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	hartrees
Energy at 0K	-1458.736724
Energy at 298.15K	-1458.740266
HF Energy	-1458.736724
Nuclear repulsion energy	357.843050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3008	2966	3.50
2	A₁	1382	1363	7.64
3	A₁	1044	1029	25.10
4	A₁	501	494	11.37
5	A₁	333	329	0.69
6	A₂	293	289	0.00
7	E	3095	3051	5.09
7	E	3095	3051	5.09
8	E	1450	1430	2.38
8	E	1450	1430	2.38
9	E	1073	1058	51.41
9	E	1073	1058	51.42
10	E	634	625	144.54
10	E	634	625	144.62
11	E	335	330	3.87
11	E	335	330	3.87
12	E	230	227	0.03
12	E	230	227	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.772
C2	0.000	0.000	0.257
H3	0.000	-1.031	2.133
H4	0.892	0.515	2.133
H5	-0.892	0.515	2.133
Cl6	0.000	1.695	-0.364
Cl7	-1.468	-0.848	-0.364
Cl8	1.468	-0.848	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5148	1.0920	1.0920	1.0920	2.7270	2.7270	2.7270
C2	1.5148		2.1403	2.1403	2.1403	1.8056	1.8056	1.8056
H3	1.0920	2.1403		1.7850	1.7850	3.6967	2.9025	2.9025
H4	1.0920	2.1403	1.7850		1.7850	2.9025	3.6967	2.9025
H5	1.0920	2.1403	1.7850	1.7850		2.9025	2.9025	3.6967
Cl6	2.7270	1.8056	3.6967	2.9025	2.9025		2.9364	2.9364
Cl7	2.7270	1.8056	2.9025	3.6967	2.9025	2.9364		2.9364
Cl8	2.7270	1.8056	2.9025	2.9025	3.6967	2.9364	2.9364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.848	C1	C2	Cl7	109.848
C1	C2	Cl8	109.848	C2	C1	H3	109.251
C2	C1	H4	109.251	C2	C1	H5	109.251
H3	C1	H4	109.691	H3	C1	H5	109.691
H4	C1	H5	109.691	Cl6	C2	Cl7	109.091
Cl6	C2	Cl8	109.091	Cl7	C2	Cl8	109.091

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

using model chemistry: B97D3/cc-pVTZ

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	-0.192
2	C	0.066
3	H	0.114
4	H	0.114
5	H	0.114
6	Cl	-0.072
7	Cl	-0.072
8	Cl	-0.072

	x	y	z
x	9.678	0.000	0.000
y	0.000	9.678	-0.000
z	0.000	-0.000	8.148

<r²>	220.296
(<r²>)^1/2	14.842

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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