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	hartrees
Energy at 0K	-1497.808793
Energy at 298.15K	-1497.814465
Nuclear repulsion energy	417.297702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3078	3.12
2	A'	3053	3037	2.21
3	A'	3024	3007	11.02
4	A'	1450	1442	3.40
5	A'	1279	1272	20.70
6	A'	1226	1220	1.40
7	A'	1152	1146	20.02
8	A'	998	993	1.30
9	A'	836	831	10.38
10	A'	742	738	6.91
11	A'	649	646	120.25
12	A'	378	376	0.19
13	A'	315	313	0.79
14	A'	157	156	6.73
15	A'	102	101	2.40
16	A"	3091	3074	0.44
17	A"	3024	3007	0.13
18	A"	1430	1422	4.51
19	A"	1336	1328	0.06
20	A"	1243	1236	4.83
21	A"	1110	1104	0.68
22	A"	1066	1060	0.45
23	A"	838	834	3.37
24	A"	685	681	17.45
25	A"	242	241	13.86
26	A"	234	233	0.02
27	A"	32	32	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.436	0.571	0.000
C2	-0.308	0.284	1.314
C3	-0.308	0.284	-1.314
Cl4	0.733	2.407	0.000
Cl5	-0.308	-1.490	-1.756
Cl6	-0.308	-1.490	1.756
H7	1.432	0.114	0.000
H8	0.187	0.797	-2.145
H9	0.187	0.797	2.145
H10	-1.357	0.603	-1.257
H11	-1.357	0.603	1.257

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5369	1.5369	1.8606	2.8079	2.8079	1.0962	2.1711	2.1711	2.1892	2.1892
C2	1.5369		2.6283	2.7052	3.5463	1.8291	2.1875	3.5317	1.0945	2.7948	1.0973
C3	1.5369	2.6283		2.7052	1.8291	3.5463	2.1875	1.0945	3.5317	1.0973	2.7948
Cl4	1.8606	2.7052	2.7052		4.4000	4.4000	2.3970	2.7372	2.7372	3.0337	3.0337
Cl5	2.8079	3.5463	1.8291	4.4000		3.5120	2.9477	2.3725	4.5491	2.3938	3.8156
Cl6	2.8079	1.8291	3.5463	4.4000	3.5120		2.9477	4.5491	2.3725	3.8156	2.3938
H7	1.0962	2.1875	2.1875	2.3970	2.9477	2.9477		2.5725	2.5725	3.0979	3.0979
H8	2.1711	3.5317	1.0945	2.7372	2.3725	4.5491	2.5725		4.2898	1.7912	3.7406
H9	2.1711	1.0945	3.5317	2.7372	4.5491	2.3725	2.5725	4.2898		3.7406	1.7912
H10	2.1892	2.7948	1.0973	3.0337	2.3938	3.8156	3.0979	1.7912	3.7406		2.5137
H11	2.1892	1.0973	2.7948	3.0337	3.8156	2.3938	3.0979	3.7406	1.7912	2.5137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.784	C1	C2	H9	110.058
C1	C2	H11	111.328	C1	C3	Cl5	112.784
C1	C3	H8	110.058	C1	C3	H10	111.328
C2	C1	C3	117.537	C2	C1	Cl4	105.144
C2	C1	H7	111.256	C3	C1	Cl4	105.144
C3	C1	H7	111.256	Cl4	C1	H7	105.381
Cl5	C3	H8	105.731	Cl5	C3	H10	107.111
Cl6	C2	H9	105.731	Cl6	C2	H11	107.111
H8	C3	H10	109.624	H9	C2	H11	109.624

All results from a given calculation for C₃H₅Cl₃ (Propane, 1,2,3-trichloro-)

using model chemistry: BLYP/6-31G(2df,p)

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	0.039
2	C	-0.146
3	C	-0.146
4	Cl	-0.184
5	Cl	-0.159
6	Cl	-0.159
7	H	0.147
8	H	0.159
9	H	0.159
10	H	0.145
11	H	0.145

	x	y	z	Total
	-0.246	1.581	0.000	1.600
CHELPG
AIM
ESP

	x	y	z
x	7.842	1.245	0.000
y	1.245	13.857	0.000
z	0.000	0.000	9.875

<r²>	373.777
(<r²>)^1/2	19.333

All results from a given calculation for C3H5Cl3 (Propane, 1,2,3-trichloro-)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₅Cl₃ (Propane, 1,2,3-trichloro-)