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	hartrees
Energy at 0K	-1442.622793
Energy at 298.15K	-1442.626060
Nuclear repulsion energy	348.009698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3319	2962	4.16
2	A₁	1533	1368	1.50
3	A₁	1143	1020	36.29
4	A₁	532	475	13.82
5	A₁	329	294	7.21
6	A₂	242	216	0.00
7	E	3493	3117	4.53
7	E	3493	3117	4.53
8	E	1630	1454	2.62
8	E	1630	1454	2.62
9	E	1188	1060	80.52
9	E	1188	1060	80.52
10	E	806	719	93.94
10	E	806	719	93.94
11	E	325	290	0.01
11	E	325	290	0.01
12	E	222	199	1.40
12	E	222	199	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.818
C2	0.000	0.000	0.258
H3	0.000	-1.040	2.181
H4	0.901	0.520	2.181
H5	-0.901	0.520	2.181
Cl6	0.000	1.747	-0.372
Cl7	-1.513	-0.873	-0.372
Cl8	1.513	-0.873	-0.372

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5606	1.1018	1.1018	1.1018	2.8019	2.8019	2.8019
C2	1.5606		2.1864	2.1864	2.1864	1.8571	1.8571	1.8571
H3	1.1018	2.1864		1.8021	1.8021	3.7799	2.9724	2.9724
H4	1.1018	2.1864	1.8021		1.8021	2.9724	3.7799	2.9724
H5	1.1018	2.1864	1.8021	1.8021		2.9724	2.9724	3.7799
Cl6	2.8019	1.8571	3.7799	2.9724	2.9724		3.0257	3.0257
Cl7	2.8019	1.8571	2.9724	3.7799	2.9724	3.0257		3.0257
Cl8	2.8019	1.8571	2.9724	2.9724	3.7799	3.0257	3.0257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.834	C1	C2	Cl7	109.834
C1	C2	Cl8	109.834	C2	C1	H3	109.206
C2	C1	H4	109.206	C2	C1	H5	109.206
H3	C1	H4	109.735	H3	C1	H5	109.735
H4	C1	H5	109.735	Cl6	C2	Cl7	109.106
Cl6	C2	Cl8	109.106	Cl7	C2	Cl8	109.106

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

using model chemistry: B3LYP/STO-3G

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	-0.208
2	C	0.110
3	H	0.114
4	H	0.114
5	H	0.114
6	Cl	-0.081
7	Cl	-0.081
8	Cl	-0.081

<r²>	230.131
(<r²>)^1/2	15.170

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

using model chemistry: B3LYP/STO-3G

States and conformations

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