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	hartrees
Energy at 0K	-1497.220910
Energy at 298.15K	-1497.226671
Nuclear repulsion energy	420.871442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3078	2.56
2	A'	3044	3026	2.59
3	A'	3019	3002	11.68
4	A'	1412	1404	4.78
5	A'	1258	1251	14.96
6	A'	1213	1206	1.83
7	A'	1133	1127	16.70
8	A'	999	993	1.37
9	A'	851	846	13.14
10	A'	771	767	5.05
11	A'	688	684	110.39
12	A'	380	378	0.05
13	A'	326	324	0.61
14	A'	160	159	6.47
15	A'	108	107	1.94
16	A"	3093	3075	0.53
17	A"	3020	3002	0.32
18	A"	1392	1384	6.42
19	A"	1327	1320	0.00
20	A"	1215	1208	2.37
21	A"	1105	1099	0.00
22	A"	1089	1082	1.16
23	A"	829	824	4.67
24	A"	720	716	16.77
25	A"	242	241	12.70
26	A"	240	239	0.18
27	A"	31	31	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.439	0.581	0.000
C2	-0.294	0.274	1.308
C3	-0.294	0.274	-1.308
Cl4	0.689	2.402	0.000
Cl5	-0.294	-1.486	-1.723
Cl6	-0.294	-1.486	1.723
H7	1.452	0.134	0.000
H8	0.210	0.790	-2.144
H9	0.210	0.790	2.144
H10	-1.349	0.607	-1.257
H11	-1.349	0.607	1.257

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5300	1.5300	1.8383	2.7892	2.7892	1.1071	2.1665	2.1665	2.1856	2.1856
C2	1.5300		2.6152	2.6843	3.5049	1.8085	2.1855	3.5263	1.1046	2.7932	1.1074
C3	1.5300	2.6152		2.6843	1.8085	3.5049	2.1855	1.1046	3.5263	1.1074	2.7932
Cl4	1.8383	2.6843	2.6843		4.3653	4.3653	2.3931	2.7248	2.7248	2.9928	2.9928
Cl5	2.7892	3.5049	1.8085	4.3653		3.4466	2.9397	2.3694	4.5159	2.3896	3.7916
Cl6	2.7892	1.8085	3.5049	4.3653	3.4466		2.9397	4.5159	2.3694	3.7916	2.3896
H7	1.1071	2.1855	2.1855	2.3931	2.9397	2.9397		2.5634	2.5634	3.1059	3.1059
H8	2.1665	3.5263	1.1046	2.7248	2.3694	4.5159	2.5634		4.2883	1.8025	3.7458
H9	2.1665	1.1046	3.5263	2.7248	4.5159	2.3694	2.5634	4.2883		3.7458	1.8025
H10	2.1856	2.7932	1.1074	2.9928	2.3896	3.7916	3.1059	1.8025	3.7458		2.5143
H11	2.1856	1.1074	2.7932	2.9928	3.7916	2.3896	3.1059	3.7458	1.8025	2.5143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.067	C1	C2	H9	109.579
C1	C2	H11	110.912	C1	C3	Cl5	113.067
C1	C3	H8	109.579	C1	C3	H10	110.912
C2	C1	C3	117.440	C2	C1	Cl4	105.308
C2	C1	H7	110.918	C3	C1	Cl4	105.308
C3	C1	H7	110.918	Cl4	C1	H7	105.995
Cl5	C3	H8	106.327	Cl5	C3	H10	107.634
Cl6	C2	H9	106.327	Cl6	C2	H11	107.634
H8	C3	H10	109.155	H9	C2	H11	109.155

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.139
2	C	-0.020
3	C	-0.020
4	Cl	-0.086
5	Cl	-0.096
6	Cl	-0.096
7	H	0.088
8	H	0.097
9	H	0.097
10	H	0.086
11	H	0.086

	x	y	z	Total
	-0.183	1.511	0.000	1.522
CHELPG
AIM
ESP

	x	y	z
x	6.791	1.068	0.000
y	1.068	13.098	0.000
z	0.000	0.000	8.665

<r²>	367.174
(<r²>)^1/2	19.162

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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