816	2.1386	1.7670	1.7670		2.8818	2.8818	3.6634
Cl6	2.7041	1.7779	3.6634	2.8818	2.8818		2.8954	2.8954
Cl7	2.7041	1.7779	2.8818	3.6634	2.8818	2.8954		2.8954
Cl8	2.7041	1.7779	2.8818	2.8818	3.6634	2.8954	2.8954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.907	C1	C2	Cl7	109.907
C1	C2	Cl8	109.907	C2	C1	H3	109.406
C2	C1	H4	109.406	C2	C1	H5	109.406
H3	C1	H4	109.536	H3	C1	H5	109.536
H4	C1	H5	109.536	Cl6	C2	Cl7	109.032
Cl6	C2	Cl8	109.032	Cl7	C2	Cl8	109.032

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

using model chemistry: HF/6-31G**

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	CHELPG
1	C	-0.307	-0.322
2	C	-0.294	-0.003
3	H	0.166	0.150
4	H	0.166	0.151
5	H	0.166	0.151
6	Cl	0.034	-0.043
7	Cl	0.034	-0.043
8	Cl	0.034	-0.043

<r²>	216.417
(<r²>)^1/2	14.711

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

using model chemistry: HF/6-31G**

States and conformations

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