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	hartrees
Energy at 0K	-1498.061760
Energy at 298.15K	-1498.067620
HF Energy	-1498.061760
Nuclear repulsion energy	422.545363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3044	1.95
2	A'	3123	3007	2.56
3	A'	3094	2978	12.10
4	A'	1496	1440	5.31
5	A'	1332	1282	15.11
6	A'	1273	1225	1.75
7	A'	1203	1158	18.35
8	A'	1038	1000	1.47
9	A'	867	834	11.36
10	A'	790	760	3.69
11	A'	690	665	113.46
12	A'	392	377	0.18
13	A'	331	318	0.57
14	A'	164	158	6.18
15	A'	107	103	2.40
16	A"	3159	3041	0.39
17	A"	3094	2978	0.00
18	A"	1478	1422	7.97
19	A"	1385	1333	0.02
20	A"	1292	1243	2.38
21	A"	1156	1113	0.66
22	A"	1108	1067	0.29
23	A"	866	834	3.95
24	A"	727	699	14.78
25	A"	254	244	12.33
26	A"	245	236	0.10
27	A"	26	25	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.551	0.000
C2	-0.308	0.273	1.312
C3	-0.308	0.273	-1.312
Cl4	0.738	2.347	0.000
Cl5	-0.308	-1.453	-1.816
Cl6	-0.308	-1.453	1.816
H7	1.407	0.085	0.000
H8	0.183	0.811	-2.115
H9	0.183	0.811	2.115
H10	-1.343	0.603	-1.251
H11	-1.343	0.603	1.251

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5284	1.5284	1.8233	2.8020	2.8020	1.0867	2.1447	2.1447	2.1662	2.1662
C2	1.5284		2.6232	2.6682	3.5720	1.7978	2.1674	3.5034	1.0847	2.7830	1.0874
C3	1.5284	2.6232		2.6682	1.7978	3.5720	2.1674	1.0847	3.5034	1.0874	2.7830
Cl4	1.8233	2.6682	2.6682		4.3398	4.3398	2.3591	2.6727	2.6727	2.9893	2.9893
Cl5	2.8020	3.5720	1.7978	4.3398		3.6318	2.9334	2.3354	4.5626	2.3699	3.8343
Cl6	2.8020	1.7978	3.5720	4.3398	3.6318		2.9334	4.5626	2.3354	3.8343	2.3699
H7	1.0867	2.1674	2.1674	2.3591	2.9334	2.9334		2.5490	2.5490	3.0648	3.0648
H8	2.1447	3.5034	1.0847	2.6727	2.3354	4.5626	2.5490		4.2303	1.7658	3.7015
H9	2.1447	1.0847	3.5034	2.6727	4.5626	2.3354	2.5490	4.2303		3.7015	1.7658
H10	2.1662	2.7830	1.0874	2.9893	2.3699	3.8343	3.0648	1.7658	3.7015		2.5017
H11	2.1662	1.0874	2.7830	2.9893	3.8343	2.3699	3.0648	3.7015	1.7658	2.5017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	114.551	C1	C2	H9	109.140
C1	C2	H11	110.683	C1	C3	Cl5	114.551
C1	C3	H8	109.140	C1	C3	H10	110.683
C2	C1	C3	118.221	C2	C1	Cl4	105.176
C2	C1	H7	110.825	C3	C1	Cl4	105.176
C3	C1	H7	110.825	Cl4	C1	H7	105.513
Cl5	C3	H8	105.550	Cl5	C3	H10	107.904
Cl6	C2	H9	105.550	Cl6	C2	H11	107.904
H8	C3	H10	108.769	H9	C2	H11	108.769

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

using model chemistry: B3LYP/Def2TZVPP

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	0.043
2	C	-0.110
3	C	-0.110
4	Cl	-0.163
5	Cl	-0.146
6	Cl	-0.146
7	H	0.121
8	H	0.141
9	H	0.141
10	H	0.116
11	H	0.116

	x	y	z	Total
	-0.231	1.524	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	8.325	1.094	0.000
y	1.094	14.065	0.000
z	0.000	0.000	10.248

<r²>	365.728
(<r²>)^1/2	19.124

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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