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	hartrees
Energy at 0K	-1038.398014
Energy at 298.15K	-1038.404953
Nuclear repulsion energy	277.509095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3052	5.00
2	A	3164	3020	14.88
3	A	3154	3010	17.62
4	A	3135	2992	2.66
5	A	3125	2983	6.14
6	A	3074	2933	9.75
7	A	1517	1448	9.73
8	A	1510	1441	6.41
9	A	1493	1425	6.62
10	A	1433	1368	14.20
11	A	1394	1330	2.08
12	A	1341	1280	2.13
13	A	1289	1230	17.29
14	A	1241	1184	20.66
15	A	1167	1113	1.72
16	A	1110	1059	7.64
17	A	1045	997	23.81
18	A	929	887	4.44
19	A	887	846	1.73
20	A	762	727	32.01
21	A	689	657	68.64
22	A	413	394	1.04
23	A	356	340	2.29
24	A	285	272	0.33
25	A	258	246	0.37
26	A	207	197	6.87
27	A	114	108	5.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.560	-0.664	0.340
Cl2	-2.236	-0.173	-0.082
H3	-0.445	-1.694	0.013
H4	-0.470	-0.614	1.424
C5	0.451	0.240	-0.337
H6	0.323	0.188	-1.417
Cl7	2.076	-0.501	-0.019
C8	0.443	1.672	0.145
H9	-0.525	2.129	-0.068
H10	0.621	1.722	1.221
H11	1.215	2.252	-0.359

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7966	1.0866	1.0884	1.5160	2.1434	2.6650	2.5492	2.8232	2.8044	3.4845
Cl2	1.7966		2.3510	2.3619	2.7309	2.9090	4.3247	3.2605	2.8689	3.6678	4.2269
H3	1.0866	2.3510		1.7769	2.1598	2.4851	2.7888	3.4829	3.8247	3.7769	4.2967
H4	1.0884	2.3619	1.7769		2.1627	3.0567	2.9281	2.7733	3.1230	2.5863	3.7723
C5	1.5160	2.7309	2.1598	2.1627		1.0895	1.8137	1.5105	2.1437	2.1568	2.1521
H6	2.1434	2.9090	2.4851	3.0567	1.0895		2.3462	2.1579	2.5118	3.0664	2.4849
Cl7	2.6650	4.3247	2.7888	2.9281	1.8137	2.3462		2.7231	3.6996	2.9319	2.9050
C8	2.5492	3.2605	3.4829	2.7733	1.5105	2.1579	2.7231		1.0915	1.0916	1.0896
H9	2.8232	2.8689	3.8247	3.1230	2.1437	2.5118	3.6996	1.0915		1.7720	1.7681
H10	2.8044	3.6678	3.7769	2.5863	2.1568	3.0664	2.9319	1.0916	1.7720		1.7690
H11	3.4845	4.2269	4.2967	3.7723	2.1521	2.4849	2.9050	1.0896	1.7681	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.622	C1	C5	Cl7	105.989
C1	C5	C8	114.763	Cl2	C1	H3	106.657
Cl2	C1	H4	107.353	Cl2	C1	C5	110.774
H3	C1	H4	109.569	H3	C1	C5	111.098
H4	C1	C5	111.218	C5	C8	H9	109.899
C5	C8	H10	110.941	C5	C8	H11	110.684
H6	C5	Cl7	105.082	H6	C5	C8	111.154
Cl7	C5	C8	109.665	H9	C8	H10	108.524
H9	C8	H11	108.318	H10	C8	H11	108.400

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

using model chemistry: mPW1PW91/6-311G*

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	-0.494
2	Cl	-0.078
3	H	0.302
4	H	0.286
5	C	-0.369
6	H	0.293
7	Cl	-0.071
8	C	-0.623
9	H	0.259
10	H	0.241
11	H	0.254

	x	y	z	Total
	0.052	0.651	0.123	0.665
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	242.230
(<r²>)^1/2	15.564

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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