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	hartrees
Energy at 0K	-1458.683262
Energy at 298.15K	-1458.686992
Nuclear repulsion energy	361.447756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2951	1.81
2	A₁	1437	1364	11.37
3	A₁	1110	1053	20.45
4	A₁	534	507	13.24
5	A₁	352	334	2.04
6	A₂	312	296	0.00
7	E	3205	3043	2.16
7	E	3205	3043	2.16
8	E	1504	1428	3.74
8	E	1504	1428	3.73
9	E	1116	1060	66.01
9	E	1116	1060	66.01
10	E	724	687	137.77
10	E	724	687	137.77
11	E	345	328	1.05
11	E	345	328	1.05
12	E	242	230	0.28
12	E	242	230	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.757
C2	0.000	0.000	0.246
H3	0.000	-1.028	2.120
H4	0.890	0.514	2.120
H5	-0.890	0.514	2.120
Cl6	0.000	1.677	-0.360
Cl7	-1.453	-0.839	-0.360
Cl8	1.453	-0.839	-0.360

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5108	1.0902	1.0902	1.0902	2.7011	2.7011	2.7011
C2	1.5108		2.1375	2.1375	2.1375	1.7835	1.7835	1.7835
H3	1.0902	2.1375		1.7804	1.7804	3.6702	2.8807	2.8807
H4	1.0902	2.1375	1.7804		1.7804	2.8807	3.6702	2.8807
H5	1.0902	2.1375	1.7804	1.7804		2.8807	2.8807	3.6702
Cl6	2.7011	1.7835	3.6702	2.8807	2.8807		2.9052	2.9052
Cl7	2.7011	1.7835	2.8807	3.6702	2.8807	2.9052		2.9052
Cl8	2.7011	1.7835	2.8807	2.8807	3.6702	2.9052	2.9052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.875	C1	C2	Cl7	109.875
C1	C2	Cl8	109.875	C2	C1	H3	109.462
C2	C1	H4	109.462	C2	C1	H5	109.462
H3	C1	H4	109.480	H3	C1	H5	109.480
H4	C1	H5	109.480	Cl6	C2	Cl7	109.065
Cl6	C2	Cl8	109.065	Cl7	C2	Cl8	109.065

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

using model chemistry: B1B95/6-31G*

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	-0.467
2	C	-0.336
3	H	0.215
4	H	0.215
5	H	0.215
6	Cl	0.053
7	Cl	0.053
8	Cl	0.053

<r²>	216.505
(<r²>)^1/2	14.714

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

using model chemistry: B1B95/6-31G*

States and conformations

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