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	hartrees
Energy at 0K	-1451.572080
Energy at 298.15K	-1451.575734
Nuclear repulsion energy	351.546215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2959	0.00
2	A₁	1481	1414	26.05
3	A₁	1107	1057	32.29
4	A₁	499	476	15.84
5	A₁	327	312	2.32
6	A₂	314	300	0.00
7	E	3189	3044	0.03
7	E	3189	3044	0.03
8	E	1538	1468	6.03
8	E	1538	1468	6.03
9	E	1151	1098	80.45
9	E	1151	1098	80.44
10	E	694	663	142.62
10	E	694	662	142.64
11	E	341	326	0.86
11	E	341	326	0.86
12	E	231	220	0.62
12	E	231	220	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.777
C2	0.000	0.000	0.277
H3	0.000	-1.030	2.141
H4	0.892	0.515	2.141
H5	-0.892	0.515	2.141
Cl6	0.000	1.733	-0.368
Cl7	-1.501	-0.867	-0.368
Cl8	1.501	-0.867	-0.368

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5001	1.0926	1.0926	1.0926	2.7576	2.7576	2.7576
C2	1.5001		2.1297	2.1297	2.1297	1.8493	1.8493	1.8493
H3	1.0926	2.1297		1.7845	1.7845	3.7323	2.9279	2.9279
H4	1.0926	2.1297	1.7845		1.7845	2.9279	3.7323	2.9279
H5	1.0926	2.1297	1.7845	1.7845		2.9279	2.9279	3.7323
Cl6	2.7576	1.8493	3.7323	2.9279	2.9279		3.0022	3.0022
Cl7	2.7576	1.8493	2.9279	3.7323	2.9279	3.0022		3.0022
Cl8	2.7576	1.8493	2.9279	2.9279	3.7323	3.0022	3.0022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.400	C1	C2	Cl7	110.400
C1	C2	Cl8	110.400	C2	C1	H3	109.445
C2	C1	H4	109.445	C2	C1	H5	109.445
H3	C1	H4	109.497	H3	C1	H5	109.497
H4	C1	H5	109.497	Cl6	C2	Cl7	108.527
Cl6	C2	Cl8	108.527	Cl7	C2	Cl8	108.527

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

using model chemistry: mPW1PW91/3-21G

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	-0.573
2	C	-0.678
3	H	0.278
4	H	0.278
5	H	0.278
6	Cl	0.139
7	Cl	0.139
8	Cl	0.139

<r²>	228.232
(<r²>)^1/2	15.107

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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