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	hartrees
Energy at 0K	-1497.152550
Energy at 298.15K	-1497.158332
Nuclear repulsion energy	420.999198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3056	3.82
2	A'	3065	3014	2.91
3	A'	3037	2987	12.81
4	A'	1466	1442	5.15
5	A'	1316	1294	20.74
6	A'	1252	1231	1.76
7	A'	1186	1167	20.93
8	A'	1026	1009	2.25
9	A'	854	840	13.62
10	A'	779	766	4.78
11	A'	690	679	116.46
12	A'	382	376	0.08
13	A'	327	322	0.66
14	A'	161	158	7.13
15	A'	110	108	2.33
16	A"	3104	3053	0.61
17	A"	3038	2987	0.32
18	A"	1447	1423	8.90
19	A"	1355	1332	0.00
20	A"	1273	1252	2.11
21	A"	1139	1120	0.59
22	A"	1098	1080	0.41
23	A"	847	833	5.13
24	A"	725	713	16.68
25	A"	245	241	13.94
26	A"	241	237	0.06
27	A"	36	35	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.441	0.582	0.000
C2	-0.293	0.272	1.308
C3	-0.293	0.272	-1.308
Cl4	0.686	2.400	0.000
Cl5	-0.293	-1.485	-1.727
Cl6	-0.293	-1.485	1.727
H7	1.448	0.136	0.000
H8	0.204	0.790	-2.140
H9	0.204	0.790	2.140
H10	-1.341	0.607	-1.254
H11	-1.341	0.607	1.254

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5321	1.5321	1.8350	2.7918	2.7918	1.1010	2.1636	2.1636	2.1797	2.1797
C2	1.5321		2.6170	2.6830	3.5078	1.8067	2.1824	3.5229	1.0989	2.7886	1.1014
C3	1.5321	2.6170		2.6830	1.8067	3.5078	2.1824	1.0989	3.5229	1.1014	2.7886
Cl4	1.8350	2.6830	2.6830		4.3631	4.3631	2.3890	2.7215	2.7215	2.9834	2.9834
Cl5	2.7918	3.5078	1.8067	4.3631		3.4547	2.9398	2.3650	4.5147	2.3869	3.7897
Cl6	2.7918	1.8067	3.5078	4.3631	3.4547		2.9398	4.5147	2.3650	3.7897	2.3869
H7	1.1010	2.1824	2.1824	2.3890	2.9398	2.9398		2.5605	2.5605	3.0943	3.0943
H8	2.1636	3.5229	1.0989	2.7215	2.3650	4.5147	2.5605		4.2809	1.7913	3.7344
H9	2.1636	1.0989	3.5229	2.7215	4.5147	2.3650	2.5605	4.2809		3.7344	1.7913
H10	2.1797	2.7886	1.1014	2.9834	2.3869	3.7897	3.0943	1.7913	3.7344		2.5080
H11	2.1797	1.1014	2.7886	2.9834	3.7897	2.3869	3.0943	3.7344	1.7913	2.5080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.218	C1	C2	H9	109.536
C1	C2	H11	110.661	C1	C3	Cl5	113.218
C1	C3	H8	109.536	C1	C3	H10	110.661
C2	C1	C3	117.307	C2	C1	Cl4	105.306
C2	C1	H7	110.899	C3	C1	Cl4	105.306
C3	C1	H7	110.899	Cl4	C1	H7	106.213
Cl5	C3	H8	106.408	Cl5	C3	H10	107.855
Cl6	C2	H9	106.408	Cl6	C2	H11	107.855
H8	C3	H10	109.002	H9	C2	H11	109.002

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.237
2	C	-0.403
3	C	-0.403
4	Cl	-0.043
5	Cl	-0.031
6	Cl	-0.031
7	H	0.240
8	H	0.234
9	H	0.234
10	H	0.220
11	H	0.220

	x	y	z	Total
	-0.189	1.632	0.000	1.643
CHELPG
AIM
ESP

	x	y	z
x	6.639	1.093	0.000
y	1.093	12.943	0.000
z	0.000	0.000	8.448

<r²>	367.439
(<r²>)^1/2	19.169

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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