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	hartrees
Energy at 0K	-1495.062541
Energy at 298.15K	-1495.068757
Nuclear repulsion energy	423.986387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3033	4.41
2	A'	3301	2999	3.69
3	A'	3265	2966	19.69
4	A'	1618	1470	5.12
5	A'	1483	1347	25.17
6	A'	1389	1262	1.07
7	A'	1340	1217	41.82
8	A'	1140	1036	4.25
9	A'	934	849	15.03
10	A'	877	797	2.09
11	A'	761	692	171.90
12	A'	419	381	0.39
13	A'	361	328	0.66
14	A'	178	161	7.92
15	A'	116	106	3.65
16	A"	3333	3028	1.17
17	A"	3262	2964	0.00
18	A"	1598	1452	6.39
19	A"	1520	1381	0.37
20	A"	1426	1296	5.98
21	A"	1268	1152	1.17
22	A"	1195	1085	0.00
23	A"	937	851	4.17
24	A"	802	728	19.92
25	A"	280	254	12.53
26	A"	268	243	0.15
27	A"	21	19	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.433	0.570	0.000
C2	-0.309	0.276	1.300
C3	-0.309	0.276	-1.300
Cl4	0.737	2.359	0.000
Cl5	-0.309	-1.461	-1.735
Cl6	-0.309	-1.461	1.735
H7	1.406	0.108	0.000
H8	0.176	0.783	-2.116
H9	0.176	0.783	2.116
H10	-1.338	0.594	-1.240
H11	-1.338	0.594	1.240

	C1	C2	C3	Cl4	Cl5	Cl6	H7	H8	H9	H10	H11
C1		1.5254	1.5254	1.8146	2.7725	2.7725	1.0775	2.1418	2.1418	2.1618	2.1618
C2	1.5254		2.6003	2.6690	3.4970	1.7906	2.1585	3.4872	1.0759	2.7591	1.0789
C3	1.5254	2.6003		2.6690	1.7906	3.4970	2.1585	1.0759	3.4872	1.0789	2.7591
Cl4	1.8146	2.6690	2.6690		4.3241	4.3241	2.3487	2.6971	2.6971	2.9930	2.9930
Cl5	2.7725	3.4970	1.7906	4.3241		3.4699	2.9004	2.3275	4.4833	2.3511	3.7594
Cl6	2.7725	1.7906	3.4970	4.3241	3.4699		2.9004	4.4833	2.3275	3.7594	2.3511
H7	1.0775	2.1585	2.1585	2.3487	2.9004	2.9004		2.5387	2.5387	3.0501	3.0501
H8	2.1418	3.4872	1.0759	2.6971	2.3275	4.4833	2.5387		4.2314	1.7593	3.6863
H9	2.1418	1.0759	3.4872	2.6971	4.4833	2.3275	2.5387	4.2314		3.6863	1.7593
H10	2.1618	2.7591	1.0789	2.9930	2.3511	3.7594	3.0501	1.7593	3.6863		2.4799
H11	2.1618	1.0789	2.7591	2.9930	3.7594	2.3511	3.0501	3.6863	1.7593	2.4799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	113.214	C1	C2	H9	109.634
C1	C2	H11	111.054	C1	C3	Cl5	113.214
C1	C3	H8	109.634	C1	C3	H10	111.054
C2	C1	C3	116.932	C2	C1	Cl4	105.765
C2	C1	H7	110.870	C3	C1	Cl4	105.765
C3	C1	H7	110.870	Cl4	C1	H7	105.769
Cl5	C3	H8	105.866	Cl5	C3	H10	107.429
Cl6	C2	H9	105.866	Cl6	C2	H11	107.429
H8	C3	H10	109.461	H9	C2	H11	109.461

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

using model chemistry: HF/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	-0.232
2	C	-0.162
3	C	-0.162
4	Cl	-0.115
5	Cl	-0.110
6	Cl	-0.110
7	H	0.199
8	H	0.185
9	H	0.185
10	H	0.162
11	H	0.162

	x	y	z	Total
	-0.326	1.772	0.000	1.802
CHELPG
AIM
ESP

	x	y	z
x	6.299	1.053	0.000
y	1.053	12.843	0.000
z	0.000	0.000	7.905

<r²>	364.842
(<r²>)^1/2	19.101

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

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

States and conformations

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