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	hartrees
Energy at 0K	-1458.623416
Energy at 298.15K	-1458.627156
Nuclear repulsion energy	361.996593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2945	1.71
2	A₁	1410	1346	9.49
3	A₁	1099	1049	18.58
4	A₁	538	514	10.21
5	A₁	350	334	1.41
6	A₂	303	289	0.00
7	E	3186	3042	1.74
7	E	3186	3042	1.74
8	E	1477	1410	2.94
8	E	1477	1410	2.94
9	E	1101	1051	59.75
9	E	1101	1051	59.75
10	E	729	696	119.45
10	E	729	696	119.47
11	E	345	330	1.27
11	E	345	330	1.27
12	E	240	230	0.28
12	E	240	230	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.763
C2	0.000	0.000	0.250
H3	0.000	-1.029	2.124
H4	0.891	0.515	2.124
H5	-0.891	0.515	2.124
Cl6	0.000	1.672	-0.362
Cl7	-1.448	-0.836	-0.362
Cl8	1.448	-0.836	-0.362

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5129	1.0906	1.0906	1.0906	2.7036	2.7036	2.7036
C2	1.5129		2.1378	2.1378	2.1378	1.7805	1.7805	1.7805
H3	1.0906	2.1378		1.7827	1.7827	3.6707	2.8829	2.8829
H4	1.0906	2.1378	1.7827		1.7827	2.8829	3.6707	2.8829
H5	1.0906	2.1378	1.7827	1.7827		2.8829	2.8829	3.6707
Cl6	2.7036	1.7805	3.6707	2.8829	2.8829		2.8963	2.8963
Cl7	2.7036	1.7805	2.8829	3.6707	2.8829	2.8963		2.8963
Cl8	2.7036	1.7805	2.8829	2.8829	3.6707	2.8963	2.8963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.089	C1	C2	Cl7	110.089
C1	C2	Cl8	110.089	C2	C1	H3	109.320
C2	C1	H4	109.320	C2	C1	H5	109.320
H3	C1	H4	109.622	H3	C1	H5	109.622
H4	C1	H5	109.622	Cl6	C2	Cl7	108.847
Cl6	C2	Cl8	108.847	Cl7	C2	Cl8	108.847

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

using model chemistry: mPW1PW91/6-31G(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	-0.440
2	C	0.074
3	H	0.188
4	H	0.188
5	H	0.188
6	Cl	-0.066
7	Cl	-0.066
8	Cl	-0.066

<r²>	215.677
(<r²>)^1/2	14.686

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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