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	hartrees
Energy at 0K	-1489.906204
Energy at 298.15K	-1489.911879
Nuclear repulsion energy	413.966607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3124	0.39
2	A'	3106	3078	0.04
3	A'	3070	3042	3.48
4	A'	1491	1477	11.47
5	A'	1280	1269	13.35
6	A'	1262	1251	3.27
7	A'	1140	1129	11.51
8	A'	998	989	1.65
9	A'	856	848	9.83
10	A'	710	703	3.78
11	A'	641	635	124.95
12	A'	394	390	0.11
13	A'	309	306	0.92
14	A'	159	158	9.72
15	A'	109	108	2.92
16	A"	3148	3119	0.00
17	A"	3071	3043	0.02
18	A"	1467	1454	16.85
19	A"	1367	1354	0.00
20	A"	1253	1242	0.73
21	A"	1135	1125	0.29
22	A"	1101	1091	0.90
23	A"	844	836	6.74
24	A"	656	650	16.45
25	A"	231	229	12.33
26	A"	227	225	5.65
27	A"	38	38	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.572	0.000
C2	-0.294	0.313	1.297
C3	-0.294	0.313	-1.297
Cl4	0.681	2.488	0.000
Cl5	-0.294	-1.543	-1.702
Cl6	-0.294	-1.543	1.702
H7	1.470	0.156	0.000
H8	0.212	0.785	-2.148
H9	0.212	0.785	2.148
H10	-1.346	0.619	-1.234
H11	-1.346	0.619	1.234

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5193	1.5193	1.9299	2.8154	2.8154	1.0981	2.1720	2.1720	2.1832	2.1832
C2	1.5193		2.5942	2.7136	3.5270	1.8993	2.1951	3.5138	1.0966	2.7585	1.0981
C3	1.5193	2.5942		2.7136	1.8993	3.5270	2.1951	1.0966	3.5138	1.0981	2.7585
Cl4	1.9299	2.7136	2.7136		4.4827	4.4827	2.4624	2.7809	2.7809	3.0212	3.0212
Cl5	2.8154	3.5270	1.8993	4.4827		3.4045	2.9821	2.4235	4.5275	2.4492	3.7951
Cl6	2.8154	1.8993	3.5270	4.4827	3.4045		2.9821	4.5275	2.4235	3.7951	2.4492
H7	1.0981	2.1951	2.1951	2.4624	2.9821	2.9821		2.5677	2.5677	3.1098	3.1098
H8	2.1720	3.5138	1.0966	2.7809	2.4235	4.5275	2.5677		4.2958	1.8142	3.7276
H9	2.1720	1.0966	3.5138	2.7809	4.5275	2.4235	2.5677	4.2958		3.7276	1.8142
H10	2.1832	2.7585	1.0981	3.0212	2.4492	3.7951	3.1098	1.8142	3.7276		2.4685
H11	2.1832	1.0981	2.7585	3.0212	3.7951	2.4492	3.1098	3.7276	1.8142	2.4685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.395	C1	C2	H9	111.236
C1	C2	H11	112.049	C1	C3	Cl5	110.395
C1	C3	H8	111.236	C1	C3	H10	112.049
C2	C1	C3	117.249	C2	C1	Cl4	103.118
C2	C1	H7	113.008	C3	C1	Cl4	103.118
C3	C1	H7	113.008	Cl4	C1	H7	105.504
Cl5	C3	H8	104.789	Cl5	C3	H10	106.514
Cl6	C2	H9	104.789	Cl6	C2	H11	106.514
H8	C3	H10	111.504	H9	C2	H11	111.504

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

using model chemistry: PBEPBE/3-21G

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	-0.388
2	C	-0.544
3	C	-0.544
4	Cl	-0.006
5	Cl	0.006
6	Cl	0.006
7	H	0.311
8	H	0.298
9	H	0.298
10	H	0.282
11	H	0.282

	x	y	z	Total
	-0.215	1.964	0.000	1.975
CHELPG
AIM
ESP

	x	y	z
x	5.424	1.314	0.000
y	1.314	13.773	0.000
z	0.000	0.000	7.242

<r²>	378.693
(<r²>)^1/2	19.460

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

using model chemistry: PBEPBE/3-21G

States and conformations

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