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	hartrees
Energy at 0K	-1038.189550
Energy at 298.15K	-1038.196449
Nuclear repulsion energy	276.597119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3056	3.61
2	A	3169	3031	10.96
3	A	3157	3021	12.34
4	A	3131	2996	4.89
5	A	3123	2987	4.06
6	A	3075	2942	8.36
7	A	1521	1456	7.22
8	A	1515	1449	6.75
9	A	1501	1436	6.56
10	A	1436	1374	13.70
11	A	1392	1332	2.03
12	A	1335	1278	1.89
13	A	1282	1226	16.82
14	A	1234	1180	20.51
15	A	1160	1110	1.92
16	A	1104	1056	5.57
17	A	1043	998	22.30
18	A	926	886	4.50
19	A	882	844	1.51
20	A	757	724	31.24
21	A	684	655	65.98
22	A	412	394	1.01
23	A	353	338	2.49
24	A	283	270	0.38
25	A	259	247	0.43
26	A	207	198	7.66
27	A	114	109	5.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.562	-0.669	0.336
Cl2	-2.243	-0.174	-0.080
H3	-0.444	-1.701	0.004
H4	-0.467	-0.624	1.424
C5	0.455	0.242	-0.339
H6	0.326	0.193	-1.424
Cl7	2.083	-0.502	-0.017
C8	0.440	1.678	0.146
H9	-0.535	2.127	-0.069
H10	0.618	1.727	1.225
H11	1.212	2.264	-0.360

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8014	1.0907	1.0923	1.5227	2.1514	2.6736	2.5587	2.8253	2.8142	3.4971
Cl2	1.8014		2.3609	2.3705	2.7420	2.9220	4.3391	3.2684	2.8662	3.6749	4.2379
H3	1.0907	2.3609		1.7820	2.1677	2.4935	2.7971	3.4954	3.8298	3.7904	4.3118
H4	1.0923	2.3705	1.7820		2.1696	3.0665	2.9316	2.7847	3.1309	2.5966	3.7867
C5	1.5227	2.7420	2.1677	2.1696		1.0931	1.8189	1.5161	2.1465	2.1633	2.1592
H6	2.1514	2.9220	2.4935	3.0665	1.0931		2.3558	2.1637	2.5132	3.0748	2.4907
Cl7	2.6736	4.3391	2.7971	2.9316	1.8189	2.3558		2.7346	3.7107	2.9424	2.9197
C8	2.5587	3.2684	3.4954	2.7847	1.5161	2.1637	2.7346		1.0950	1.0949	1.0931
H9	2.8253	2.8662	3.8298	3.1309	2.1465	2.5132	3.7107	1.0950		1.7790	1.7763
H10	2.8142	3.6749	3.7904	2.5966	2.1633	3.0748	2.9424	1.0949	1.7790		1.7762
H11	3.4971	4.2379	4.3118	3.7867	2.1592	2.4907	2.9197	1.0931	1.7763	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.566	C1	C5	Cl7	105.939
C1	C5	C8	114.706	Cl2	C1	H3	106.850
Cl2	C1	H4	107.463	Cl2	C1	C5	110.873
H3	C1	H4	109.437	H3	C1	C5	111.006
H4	C1	C5	111.058	C5	C8	H9	109.532
C5	C8	H10	110.864	C5	C8	H11	110.642
H6	C5	Cl7	105.257	H6	C5	C8	111.004
Cl7	C5	C8	109.831	H9	C8	H10	108.660
H9	C8	H11	108.545	H10	C8	H11	108.540

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.414	-0.303
2	Cl	-0.065	-0.130
3	H	0.241	0.175
4	H	0.232	0.195
5	C	-0.258	0.077
6	H	0.235	0.144
7	Cl	-0.065	-0.182
8	C	-0.502	-0.369
9	H	0.206	0.130
10	H	0.190	0.139
11	H	0.199	0.123

	x	y	z	Total
	0.043	0.591	0.103	0.601
CHELPG
AIM
ESP	-0.006	0.581	0.104	0.590

	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>	243.038
(<r²>)^1/2	15.590

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

using model chemistry: B3PW91/6-31G*

States and conformations

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