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	hartrees
Energy at 0K	-1037.761030
Energy at 298.15K	-1037.767796
HF Energy	-1037.761030
Nuclear repulsion energy	274.953770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3062	4.10
2	A	3094	3043	10.12
3	A	3080	3029	10.63
4	A	3050	3000	6.34
5	A	3041	2991	3.48
6	A	3001	2951	7.55
7	A	1477	1453	6.08
8	A	1469	1445	7.41
9	A	1455	1431	5.60
10	A	1388	1365	14.62
11	A	1347	1325	2.22
12	A	1286	1265	2.37
13	A	1237	1217	13.42
14	A	1190	1170	22.08
15	A	1128	1109	2.01
16	A	1067	1049	5.41
17	A	1009	993	22.33
18	A	898	883	4.57
19	A	857	842	1.63
20	A	722	710	32.49
21	A	652	642	66.12
22	A	401	395	1.12
23	A	342	336	2.58
24	A	274	269	0.34
25	A	252	248	0.40
26	A	200	197	7.95
27	A	113	111	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	-0.673	0.340
Cl2	-2.254	-0.176	-0.081
H3	-0.441	-1.714	0.008
H4	-0.466	-0.623	1.434
C5	0.458	0.241	-0.340
H6	0.323	0.193	-1.432
Cl7	2.097	-0.501	-0.018
C8	0.436	1.686	0.147
H9	-0.547	2.134	-0.074
H10	0.611	1.734	1.234
H11	1.214	2.276	-0.360

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8111	1.0990	1.1004	1.5304	2.1622	2.6903	2.5693	2.8378	2.8238	3.5144
Cl2	1.8111		2.3786	2.3860	2.7563	2.9330	4.3635	3.2797	2.8731	3.6862	4.2571
H3	1.0990	2.3786		1.7961	2.1792	2.5083	2.8126	3.5133	3.8502	3.8071	4.3352
H4	1.1004	2.3860	1.7961		2.1795	3.0830	2.9486	2.7931	3.1438	2.5988	3.8013
C5	1.5304	2.7563	2.1792	2.1795		1.1011	1.8276	1.5250	2.1601	2.1751	2.1715
H6	2.1622	2.9330	2.5083	3.0830	1.1011		2.3724	2.1757	2.5237	3.0927	2.5065
Cl7	2.6903	4.3635	2.8126	2.9486	1.8276	2.3724		2.7512	3.7334	2.9616	2.9345
C8	2.5693	3.2797	3.5133	2.7931	1.5250	2.1757	2.7512		1.1026	1.1024	1.1007
H9	2.8378	2.8731	3.8502	3.1438	2.1601	2.5237	3.7334	1.1026		1.7923	1.7897
H10	2.8238	3.6862	3.8071	2.5988	2.1751	3.0927	2.9616	1.1024	1.7923		1.7891
H11	3.5144	4.2571	4.3352	3.8013	2.1715	2.5065	2.9345	1.1007	1.7897	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.423	C1	C5	Cl7	106.142
C1	C5	C8	114.472	Cl2	C1	H3	107.093
Cl2	C1	H4	107.546	Cl2	C1	C5	110.871
H3	C1	H4	109.500	H3	C1	C5	110.885
H4	C1	C5	110.816	C5	C8	H9	109.540
C5	C8	H10	110.732	C5	C8	H11	110.543
H6	C5	Cl7	105.500	H6	C5	C8	110.857
Cl7	C5	C8	109.967	H9	C8	H10	108.745
H9	C8	H11	108.636	H10	C8	H11	108.595

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.395
2	Cl	-0.061
3	H	0.228
4	H	0.220
5	C	-0.240
6	H	0.220
7	Cl	-0.062
8	C	-0.474
9	H	0.196
10	H	0.181
11	H	0.188

	x	y	z	Total
	0.049	0.593	0.092	0.602
CHELPG
AIM
ESP

	x	y	z
x	10.809	-0.768	0.336
y	-0.768	7.094	-0.140
z	0.336	-0.140	5.926

<r²>	245.515
(<r²>)^1/2	15.669

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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