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	hartrees
Energy at 0K	-1458.686512
Energy at 298.15K	-1458.690228
Nuclear repulsion energy	360.991387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2952	1.68
2	A₁	1416	1352	10.96
3	A₁	1101	1051	21.88
4	A₁	531	507	13.42
5	A₁	350	334	2.01
6	A₂	308	294	0.00
7	E	3192	3048	2.00
7	E	3192	3048	2.00
8	E	1483	1416	3.40
8	E	1483	1416	3.39
9	E	1103	1053	66.56
9	E	1103	1053	66.55
10	E	715	683	138.24
10	E	715	683	138.24
11	E	344	328	1.19
11	E	344	328	1.19
12	E	241	230	0.28
12	E	241	230	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.759
C2	0.000	0.000	0.248
H3	0.000	-1.028	2.122
H4	0.890	0.514	2.122
H5	-0.890	0.514	2.122
Cl6	0.000	1.679	-0.361
Cl7	-1.454	-0.840	-0.361
Cl8	1.454	-0.840	-0.361

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5113	1.0900	1.0900	1.0900	2.7047	2.7047	2.7047
C2	1.5113		2.1373	2.1373	2.1373	1.7864	1.7864	1.7864
H3	1.0900	2.1373		1.7805	1.7805	3.6733	2.8834	2.8834
H4	1.0900	2.1373	1.7805		1.7805	2.8834	3.6733	2.8834
H5	1.0900	2.1373	1.7805	1.7805		2.8834	2.8834	3.6733
Cl6	2.7047	1.7864	3.6733	2.8834	2.8834		2.9090	2.9090
Cl7	2.7047	1.7864	2.8834	3.6733	2.8834	2.9090		2.9090
Cl8	2.7047	1.7864	2.8834	2.8834	3.6733	2.9090	2.9090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.923	C1	C2	Cl7	109.923
C1	C2	Cl8	109.923	C2	C1	H3	109.426
C2	C1	H4	109.426	C2	C1	H5	109.426
H3	C1	H4	109.517	H3	C1	H5	109.517
H4	C1	H5	109.517	Cl6	C2	Cl7	109.016
Cl6	C2	Cl8	109.016	Cl7	C2	Cl8	109.016

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	-0.329
2	C	-0.345
3	H	0.173
4	H	0.173
5	H	0.173
6	Cl	0.052
7	Cl	0.052
8	Cl	0.052

<r²>	216.957
(<r²>)^1/2	14.729

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-)