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	hartrees
Energy at 0K	-1497.857722
Energy at 298.15K	-1497.863391
Nuclear repulsion energy	415.827249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3093	4.30
2	A'	3043	3048	2.50
3	A'	3015	3019	12.72
4	A'	1425	1427	3.61
5	A'	1259	1261	18.62
6	A'	1214	1216	1.54
7	A'	1133	1135	17.92
8	A'	990	991	1.48
9	A'	836	837	10.15
10	A'	736	737	7.81
11	A'	640	641	118.94
12	A'	381	382	0.11
13	A'	312	312	0.93
14	A'	158	158	6.59
15	A'	104	104	2.02
16	A"	3084	3089	0.97
17	A"	3014	3019	0.44
18	A"	1405	1407	4.44
19	A"	1331	1333	0.08
20	A"	1222	1224	4.19
21	A"	1098	1100	0.50
22	A"	1071	1072	0.87
23	A"	832	833	3.54
24	A"	678	679	18.91
25	A"	240	241	13.85
26	A"	233	234	0.04
27	A"	36	36	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.436	0.576	0.000
C2	-0.301	0.282	1.316
C3	-0.301	0.282	-1.316
Cl4	0.712	2.429	0.000
Cl5	-0.301	-1.502	-1.754
Cl6	-0.301	-1.502	1.754
H7	1.448	0.133	0.000
H8	0.203	0.795	-2.152
H9	0.203	0.795	2.152
H10	-1.358	0.605	-1.267
H11	-1.358	0.605	1.267

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5370	1.5370	1.8732	2.8181	2.8181	1.1046	2.1759	2.1759	2.1960	2.1960
C2	1.5370		2.6323	2.7143	3.5512	1.8376	2.1940	3.5421	1.1026	2.8089	1.1056
C3	1.5370	2.6323		2.7143	1.8376	3.5512	2.1940	1.1026	3.5421	1.1056	2.8089
Cl4	1.8732	2.7143	2.7143		4.4226	4.4226	2.4116	2.7502	2.7502	3.0354	3.0354
Cl5	2.8181	3.5512	1.8376	4.4226		3.5080	2.9679	2.3850	4.5595	2.4071	3.8315
Cl6	2.8181	1.8376	3.5512	4.4226	3.5080		2.9679	4.5595	2.3850	3.8315	2.4071
H7	1.1046	2.1940	2.1940	2.4116	2.9679	2.9679		2.5730	2.5730	3.1140	3.1140
H8	2.1759	3.5421	1.1026	2.7502	2.3850	4.5595	2.5730		4.3046	1.8043	3.7629
H9	2.1759	1.1026	3.5421	2.7502	4.5595	2.3850	2.5730	4.3046		3.7629	1.8043
H10	2.1960	2.8089	1.1056	3.0354	2.4071	3.8315	3.1140	1.8043	3.7629		2.5330
H11	2.1960	1.1056	2.8089	3.0354	3.8315	2.4071	3.1140	3.7629	1.8043	2.5330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.943	C1	C2	H9	109.945
C1	C2	H11	111.355	C1	C3	Cl5	112.943
C1	C3	H8	109.945	C1	C3	H10	111.355
C2	C1	C3	117.802	C2	C1	Cl4	105.057
C2	C1	H7	111.255	C3	C1	Cl4	105.057
C3	C1	H7	111.255	Cl4	C1	H7	105.228
Cl5	C3	H8	105.691	Cl5	C3	H10	107.103
Cl6	C2	H9	105.691	Cl6	C2	H11	107.103
H8	C3	H10	109.595	H9	C2	H11	109.595

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

using model chemistry: BLYP/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	-0.070
2	C	0.041
3	C	0.041
4	Cl	-0.110
5	Cl	-0.112
6	Cl	-0.112
7	H	0.059
8	H	0.071
9	H	0.071
10	H	0.060
11	H	0.060

	x	y	z	Total
	-0.206	1.518	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	6.830	1.174	0.000
y	1.174	13.456	0.000
z	0.000	0.000	8.770

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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