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	hartrees
Energy at 0K	-57.421543
Energy at 298.15K	-57.425356
HF Energy	-56.767787
Nuclear repulsion energy	93.268642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2950	7.07
2	A₁	1442	1369	6.11
3	A₁	1122	1065	17.77
4	A₁	537	510	10.57
5	A₁	354	336	1.58
6	A₂	323	307	0.00
7	E	3225	3062	7.14
7	E	3225	3062	7.14
8	E	1503	1427	3.01
8	E	1503	1427	3.01
9	E	1132	1075	70.86
9	E	1132	1075	70.86
10	E	768	729	116.72
10	E	768	729	116.72
11	E	351	334	0.79
11	E	351	334	0.79
12	E	247	234	0.26
12	E	247	234	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.784
C2	0.000	0.000	0.245
H3	0.000	-1.042	2.143
H4	0.902	0.521	2.143
H5	-0.902	0.521	2.143
Cl6	0.000	1.691	-0.365
Cl7	-1.464	-0.845	-0.365
Cl8	1.464	-0.845	-0.365

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5387	1.1019	1.1019	1.1019	2.7340	2.7340	2.7340
C2	1.5387		2.1651	2.1651	2.1651	1.7972	1.7972	1.7972
H3	1.1019	2.1651		1.8042	1.8042	3.7088	2.9108	2.9108
H4	1.1019	2.1651	1.8042		1.8042	2.9108	3.7088	2.9108
H5	1.1019	2.1651	1.8042	1.8042		2.9108	2.9108	3.7088
Cl6	2.7340	1.7972	3.7088	2.9108	2.9108		2.9281	2.9281
Cl7	2.7340	1.7972	2.9108	3.7088	2.9108	2.9281		2.9281
Cl8	2.7340	1.7972	2.9108	2.9108	3.7088	2.9281	2.9281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.842	C1	C2	Cl7	109.842
C1	C2	Cl8	109.842	C2	C1	H3	109.034
C2	C1	H4	109.034	C2	C1	H5	109.034
H3	C1	H4	109.905	H3	C1	H5	109.905
H4	C1	H5	109.905	Cl6	C2	Cl7	109.098
Cl6	C2	Cl8	109.098	Cl7	C2	Cl8	109.098

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

using model chemistry: MP2/CEP-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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All results from a given calculation for CH3CCl3 (Ethane, 1,1,1-trichloro-)

using model chemistry: MP2/CEP-31G*

States and conformations

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