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	hartrees
Energy at 0K	-1456.647917
Energy at 298.15K	-1456.651828
HF Energy	-1455.916311
Nuclear repulsion energy	362.164843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	2952	2.82
2	A₁	1467	1378	9.60
3	A₁	1131	1062	14.14
4	A₁	548	515	8.56
5	A₁	364	342	1.23
6	A₂	334	314	0.00
7	E	3255	3057	2.37
7	E	3255	3057	2.37
8	E	1521	1429	4.23
8	E	1521	1429	4.23
9	E	1144	1075	53.73
9	E	1144	1075	53.73
10	E	770	723	103.23
10	E	770	723	103.23
11	E	361	339	0.73
11	E	361	339	0.73
12	E	252	237	0.25
12	E	252	237	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.756
C2	0.000	0.000	0.242
H3	0.000	-1.024	2.118
H4	0.887	0.512	2.118
H5	-0.887	0.512	2.118
Cl6	0.000	1.674	-0.360
Cl7	-1.450	-0.837	-0.360
Cl8	1.450	-0.837	-0.360

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5137	1.0867	1.0867	1.0867	2.6973	2.6973	2.6973
C2	1.5137		2.1375	2.1375	2.1375	1.7786	1.7786	1.7786
H3	1.0867	2.1375		1.7744	1.7744	3.6631	2.8765	2.8765
H4	1.0867	2.1375	1.7744		1.7744	2.8765	3.6631	2.8765
H5	1.0867	2.1375	1.7744	1.7744		2.8765	2.8765	3.6631
Cl6	2.6973	1.7786	3.6631	2.8765	2.8765		2.8991	2.8991
Cl7	2.6973	1.7786	2.8765	3.6631	2.8765	2.8991		2.8991
Cl8	2.6973	1.7786	2.8765	2.8765	3.6631	2.8991	2.8991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.765	C1	C2	Cl7	109.765
C1	C2	Cl8	109.765	C2	C1	H3	109.478
C2	C1	H4	109.478	C2	C1	H5	109.478
H3	C1	H4	109.464	H3	C1	H5	109.464
H4	C1	H5	109.464	Cl6	C2	Cl7	109.176
Cl6	C2	Cl8	109.176	Cl7	C2	Cl8	109.176

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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