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	hartrees
Energy at 0K	-1458.195073
Energy at 298.15K	-1458.188159
HF Energy	-1458.615248
Nuclear repulsion energy	358.841708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2955	1.99
2	A₁	1411	1362	5.71
3	A₁	1073	1035	19.78
4	A₁	521	502	10.89
5	A₁	342	330	1.18
6	A₂	296	286	0.00
7	E	3152	3042	2.71
7	E	3152	3042	2.71
8	E	1476	1425	2.40
8	E	1476	1425	2.41
9	E	1098	1060	53.98
9	E	1098	1060	53.99
10	E	691	667	127.96
10	E	691	667	127.93
11	E	342	330	1.88
11	E	342	330	1.88
12	E	237	228	0.18
12	E	237	228	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.774
C2	0.000	0.000	0.255
H3	0.000	-1.030	2.136
H4	0.892	0.515	2.136
H5	-0.892	0.515	2.136
Cl6	0.000	1.689	-0.364
Cl7	-1.462	-0.844	-0.364
Cl8	1.462	-0.844	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5186	1.0917	1.0917	1.0917	2.7245	2.7245	2.7245
C2	1.5186		2.1445	2.1445	2.1445	1.7986	1.7986	1.7986
H3	1.0917	2.1445		1.7836	1.7836	3.6936	2.9028	2.9028
H4	1.0917	2.1445	1.7836		1.7836	2.9028	3.6936	2.9028
H5	1.0917	2.1445	1.7836	1.7836		2.9028	2.9028	3.6936
Cl6	2.7245	1.7986	3.6936	2.9028	2.9028		2.9246	2.9246
Cl7	2.7245	1.7986	2.9028	3.6936	2.9028	2.9246		2.9246
Cl8	2.7245	1.7986	2.9028	2.9028	3.6936	2.9246	2.9246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.947	C1	C2	Cl7	109.947
C1	C2	Cl8	109.947	C2	C1	H3	109.398
C2	C1	H4	109.398	C2	C1	H5	109.398
H3	C1	H4	109.544	H3	C1	H5	109.544
H4	C1	H5	109.544	Cl6	C2	Cl7	108.991
Cl6	C2	Cl8	108.991	Cl7	C2	Cl8	108.991

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

using model chemistry: G4

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	-0.370
2	C	0.165
3	H	0.161
4	H	0.161
5	H	0.161
6	Cl	-0.093
7	Cl	-0.093
8	Cl	-0.093

<r²>	219.171
(<r²>)^1/2	14.804

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

using model chemistry: G4

States and conformations

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