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	hartrees
Energy at 0K	-1037.850659
Energy at 298.15K	-1037.857425
Nuclear repulsion energy	275.064558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3071	3.42
2	A	3074	3046	10.63
3	A	3058	3030	12.17
4	A	3035	3008	4.71
5	A	3026	2999	3.55
6	A	2983	2955	7.54
7	A	1447	1434	6.94
8	A	1440	1426	7.64
9	A	1424	1411	5.27
10	A	1363	1350	15.16
11	A	1330	1318	1.72
12	A	1267	1256	2.62
13	A	1223	1212	12.30
14	A	1176	1165	20.85
15	A	1120	1110	1.91
16	A	1055	1045	7.01
17	A	996	987	23.77
18	A	890	882	4.51
19	A	849	842	1.78
20	A	714	707	32.25
21	A	644	639	70.50
22	A	398	395	1.13
23	A	340	337	2.58
24	A	272	270	0.34
25	A	249	246	0.31
26	A	198	196	7.33
27	A	111	110	4.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.559	-0.667	0.344
Cl2	-2.257	-0.178	-0.082
H3	-0.443	-1.704	0.013
H4	-0.472	-0.610	1.437
C5	0.451	0.248	-0.339
H6	0.326	0.191	-1.429
Cl7	2.095	-0.506	-0.019
C8	0.445	1.686	0.146
H9	-0.536	2.140	-0.063
H10	0.631	1.736	1.229
H11	1.216	2.274	-0.369

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8173	1.0955	1.0977	1.5244	2.1593	2.6840	2.5660	2.8361	2.8231	3.5084
Cl2	1.8173		2.3724	2.3831	2.7528	2.9355	4.3647	3.2899	2.8862	3.7035	4.2605
H3	1.0955	2.3724		1.7965	2.1758	2.5023	2.8071	3.5077	3.8461	3.8035	4.3274
H4	1.0977	2.3831	1.7965		2.1776	3.0808	2.9537	2.7896	3.1330	2.6002	3.7988
C5	1.5244	2.7528	2.1758	2.1776		1.0986	1.8369	1.5181	2.1519	2.1690	2.1659
H6	2.1593	2.9355	2.5023	3.0808	1.0986		2.3671	2.1748	2.5311	3.0893	2.5007
Cl7	2.6840	4.3647	2.8071	2.9537	1.8369	2.3671		2.7496	3.7323	2.9549	2.9369
C8	2.5660	3.2899	3.5077	2.7896	1.5181	2.1748	2.7496		1.1008	1.1003	1.0981
H9	2.8361	2.8862	3.8461	3.1330	2.1519	2.5311	3.7323	1.1008		1.7875	1.7842
H10	2.8231	3.7035	3.8035	2.6002	2.1690	3.0893	2.9549	1.1003	1.7875		1.7856
H11	3.5084	4.2605	4.3274	3.7988	2.1659	2.5007	2.9369	1.0981	1.7842	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.755	C1	C5	Cl7	105.602
C1	C5	C8	115.005	Cl2	C1	H3	106.421
Cl2	C1	H4	107.084	Cl2	C1	C5	110.629
H3	C1	H4	110.000	H3	C1	C5	111.250
H4	C1	C5	111.262	C5	C8	H9	109.482
C5	C8	H10	110.854	C5	C8	H11	110.745
H6	C5	Cl7	104.672	H6	C5	C8	111.424
Cl7	C5	C8	109.719	H9	C8	H10	108.600
H9	C8	H11	108.467	H10	C8	H11	108.631

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

using model chemistry: PBEPBE/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	-0.297
2	Cl	-0.087
3	H	0.212
4	H	0.198
5	C	-0.336
6	H	0.214
7	Cl	-0.074
8	C	-0.274
9	H	0.153
10	H	0.141
11	H	0.151

	x	y	z	Total
	0.050	0.676	0.123	0.689
CHELPG
AIM
ESP

	x	y	z
x	11.866	-0.845	0.369
y	-0.845	7.775	-0.208
z	0.369	-0.208	6.275

<r²>	246.172
(<r²>)^1/2	15.690

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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