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	hartrees
Energy at 0K	-1458.337388
Energy at 298.15K	-1458.340992
Nuclear repulsion energy	350.497037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2955	0.58
2	A₁	1469	1407	20.69
3	A₁	1115	1068	31.82
4	A₁	499	478	17.76
5	A₁	331	317	2.23
6	A₂	302	289	0.00
7	E	3187	3052	1.05
7	E	3187	3052	1.05
8	E	1516	1452	7.10
8	E	1516	1452	7.10
9	E	1137	1089	76.09
9	E	1137	1089	76.08
10	E	664	636	151.13
10	E	664	636	151.13
11	E	343	328	1.37
11	E	343	328	1.37
12	E	231	222	0.42
12	E	231	222	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.784
C2	0.000	0.000	0.279
H3	0.000	-1.028	2.154
H4	0.891	0.514	2.154
H5	-0.891	0.514	2.154
Cl6	0.000	1.738	-0.369
Cl7	-1.505	-0.869	-0.369
Cl8	1.505	-0.869	-0.369

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5056	1.0930	1.0930	1.0930	2.7673	2.7673	2.7673
C2	1.5056		2.1390	2.1390	2.1390	1.8548	1.8548	1.8548
H3	1.0930	2.1390		1.7814	1.7814	3.7445	2.9426	2.9426
H4	1.0930	2.1390	1.7814		1.7814	2.9426	3.7445	2.9426
H5	1.0930	2.1390	1.7814	1.7814		2.9426	2.9426	3.7445
Cl6	2.7673	1.8548	3.7445	2.9426	2.9426		3.0102	3.0102
Cl7	2.7673	1.8548	2.9426	3.7445	2.9426	3.0102		3.0102
Cl8	2.7673	1.8548	2.9426	2.9426	3.7445	3.0102	3.0102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.447	C1	C2	Cl7	110.447
C1	C2	Cl8	110.447	C2	C1	H3	109.786
C2	C1	H4	109.786	C2	C1	H5	109.786
H3	C1	H4	109.155	H3	C1	H5	109.155
H4	C1	H5	109.154	Cl6	C2	Cl7	108.478
Cl6	C2	Cl8	108.478	Cl7	C2	Cl8	108.478

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

using model chemistry: B3PW91/6-31G

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
1	C	-0.424
2	C	-0.589
3	H	0.223
4	H	0.223
5	H	0.223
6	Cl	0.114
7	Cl	0.114
8	Cl	0.114

<r²>	229.136
(<r²>)^1/2	15.137

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

using model chemistry: B3PW91/6-31G

States and conformations

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