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	hartrees
Energy at 0K	-1458.512580
Energy at 298.15K	-1458.516055
Nuclear repulsion energy	353.032104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2979	3.10
2	A₁	1384	1376	7.43
3	A₁	1023	1017	25.78
4	A₁	490	487	12.80
5	A₁	328	326	0.81
6	A₂	301	299	0.00
7	E	3078	3062	3.49
7	E	3078	3062	3.49
8	E	1449	1441	3.56
8	E	1449	1441	3.56
9	E	1071	1065	56.44
9	E	1071	1065	56.45
10	E	620	617	158.59
10	E	620	617	158.58
11	E	332	330	4.33
11	E	332	330	4.33
12	E	227	226	0.04
12	E	227	226	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.791
C2	0.000	0.000	0.262
H3	0.000	-1.036	2.159
H4	0.897	0.518	2.159
H5	-0.897	0.518	2.159
Cl6	0.000	1.720	-0.369
Cl7	-1.490	-0.860	-0.369
Cl8	1.490	-0.860	-0.369

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5292	1.0992	1.0992	1.0992	2.7610	2.7610	2.7610
C2	1.5292		2.1612	2.1612	2.1612	1.8320	1.8320	1.8320
H3	1.0992	2.1612		1.7944	1.7944	3.7394	2.9389	2.9389
H4	1.0992	2.1612	1.7944		1.7944	2.9389	3.7394	2.9389
H5	1.0992	2.1612	1.7944	1.7944		2.9389	2.9389	3.7394
Cl6	2.7610	1.8320	3.7394	2.9389	2.9389		2.9793	2.9793
Cl7	2.7610	1.8320	2.9389	3.7394	2.9389	2.9793		2.9793
Cl8	2.7610	1.8320	2.9389	2.9389	3.7394	2.9793	2.9793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.132	C1	C2	Cl7	110.132
C1	C2	Cl8	110.132	C2	C1	H3	109.532
C2	C1	H4	109.532	C2	C1	H5	109.532
H3	C1	H4	109.411	H3	C1	H5	109.411
H4	C1	H5	109.411	Cl6	C2	Cl7	108.802
Cl6	C2	Cl8	108.802	Cl7	C2	Cl8	108.802

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

using model chemistry: BLYP/6-31+G**

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	-0.515
2	C	-0.134
3	H	0.188
4	H	0.188
5	H	0.188
6	Cl	0.028
7	Cl	0.028
8	Cl	0.028

<r²>	226.382
(<r²>)^1/2	15.046

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

using model chemistry: BLYP/6-31+G**

States and conformations

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