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	hartrees
Energy at 0K	-1456.605173
Energy at 298.15K	-1456.609077
HF Energy	-1455.916291
Nuclear repulsion energy	361.821660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	2953	2.89
2	A₁	1465	1378	9.23
3	A₁	1129	1062	14.31
4	A₁	547	515	8.69
5	A₁	364	342	1.26
6	A₂	332	313	0.00
7	E	3251	3058	2.45
7	E	3251	3058	2.45
8	E	1519	1429	4.15
8	E	1519	1429	4.15
9	E	1143	1075	53.91
9	E	1143	1075	53.91
10	E	769	723	103.86
10	E	769	723	103.86
11	E	361	339	0.72
11	E	361	339	0.72
12	E	251	237	0.25
12	E	251	237	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.758
C2	0.000	0.000	0.242
H3	0.000	-1.026	2.120
H4	0.888	0.513	2.120
H5	-0.888	0.513	2.120
Cl6	0.000	1.675	-0.360
Cl7	-1.451	-0.838	-0.360
Cl8	1.451	-0.838	-0.360

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5155	1.0878	1.0878	1.0878	2.7001	2.7001	2.7001
C2	1.5155		2.1395	2.1395	2.1395	1.7802	1.7802	1.7802
H3	1.0878	2.1395		1.7766	1.7766	3.6666	2.8790	2.8790
H4	1.0878	2.1395	1.7766		1.7766	2.8790	3.6666	2.8790
H5	1.0878	2.1395	1.7766	1.7766		2.8790	2.8790	3.6666
Cl6	2.7001	1.7802	3.6666	2.8790	2.8790		2.9018	2.9018
Cl7	2.7001	1.7802	2.8790	3.6666	2.8790	2.9018		2.9018
Cl8	2.7001	1.7802	2.8790	2.8790	3.6666	2.9018	2.9018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.765	C1	C2	Cl7	109.765
C1	C2	Cl8	109.765	C2	C1	H3	109.445
C2	C1	H4	109.445	C2	C1	H5	109.445
H3	C1	H4	109.498	H3	C1	H5	109.498
H4	C1	H5	109.498	Cl6	C2	Cl7	109.176
Cl6	C2	Cl8	109.176	Cl7	C2	Cl8	109.176

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

using model chemistry: MP2/6-31+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	ESP
1	C	-0.520	-0.533
2	C	-0.012	-0.297
3	H	0.178	0.229
4	H	0.178	0.229
5	H	0.178	0.229
6	Cl	-0.000	0.048
7	Cl	-0.000	0.048
8	Cl	-0.000	0.048

	x	y	z	Total
	0.000	0.000	1.858	1.858
CHELPG
AIM
ESP	0.003	0.002	1.894	1.894

<r²>	217.012
(<r²>)^1/2	14.731

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

using model chemistry: MP2/6-31+G**

States and conformations

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