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	hartrees
Energy at 0K	-64.744923
Energy at 298.15K	-64.750735
Nuclear repulsion energy	126.776999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3070	8.46
2	A'	3127	3031	4.14
3	A'	3092	2997	20.59
4	A'	1500	1454	4.67
5	A'	1344	1303	27.44
6	A'	1270	1231	2.22
7	A'	1209	1172	27.24
8	A'	1039	1007	2.51
9	A'	859	833	12.56
10	A'	782	758	5.26
11	A'	686	665	132.70
12	A'	385	374	0.21
13	A'	325	315	0.66
14	A'	161	156	7.34
15	A'	107	104	2.47
16	A"	3163	3066	2.24
17	A"	3090	2996	0.56
18	A"	1480	1435	7.26
19	A"	1388	1346	0.01
20	A"	1298	1258	3.39
21	A"	1154	1118	1.01
22	A"	1102	1069	0.11
23	A"	862	836	3.50
24	A"	722	700	17.93
25	A"	246	239	14.82
26	A"	240	232	0.06
27	A"	31	30	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.460	0.485	0.000
C2	-0.283	0.191	1.316
C3	-0.283	0.191	-1.316
Cl4	0.735	2.318	0.000
Cl5	-0.283	-1.583	-1.749
Cl6	-0.283	-1.583	1.749
H7	1.455	0.035	0.000
H8	0.214	0.702	-2.141
H9	0.214	0.702	2.141
H10	-1.325	0.514	-1.260
H11	-1.325	0.514	1.260

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5390	1.5390	1.8540	2.8080	2.8080	1.0920	2.1663	2.1663	2.1852	2.1852
C2	1.5390		2.6313	2.7001	3.5410	1.8263	2.1849	3.5295	1.0902	2.7972	1.0932
C3	1.5390	2.6313		2.7001	1.8263	3.5410	2.1849	1.0902	3.5295	1.0932	2.7972
Cl4	1.8540	2.7001	2.7001		4.3947	4.3947	2.3944	2.7330	2.7330	3.0144	3.0144
Cl5	2.8080	3.5410	1.8263	4.3947		3.4977	2.9485	2.3708	4.5387	2.3926	3.8127
Cl6	2.8080	1.8263	3.5410	4.3947	3.4977		2.9485	4.5387	2.3708	3.8127	2.3926
H7	1.0920	2.1849	2.1849	2.3944	2.9485	2.9485		2.5633	2.5633	3.0897	3.0897
H8	2.1663	3.5295	1.0902	2.7330	2.3708	4.5387	2.5633		4.2825	1.7836	3.7377
H9	2.1663	1.0902	3.5295	2.7330	4.5387	2.3708	2.5633	4.2825		3.7377	1.7836
H10	2.1852	2.7972	1.0932	3.0144	2.3926	3.8127	3.0897	1.7836	3.7377		2.5194
H11	2.1852	1.0932	2.7972	3.0144	3.8127	2.3926	3.0897	3.7377	1.7836	2.5194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.836	C1	C2	H9	109.784
C1	C2	H11	111.107	C1	C3	Cl5	112.836
C1	C3	H8	109.784	C1	C3	H10	111.107
C2	C1	C3	117.499	C2	C1	Cl4	105.083
C2	C1	H7	111.157	C3	C1	Cl4	105.083
C3	C1	H7	111.157	Cl4	C1	H7	105.811
Cl5	C3	H8	105.988	Cl5	C3	H10	107.404
Cl6	C2	H9	105.988	Cl6	C2	H11	107.404
H8	C3	H10	109.548	H9	C2	H11	109.548

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

using model chemistry: B3LYP/CEP-121G*

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	-0.092
2	C	-0.357
3	C	-0.357
4	Cl	-0.115
5	Cl	-0.099
6	Cl	-0.099
7	H	0.238
8	H	0.232
9	H	0.232
10	H	0.208
11	H	0.208

	x	y	z	Total
	-0.224	1.641	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	7.457	1.133	0.000
y	1.133	13.926	0.000
z	0.000	0.000	9.357

<r²>	192.124
(<r²>)^1/2	13.861

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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