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	hartrees
Energy at 0K	-1497.269452
Energy at 298.15K	-1497.275246
Nuclear repulsion energy	421.216868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3070	2.81
2	A'	3051	3023	3.58
3	A'	3026	2999	12.71
4	A'	1437	1424	7.05
5	A'	1295	1283	18.42
6	A'	1237	1226	2.01
7	A'	1171	1161	20.68
8	A'	1015	1006	3.69
9	A'	851	843	14.31
10	A'	771	764	4.50
11	A'	682	676	121.35
12	A'	381	378	0.06
13	A'	325	323	0.64
14	A'	159	158	6.89
15	A'	110	109	2.39
16	A"	3095	3067	0.47
17	A"	3027	3000	0.08
18	A"	1417	1404	8.15
19	A"	1340	1328	0.05
20	A"	1256	1244	1.28
21	A"	1126	1116	0.61
22	A"	1092	1083	0.42
23	A"	840	832	5.11
24	A"	714	708	18.58
25	A"	244	242	12.18
26	A"	240	238	0.51
27	A"	35	34	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.437	0.577	0.000
C2	-0.299	0.277	1.305
C3	-0.299	0.277	-1.305
Cl4	0.706	2.393	0.000
Cl5	-0.299	-1.482	-1.729
Cl6	-0.299	-1.482	1.729
H7	1.438	0.126	0.000
H8	0.198	0.788	-2.136
H9	0.198	0.788	2.136
H10	-1.346	0.602	-1.249
H11	-1.346	0.602	1.249

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5278	1.5278	1.8364	2.7870	2.7870	1.0979	2.1598	2.1598	2.1767	2.1767
C2	1.5278		2.6101	2.6818	3.5069	1.8088	2.1777	3.5143	1.0952	2.7791	1.0980
C3	1.5278	2.6101		2.6818	1.8088	3.5069	2.1777	1.0952	3.5143	1.0980	2.7791
Cl4	1.8364	2.6818	2.6818		4.3604	4.3604	2.3824	2.7197	2.7197	2.9962	2.9962
Cl5	2.7870	3.5069	1.8088	4.3604		3.4585	2.9311	2.3588	4.5100	2.3811	3.7823
Cl6	2.7870	1.8088	3.5069	4.3604	3.4585		2.9311	4.5100	2.3588	3.7823	2.3811
H7	1.0979	2.1777	2.1777	2.3824	2.9311	2.9311		2.5569	2.5569	3.0881	3.0881
H8	2.1598	3.5143	1.0952	2.7197	2.3588	4.5100	2.5569		4.2723	1.7911	3.7251
H9	2.1598	1.0952	3.5143	2.7197	4.5100	2.3588	2.5569	4.2723		3.7251	1.7911
H10	2.1767	2.7791	1.0980	2.9962	2.3811	3.7823	3.0881	1.7911	3.7251		2.4971
H11	2.1767	1.0980	2.7791	2.9962	3.7823	2.3811	3.0881	3.7251	1.7911	2.4971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.019	C1	C2	H9	109.750
C1	C2	H11	110.924	C1	C3	Cl5	113.019
C1	C3	H8	109.750	C1	C3	H10	110.924
C2	C1	C3	117.340	C2	C1	Cl4	105.347
C2	C1	H7	111.015	C3	C1	Cl4	105.347
C3	C1	H7	111.015	Cl4	C1	H7	105.800
Cl5	C3	H8	106.013	Cl5	C3	H10	107.468
Cl6	C2	H9	106.013	Cl6	C2	H11	107.468
H8	C3	H10	109.499	H9	C2	H11	109.499

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

using model chemistry: PBEPBE/6-311G**

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	-0.319
2	C	-0.287
3	C	-0.287
4	Cl	-0.051
5	Cl	-0.059
6	Cl	-0.059
7	H	0.235
8	H	0.218
9	H	0.218
10	H	0.196
11	H	0.196

	x	y	z	Total
	-0.231	1.612	0.000	1.629
CHELPG
AIM
ESP

	x	y	z
x	6.924	1.261	0.000
y	1.261	14.107	0.000
z	0.000	0.000	9.034

<r²>	368.024
(<r²>)^1/2	19.184

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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