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	hartrees
Energy at 0K	-1038.305879
Energy at 298.15K	-1038.312756
Nuclear repulsion energy	277.426305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3045	2.58
2	A	3139	3018	10.52
3	A	3127	3007	12.20
4	A	3106	2986	3.29
5	A	3096	2977	3.67
6	A	3050	2933	8.13
7	A	1491	1433	5.96
8	A	1483	1426	7.45
9	A	1472	1416	5.36
10	A	1407	1353	13.48
11	A	1373	1320	1.16
12	A	1299	1249	1.55
13	A	1254	1206	8.41
14	A	1208	1161	21.06
15	A	1150	1106	1.44
16	A	1081	1040	4.83
17	A	1028	988	20.97
18	A	916	881	3.67
19	A	872	838	1.36
20	A	748	719	29.99
21	A	677	651	59.49
22	A	406	391	0.85
23	A	348	335	2.22
24	A	279	268	0.41
25	A	249	239	0.30
26	A	202	194	6.91
27	A	111	106	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.559	-0.662	0.342
Cl2	-2.237	-0.175	-0.082
H3	-0.442	-1.692	0.017
H4	-0.472	-0.609	1.426
C5	0.451	0.242	-0.335
H6	0.323	0.189	-1.415
Cl7	2.077	-0.502	-0.019
C8	0.442	1.674	0.145
H9	-0.532	2.122	-0.059
H10	0.631	1.723	1.218
H11	1.207	2.256	-0.368

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7981	1.0861	1.0880	1.5156	2.1429	2.6650	2.5493	2.8129	2.8062	3.4838
Cl2	1.7981		2.3524	2.3614	2.7314	2.9086	4.3261	3.2626	2.8601	3.6766	4.2242
H3	1.0861	2.3524		1.7773	2.1589	2.4847	2.7854	3.4822	3.8154	3.7761	4.2953
H4	1.0880	2.3614	1.7773		2.1628	3.0562	2.9319	2.7725	3.1086	2.5883	3.7738
C5	1.5156	2.7314	2.1589	2.1628		1.0888	1.8156	1.5104	2.1391	2.1545	2.1512
H6	2.1429	2.9086	2.4847	3.0562	1.0888		2.3457	2.1572	2.5110	3.0637	2.4799
Cl7	2.6650	4.3261	2.7854	2.9319	1.8156	2.3457		2.7264	3.6999	2.9285	2.9130
C8	2.5493	3.2626	3.4822	2.7725	1.5104	2.1572	2.7264		1.0912	1.0909	1.0890
H9	2.8129	2.8601	3.8154	3.1086	2.1391	2.5110	3.6999	1.0912		1.7725	1.7705
H10	2.8062	3.6766	3.7761	2.5883	2.1545	3.0637	2.9285	1.0909	1.7725		1.7694
H11	3.4838	4.2242	4.2953	3.7738	2.1512	2.4799	2.9130	1.0890	1.7705	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.649	C1	C5	Cl7	105.914
C1	C5	C8	114.801	Cl2	C1	H3	106.673
Cl2	C1	H4	107.233	Cl2	C1	C5	110.743
H3	C1	H4	109.658	H3	C1	C5	111.079
H4	C1	C5	111.279	C5	C8	H9	109.561
C5	C8	H10	110.804	C5	C8	H11	110.659
H6	C5	Cl7	104.959	H6	C5	C8	111.156
Cl7	C5	C8	109.777	H9	C8	H10	108.636
H9	C8	H11	108.601	H10	C8	H11	108.522

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	-0.094
2	Cl	-0.170
3	H	0.142
4	H	0.131
5	C	-0.051
6	H	0.139
7	Cl	-0.172
8	C	-0.247
9	H	0.110
10	H	0.101
11	H	0.112

<r²>	241.842
(<r²>)^1/2	15.551

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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