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	hartrees
Energy at 0K	-1498.081327
Energy at 298.15K	-1498.087175
HF Energy	-1498.081327
Nuclear repulsion energy	421.789879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3062	0.92
2	A'	3124	3023	2.09
3	A'	3096	2995	10.85
4	A'	1496	1447	5.29
5	A'	1329	1286	13.30
6	A'	1272	1231	2.04
7	A'	1200	1161	16.78
8	A'	1038	1004	1.12
9	A'	866	838	11.26
10	A'	785	759	3.97
11	A'	685	662	117.99
12	A'	392	379	0.22
13	A'	329	318	0.61
14	A'	163	157	6.31
15	A'	105	102	2.45
16	A"	3161	3058	0.07
17	A"	3096	2995	0.07
18	A"	1477	1429	7.90
19	A"	1386	1341	0.03
20	A"	1290	1248	3.26
21	A"	1155	1118	0.45
22	A"	1108	1072	0.23
23	A"	866	838	3.77
24	A"	721	698	15.75
25	A"	252	244	12.72
26	A"	244	236	0.08
27	A"	20	19	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.432	0.568	0.000
C2	-0.305	0.279	1.301
C3	-0.305	0.279	-1.301
Cl4	0.725	2.378	0.000
Cl5	-0.305	-1.473	-1.740
Cl6	-0.305	-1.473	1.740
H7	1.418	0.113	0.000
H8	0.185	0.791	-2.121
H9	0.185	0.791	2.121
H10	-1.342	0.598	-1.243
H11	-1.342	0.598	1.243

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5228	1.5228	1.8341	2.7813	2.7813	1.0857	2.1475	2.1475	2.1660	2.1660
C2	1.5228		2.6023	2.6758	3.5101	1.8063	2.1650	3.4951	1.0838	2.7659	1.0866
C3	1.5228	2.6023		2.6758	1.8063	3.5101	2.1650	1.0838	3.4951	1.0866	2.7659
Cl4	1.8341	2.6758	2.6758		4.3498	4.3498	2.3690	2.7040	2.7040	2.9975	2.9975
Cl5	2.7813	3.5101	1.8063	4.3498		3.4807	2.9171	2.3475	4.5033	2.3693	3.7771
Cl6	2.7813	1.8063	3.5101	4.3498	3.4807		2.9171	4.5033	2.3475	3.7771	2.3693
H7	1.0857	2.1650	2.1650	2.3690	2.9171	2.9171		2.5458	2.5458	3.0651	3.0651
H8	2.1475	3.4951	1.0838	2.7040	2.3475	4.5033	2.5458		4.2429	1.7716	3.6996
H9	2.1475	1.0838	3.4951	2.7040	4.5033	2.3475	2.5458	4.2429		3.6996	1.7716
H10	2.1660	2.7659	1.0866	2.9975	2.3693	3.7771	3.0651	1.7716	3.6996		2.4861
H11	2.1660	1.0866	2.7659	2.9975	3.7771	2.3693	3.0651	3.6996	1.7716	2.4861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.054	C1	C2	H9	109.804
C1	C2	H11	111.114	C1	C3	Cl5	113.054
C1	C3	H8	109.804	C1	C3	H10	111.114
C2	C1	C3	117.403	C2	C1	Cl4	105.333
C2	C1	H7	111.085	C3	C1	Cl4	105.333
C3	C1	H7	111.085	Cl4	C1	H7	105.574
Cl5	C3	H8	105.917	Cl5	C3	H10	107.340
Cl6	C2	H9	105.917	Cl6	C2	H11	107.340
H8	C3	H10	109.425	H9	C2	H11	109.425

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

using model chemistry: B3LYP/aug-cc-pVTZ

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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