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	hartrees
Energy at 0K	-1038.321612
Energy at 298.15K	-1038.328548
Nuclear repulsion energy	277.344191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3048	3.16
2	A	3188	3023	10.20
3	A	3177	3013	11.42
4	A	3151	2988	4.31
5	A	3141	2979	4.45
6	A	3093	2933	7.95
7	A	1529	1450	7.48
8	A	1523	1444	6.85
9	A	1508	1430	6.83
10	A	1445	1370	14.10
11	A	1401	1328	1.99
12	A	1345	1275	1.64
13	A	1290	1224	17.02
14	A	1242	1178	20.68
15	A	1170	1109	1.73
16	A	1112	1054	5.74
17	A	1051	997	22.26
18	A	933	885	4.57
19	A	890	844	1.45
20	A	769	729	32.31
21	A	695	659	63.82
22	A	414	393	0.99
23	A	357	338	2.38
24	A	286	271	0.39
25	A	261	247	0.44
26	A	209	198	7.54
27	A	115	109	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	-0.669	0.335
Cl2	-2.236	-0.173	-0.080
H3	-0.443	-1.700	0.002
H4	-0.464	-0.625	1.420
C5	0.454	0.239	-0.340
H6	0.325	0.192	-1.422
Cl7	2.078	-0.499	-0.017
C8	0.436	1.673	0.146
H9	-0.538	2.121	-0.070
H10	0.612	1.720	1.224
H11	1.207	2.259	-0.357

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7954	1.0892	1.0908	1.5202	2.1479	2.6674	2.5527	2.8191	2.8062	3.4901
Cl2	1.7954		2.3562	2.3654	2.7339	2.9140	4.3263	3.2559	2.8541	3.6601	4.2249
H3	1.0892	2.3562		1.7795	2.1637	2.4891	2.7920	3.4884	3.8221	3.7814	4.3040
H4	1.0908	2.3654	1.7795		2.1651	3.0610	2.9225	2.7774	3.1245	2.5872	3.7775
C5	1.5202	2.7339	2.1637	2.1651		1.0915	1.8125	1.5139	2.1438	2.1593	2.1557
H6	2.1479	2.9140	2.4891	3.0610	1.0915		2.3507	2.1605	2.5090	3.0697	2.4877
Cl7	2.6674	4.3263	2.7920	2.9225	1.8125	2.3507		2.7274	3.7021	2.9345	2.9121
C8	2.5527	3.2559	3.4884	2.7774	1.5139	2.1605	2.7274		1.0934	1.0933	1.0915
H9	2.8191	2.8541	3.8221	3.1245	2.1438	2.5090	3.7021	1.0934		1.7767	1.7741
H10	2.8062	3.6601	3.7814	2.5872	2.1593	3.0697	2.9345	1.0933	1.7767		1.7737
H11	3.4901	4.2249	4.3040	3.7775	2.1557	2.4877	2.9121	1.0915	1.7741	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.554	C1	C5	Cl7	105.998
C1	C5	C8	114.562	Cl2	C1	H3	106.974
Cl2	C1	H4	107.558	Cl2	C1	C5	110.814
H3	C1	H4	109.437	H3	C1	C5	110.951
H4	C1	C5	110.967	C5	C8	H9	109.564
C5	C8	H10	110.798	C5	C8	H11	110.612
H6	C5	Cl7	105.382	H6	C5	C8	111.002
Cl7	C5	C8	109.829	H9	C8	H10	108.682
H9	C8	H11	108.577	H10	C8	H11	108.551

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

using model chemistry: mPW1PW91/6-31G*

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	-0.422
2	Cl	-0.062
3	H	0.245
4	H	0.236
5	C	-0.269
6	H	0.239
7	Cl	-0.062
8	C	-0.510
9	H	0.209
10	H	0.193
11	H	0.202

	x	y	z	Total
	0.039	0.581	0.101	0.591
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>	241.797
(<r²>)^1/2	15.550

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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