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	hartrees
Energy at 0K	-1038.459352
Energy at 298.15K	-1038.466206
HF Energy	-1038.459352
Nuclear repulsion energy	275.758186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3061	1.45
2	A	3123	3022	11.09
3	A	3113	3012	12.96
4	A	3100	2999	0.82
5	A	3094	2993	3.29
6	A	3043	2944	8.19
7	A	1500	1451	6.20
8	A	1492	1444	6.44
9	A	1482	1434	4.87
10	A	1417	1371	11.39
11	A	1380	1335	1.31
12	A	1303	1261	2.74
13	A	1258	1217	9.33
14	A	1211	1171	23.78
15	A	1141	1104	1.57
16	A	1082	1047	3.74
17	A	1030	996	20.63
18	A	916	886	2.77
19	A	865	837	1.76
20	A	723	700	25.94
21	A	652	630	74.12
22	A	411	397	0.91
23	A	346	335	2.61
24	A	276	267	0.29
25	A	247	239	0.26
26	A	204	197	6.89
27	A	109	106	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.558	-0.662	0.347
Cl2	-2.253	-0.177	-0.084
H3	-0.444	-1.690	0.024
H4	-0.477	-0.603	1.429
C5	0.449	0.246	-0.336
H6	0.325	0.191	-1.414
Cl7	2.091	-0.506	-0.021
C8	0.447	1.682	0.146
H9	-0.522	2.135	-0.066
H10	0.629	1.731	1.219
H11	1.218	2.257	-0.363

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8149	1.0841	1.0862	1.5186	2.1471	2.6792	2.5583	2.8272	2.8099	3.4899
Cl2	1.8149		2.3610	2.3712	2.7469	2.9243	4.3572	3.2865	2.8886	3.6941	4.2488
H3	1.0841	2.3610		1.7770	2.1625	2.4895	2.7980	3.4900	3.8268	3.7796	4.3002
H4	1.0862	2.3712	1.7770		2.1666	3.0588	2.9509	2.7790	3.1194	2.5916	3.7771
C5	1.5186	2.7469	2.1625	2.1666		1.0866	1.8336	1.5143	2.1406	2.1575	2.1529
H6	2.1471	2.9243	2.4895	3.0588	1.0866		2.3553	2.1608	2.5124	3.0654	2.4837
Cl7	2.6792	4.3572	2.7980	2.9509	1.8336	2.3553		2.7422	3.7155	2.9464	2.9185
C8	2.5583	3.2865	3.4900	2.7790	1.5143	2.1608	2.7422		1.0900	1.0900	1.0880
H9	2.8272	2.8886	3.8268	3.1194	2.1406	2.5124	3.7155	1.0900		1.7713	1.7691
H10	2.8099	3.6941	3.7796	2.5916	2.1575	3.0654	2.9464	1.0900	1.7713		1.7685
H11	3.4899	4.2488	4.3002	3.7771	2.1529	2.4837	2.9185	1.0880	1.7691	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.891	C1	C5	Cl7	105.731
C1	C5	C8	115.030	Cl2	C1	H3	106.312
Cl2	C1	H4	106.948	Cl2	C1	C5	110.668
H3	C1	H4	109.933	H3	C1	C5	111.281
H4	C1	C5	111.483	C5	C8	H9	109.480
C5	C8	H10	110.830	C5	C8	H11	110.581
H6	C5	Cl7	104.604	H6	C5	C8	111.300
Cl7	C5	C8	109.624	H9	C8	H10	108.683
H9	C8	H11	108.629	H10	C8	H11	108.584

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)

using model chemistry: B3LYP/aug-cc-pVTZ

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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All results from a given calculation for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)