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	hartrees
Energy at 0K	-1498.018607
Energy at 298.15K	-1498.024590
Nuclear repulsion energy	424.986801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3051	4.43
2	A'	3154	3011	4.22
3	A'	3125	2982	16.81
4	A'	1507	1438	7.57
5	A'	1374	1312	20.15
6	A'	1303	1244	2.41
7	A'	1242	1185	25.12
8	A'	1069	1020	4.10
9	A'	887	847	15.47
10	A'	823	785	2.01
11	A'	730	696	122.62
12	A'	395	377	0.07
13	A'	342	327	0.46
14	A'	165	158	6.98
15	A'	114	109	2.66
16	A"	3193	3048	0.95
17	A"	3125	2982	0.16
18	A"	1486	1418	9.34
19	A"	1408	1344	0.02
20	A"	1329	1268	1.36
21	A"	1188	1134	0.73
22	A"	1140	1088	0.14
23	A"	876	836	5.58
24	A"	762	727	16.33
25	A"	256	244	11.70
26	A"	251	239	0.39
27	A"	34	32	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.435	0.578	0.000
C2	-0.296	0.272	1.297
C3	-0.296	0.272	-1.297
Cl4	0.697	2.372	0.000
Cl5	-0.296	-1.469	-1.713
Cl6	-0.296	-1.469	1.713
H7	1.427	0.128	0.000
H8	0.195	0.780	-2.121
H9	0.195	0.780	2.121
H10	-1.333	0.600	-1.244
H11	-1.333	0.600	1.244

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5198	1.5198	1.8131	2.7669	2.7669	1.0886	2.1444	2.1444	2.1623	2.1623
C2	1.5198		2.5933	2.6605	3.4764	1.7893	2.1611	3.4904	1.0862	2.7638	1.0888
C3	1.5198	2.5933		2.6605	1.7893	3.4764	2.1611	1.0862	3.4904	1.0888	2.7638
Cl4	1.8131	2.6605	2.6605		4.3208	4.3208	2.3590	2.6994	2.6994	2.9682	2.9682
Cl5	2.7669	3.4764	1.7893	4.3208		3.4256	2.9074	2.3375	4.4719	2.3606	3.7545
Cl6	2.7669	1.7893	3.4764	4.3208	3.4256		2.9074	4.4719	2.3375	3.7545	2.3606
H7	1.0886	2.1611	2.1611	2.3590	2.9074	2.9074		2.5380	2.5380	3.0638	3.0638
H8	2.1444	3.4904	1.0862	2.6994	2.3375	4.4719	2.5380		4.2428	1.7714	3.7007
H9	2.1444	1.0862	3.4904	2.6994	4.4719	2.3375	2.5380	4.2428		3.7007	1.7714
H10	2.1623	2.7638	1.0888	2.9682	2.3606	3.7545	3.0638	1.7714	3.7007		2.4884
H11	2.1623	1.0888	2.7638	2.9682	3.7545	2.3606	3.0638	3.7007	1.7714	2.4884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.220	C1	C2	H9	109.626
C1	C2	H11	110.886	C1	C3	Cl5	113.220
C1	C3	H8	109.626	C1	C3	H10	110.886
C2	C1	C3	117.116	C2	C1	Cl4	105.591
C2	C1	H7	110.807	C3	C1	Cl4	105.591
C3	C1	H7	110.807	Cl4	C1	H7	106.066
Cl5	C3	H8	106.165	Cl5	C3	H10	107.705
Cl6	C2	H9	106.165	Cl6	C2	H11	107.705
H8	C3	H10	109.059	H9	C2	H11	109.059

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

using model chemistry: mPW1PW91/6-311G*

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	-0.366
2	C	-0.497
3	C	-0.497
4	Cl	-0.048
5	Cl	-0.049
6	Cl	-0.049
7	H	0.316
8	H	0.309
9	H	0.309
10	H	0.286
11	H	0.286

	x	y	z	Total
	-0.233	1.659	0.000	1.675
CHELPG
AIM
ESP

<r²>	362.046
(<r²>)^1/2	19.028

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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