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	hartrees
Energy at 0K	-1498.089348
Energy at 298.15K	-1498.095173
HF Energy	-1498.089348
Nuclear repulsion energy	423.011447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3060	2.58
2	A'	3118	3019	2.52
3	A'	3090	2992	12.81
4	A'	1501	1453	4.59
5	A'	1320	1278	16.05
6	A'	1268	1228	1.78
7	A'	1189	1151	17.30
8	A'	1035	1002	1.22
9	A'	868	840	12.12
10	A'	780	755	4.80
11	A'	694	672	121.20
12	A'	377	365	0.22
13	A'	328	318	0.53
14	A'	155	150	7.45
15	A'	101	98	2.05
16	A"	3157	3057	0.53
17	A"	3090	2992	0.02
18	A"	1482	1435	6.31
19	A"	1386	1342	0.00
20	A"	1280	1239	3.39
21	A"	1147	1111	0.48
22	A"	1112	1077	0.28
23	A"	861	834	3.68
24	A"	724	701	16.88
25	A"	247	239	11.49
26	A"	240	232	2.29
27	A"	33	32	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.440	0.575	0.000
C2	-0.301	0.277	1.300
C3	-0.301	0.277	-1.300
Cl4	0.711	2.375	0.000
Cl5	-0.301	-1.471	-1.716
Cl6	-0.301	-1.471	1.716
H7	1.427	0.119	0.000
H8	0.189	0.788	-2.124
H9	0.189	0.788	2.124
H10	-1.339	0.599	-1.239
H11	-1.339	0.599	1.239

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5259	1.5259	1.8199	2.7717	2.7717	1.0874	2.1488	2.1488	2.1673	2.1673
C2	1.5259		2.6005	2.6677	3.4864	1.7968	2.1680	3.4963	1.0860	2.7615	1.0884
C3	1.5259	2.6005		2.6677	1.7968	3.4864	2.1680	1.0860	3.4963	1.0884	2.7615
Cl4	1.8199	2.6677	2.6677		4.3315	4.3315	2.3668	2.7019	2.7019	2.9814	2.9814
Cl5	2.7717	3.4864	1.7968	4.3315		3.4328	2.9084	2.3472	4.4821	2.3645	3.7542
Cl6	2.7717	1.7968	3.4864	4.3315	3.4328		2.9084	4.4821	2.3472	3.7542	2.3645
H7	1.0874	2.1680	2.1680	2.3668	2.9084	2.9084		2.5473	2.5473	3.0679	3.0679
H8	2.1488	3.4963	1.0860	2.7019	2.3472	4.4821	2.5473		4.2471	1.7758	3.6978
H9	2.1488	1.0860	3.4963	2.7019	4.4821	2.3472	2.5473	4.2471		3.6978	1.7758
H10	2.1673	2.7615	1.0884	2.9814	2.3645	3.7542	3.0679	1.7758	3.6978		2.4770
H11	2.1673	1.0884	2.7615	2.9814	3.7542	2.3645	3.0679	3.6978	1.7758	2.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.809	C1	C2	H9	109.566
C1	C2	H11	110.890	C1	C3	Cl5	112.809
C1	C3	H8	109.566	C1	C3	H10	110.890
C2	C1	C3	116.888	C2	C1	Cl4	105.414
C2	C1	H7	111.008	C3	C1	Cl4	105.414
C3	C1	H7	111.008	Cl4	C1	H7	106.240
Cl5	C3	H8	106.396	Cl5	C3	H10	107.529
Cl6	C2	H9	106.396	Cl6	C2	H11	107.529
H8	C3	H10	109.508	H9	C2	H11	109.508

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.040
2	C	-0.044
3	C	-0.044
4	Cl	-0.169
5	Cl	-0.160
6	Cl	-0.160
7	H	0.141
8	H	0.128
9	H	0.128
10	H	0.110
11	H	0.110

	x	y	z	Total
	-0.224	1.585	0.000	1.601
CHELPG
AIM
ESP

	x	y	z
x	7.966	1.136	0.000
y	1.136	14.121	0.000
z	0.000	0.000	10.051

<r²>	364.379
(<r²>)^1/2	19.089

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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