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	hartrees
Energy at 0K	-64.734998
Energy at 298.15K	-64.740780
Nuclear repulsion energy	126.527769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3081	12.46
2	A'	3152	3044	4.23
3	A'	3114	3007	22.53
4	A'	1489	1438	5.77
5	A'	1336	1290	22.51
6	A'	1259	1216	1.92
7	A'	1201	1159	25.79
8	A'	1037	1001	2.86
9	A'	861	832	12.85
10	A'	783	756	3.72
11	A'	686	663	134.31
12	A'	382	369	0.24
13	A'	324	313	0.69
14	A'	161	156	7.59
15	A'	107	103	2.53
16	A"	3185	3076	3.12
17	A"	3113	3007	1.24
18	A"	1470	1420	5.77
19	A"	1379	1332	0.02
20	A"	1288	1244	4.91
21	A"	1143	1104	0.85
22	A"	1108	1070	0.11
23	A"	853	824	5.85
24	A"	722	697	17.23
25	A"	247	238	14.87
26	A"	240	232	0.09
27	A"	34	33	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.466	0.483	0.000
C2	-0.286	0.193	1.318
C3	-0.286	0.193	-1.318
Cl4	0.744	2.317	0.000
Cl5	-0.286	-1.583	-1.752
Cl6	-0.286	-1.583	1.752
H7	1.464	0.027	0.000
H8	0.212	0.705	-2.150
H9	0.212	0.705	2.150
H10	-1.334	0.517	-1.257
H11	-1.334	0.517	1.257

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5449	1.5449	1.8544	2.8111	2.8111	1.0972	2.1761	2.1761	2.1960	2.1960
C2	1.5449		2.6358	2.7035	3.5459	1.8275	2.1968	3.5407	1.0967	2.7990	1.0990
C3	1.5449	2.6358		2.7035	1.8275	3.5459	2.1968	1.0967	3.5407	1.0990	2.7990
Cl4	1.8544	2.7035	2.7035		4.3971	4.3971	2.4003	2.7393	2.7393	3.0229	3.0229
Cl5	2.8111	3.5459	1.8275	4.3971		3.5031	2.9532	2.3746	4.5499	2.3982	3.8155
Cl6	2.8111	1.8275	3.5459	4.3971	3.5031		2.9532	4.5499	2.3746	3.8155	2.3982
H7	1.0972	2.1968	2.1968	2.4003	2.9532	2.9532		2.5783	2.5783	3.1064	3.1064
H8	2.1761	3.5407	1.0967	2.7393	2.3746	4.5499	2.5783		4.2999	1.7957	3.7463
H9	2.1761	1.0967	3.5407	2.7393	4.5499	2.3746	2.5783	4.2999		3.7463	1.7957
H10	2.1960	2.7990	1.0990	3.0229	2.3982	3.8155	3.1064	1.7957	3.7463		2.5141
H11	2.1960	1.0990	2.7990	3.0229	3.8155	2.3982	3.1064	3.7463	1.7957	2.5141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	112.659	C1	C2	H9	109.770
C1	C2	H11	111.193	C1	C3	Cl5	112.659
C1	C3	H8	109.770	C1	C3	H10	111.193
C2	C1	C3	117.093	C2	C1	Cl4	105.007
C2	C1	H7	111.369	C3	C1	Cl4	105.007
C3	C1	H7	111.369	Cl4	C1	H7	105.958
Cl5	C3	H8	105.874	Cl5	C3	H10	107.434
Cl6	C2	H9	105.874	Cl6	C2	H11	107.434
H8	C3	H10	109.740	H9	C2	H11	109.740

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

using model chemistry: B3LYP/CEP-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	-0.094
2	C	-0.315
3	C	-0.315
4	Cl	-0.152
5	Cl	-0.122
6	Cl	-0.122
7	H	0.257
8	H	0.224
9	H	0.224
10	H	0.208
11	H	0.208

	x	y	z	Total
	-0.237	1.711	0.000	1.727
CHELPG
AIM
ESP

	x	y	z
x	6.238	1.159	0.000
y	1.159	13.700	0.000
z	0.000	0.000	8.137

<r²>	192.479
(<r²>)^1/2	13.874

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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