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	hartrees
Energy at 0K	-1481.472934
Energy at 298.15K	-1481.478537
Nuclear repulsion energy	414.830477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3098	1.07
2	A'	3388	3024	2.66
3	A'	3349	2989	1.83
4	A'	1616	1442	3.67
5	A'	1411	1260	9.19
6	A'	1327	1184	1.56
7	A'	1264	1128	13.67
8	A'	1081	965	0.26
9	A'	915	817	9.37
10	A'	874	780	3.84
11	A'	818	730	64.18
12	A'	395	352	0.14
13	A'	343	306	0.40
14	A'	156	140	8.65
15	A'	99	88	4.25
16	A"	3470	3096	1.17
17	A"	3350	2989	0.16
18	A"	1603	1431	2.80
19	A"	1466	1309	0.22
20	A"	1354	1209	11.65
21	A"	1206	1076	0.00
22	A"	1165	1040	0.07
23	A"	908	810	4.72
24	A"	837	747	6.52
25	A"	249	222	7.45
26	A"	236	210	8.23
27	A"	36	32	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.600	0.000
C2	-0.319	0.287	1.325
C3	-0.319	0.287	-1.325
Cl4	0.761	2.440	0.000
Cl5	-0.319	-1.514	-1.720
Cl6	-0.319	-1.514	1.720
H7	1.447	0.115	0.000
H8	0.178	0.798	-2.171
H9	0.178	0.798	2.171
H10	-1.372	0.618	-1.258
H11	-1.372	0.618	1.258

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5640	1.5640	1.8666	2.8315	2.8315	1.1088	2.1967	2.1967	2.2148	2.2148
C2	1.5640		2.6506	2.7491	3.5379	1.8441	2.2153	3.5678	1.1056	2.8094	1.1058
C3	1.5640	2.6506		2.7491	1.8441	3.5379	2.2153	1.1056	3.5678	1.1058	2.8094
Cl4	1.8666	2.7491	2.7491		4.4453	4.4453	2.4243	2.7837	2.7837	3.0748	3.0748
Cl5	2.8315	3.5379	1.8441	4.4453		3.4392	2.9553	2.4075	4.5526	2.4222	3.8107
Cl6	2.8315	1.8441	3.5379	4.4453	3.4392		2.9553	4.5526	2.4075	3.8107	2.4222
H7	1.1088	2.2153	2.2153	2.4243	2.9553	2.9553		2.6057	2.6057	3.1285	3.1285
H8	2.1967	3.5678	1.1056	2.7837	2.4075	4.5526	2.6057		4.3414	1.8078	3.7674
H9	2.1967	1.1056	3.5678	2.7837	4.5526	2.4075	2.6057	4.3414		3.7674	1.8078
H10	2.2148	2.8094	1.1058	3.0748	2.4222	3.8107	3.1285	1.8078	3.7674		2.5165
H11	2.2148	1.1058	2.8094	3.0748	3.8107	2.4222	3.1285	3.7674	1.8078	2.5165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.104	C1	C2	H9	109.544
C1	C2	H11	110.944	C1	C3	Cl5	112.104
C1	C3	H8	109.544	C1	C3	H10	110.944
C2	C1	C3	115.859	C2	C1	Cl4	106.188
C2	C1	H7	110.811	C3	C1	Cl4	106.188
C3	C1	H7	110.811	Cl4	C1	H7	106.328
Cl5	C3	H8	106.712	Cl5	C3	H10	107.753
Cl6	C2	H9	106.712	Cl6	C2	H11	107.753
H8	C3	H10	109.668	H9	C2	H11	109.668

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

using model chemistry: B3LYP/STO-3G

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	-0.006
2	C	-0.099
3	C	-0.099
4	Cl	-0.148
5	Cl	-0.132
6	Cl	-0.132
7	H	0.130
8	H	0.125
9	H	0.125
10	H	0.118
11	H	0.118

	x	y	z	Total
	-0.327	1.893	0.000	1.921
CHELPG
AIM
ESP

	x	y	z
x	2.617	0.737	0.000
y	0.737	7.818	0.000
z	0.000	0.000	3.341

<r²>	375.131
(<r²>)^1/2	19.368

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

using model chemistry: B3LYP/STO-3G

States and conformations

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