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	hartrees
Energy at 0K	-1458.599021
Energy at 298.15K	-1458.602696
Nuclear repulsion energy	357.506774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2960	2.26
2	A₁	1442	1385	7.32
3	A₁	1079	1036	22.13
4	A₁	519	499	13.61
5	A₁	346	332	1.58
6	A₂	312	300	0.00
7	E	3169	3043	3.27
7	E	3169	3043	3.27
8	E	1509	1449	3.18
8	E	1509	1449	3.18
9	E	1118	1074	60.62
9	E	1118	1074	60.63
10	E	690	662	145.52
10	E	690	662	145.51
11	E	346	332	1.98
11	E	346	332	1.98
12	E	240	231	0.18
12	E	240	231	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.773
C2	0.000	0.000	0.253
H3	0.000	-1.030	2.138
H4	0.892	0.515	2.138
H5	-0.892	0.515	2.138
Cl6	0.000	1.697	-0.364
Cl7	-1.470	-0.849	-0.364
Cl8	1.470	-0.849	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5201	1.0927	1.0927	1.0927	2.7292	2.7292	2.7292
C2	1.5201		2.1482	2.1482	2.1482	1.8059	1.8059	1.8059
H3	1.0927	2.1482		1.7840	1.7840	3.7012	2.9077	2.9077
H4	1.0927	2.1482	1.7840		1.7840	2.9077	3.7012	2.9077
H5	1.0927	2.1482	1.7840	1.7840		2.9077	2.9077	3.7012
Cl6	2.7292	1.8059	3.7012	2.9077	2.9077		2.9395	2.9395
Cl7	2.7292	1.8059	2.9077	3.7012	2.9077	2.9395		2.9395
Cl8	2.7292	1.8059	2.9077	2.9077	3.7012	2.9395	2.9395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.984	C1	C2	Cl7	109.984
C1	C2	Cl8	109.984	C2	C1	H3	109.512
C2	C1	H4	109.512	C2	C1	H5	109.512
H3	C1	H4	109.430	H3	C1	H5	109.430
H4	C1	H5	109.430	Cl6	C2	Cl7	108.954
Cl6	C2	Cl8	108.954	Cl7	C2	Cl8	108.954

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	AIM	ESP
1	C	-0.420	-0.301	0.029	-0.529
2	C	-0.265	-0.020	0.282	-0.250
3	H	0.197	0.144	0.060	0.226
4	H	0.197	0.143	0.060	0.228
5	H	0.197	0.143	0.060	0.228
6	Cl	0.032	-0.036	-0.164	0.032
7	Cl	0.032	-0.036	-0.164	0.032
8	Cl	0.032	-0.036	-0.164	0.032

	x	y	z	Total
	0.000	0.000	1.992	1.992
CHELPG	0.000	-0.003	2.004	2.004
AIM	0.000	0.000	-0.511	0.511
ESP	-0.003	0.010	2.030	2.030

<r²>	220.863
(<r²>)^1/2	14.861

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

using model chemistry: B3LYP/6-31G*

States and conformations

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