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	hartrees
Energy at 0K	-1038.127893
Energy at 298.15K	-1038.134713
Nuclear repulsion energy	271.217013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3101	2.02
2	A	3180	3045	13.14
3	A	3166	3032	7.36
4	A	3154	3020	0.72
5	A	3150	3016	3.40
6	A	3071	2941	6.83
7	A	1538	1473	10.55
8	A	1530	1465	9.92
9	A	1516	1452	11.57
10	A	1461	1399	20.80
11	A	1412	1352	1.67
12	A	1328	1271	2.68
13	A	1282	1228	8.88
14	A	1233	1181	27.16
15	A	1184	1134	3.02
16	A	1102	1055	6.08
17	A	1059	1014	23.29
18	A	943	903	6.11
19	A	890	853	2.02
20	A	695	666	25.28
21	A	628	601	83.89
22	A	417	400	1.03
23	A	341	327	3.97
24	A	269	258	0.33
25	A	250	240	0.43
26	A	198	190	10.62
27	A	109	105	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.535	-0.679	0.344
Cl2	-2.301	-0.188	-0.080
H3	-0.430	-1.706	-0.000
H4	-0.460	-0.624	1.430
C5	0.431	0.260	-0.346
H6	0.328	0.198	-1.431
Cl7	2.149	-0.497	-0.020
C8	0.422	1.690	0.149
H9	-0.557	2.138	-0.056
H10	0.606	1.734	1.227
H11	1.187	2.282	-0.359

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8817	1.0882	1.0896	1.5138	2.1596	2.7143	2.5624	2.8455	2.8114	3.4968
Cl2	1.8817		2.4104	2.4203	2.7813	2.9808	4.4611	3.3158	2.9077	3.7219	4.2833
H3	1.0882	2.4104		1.7937	2.1746	2.4993	2.8487	3.5046	3.8466	3.7967	4.3187
H4	1.0896	2.4203	1.7937		2.1748	3.0788	2.9872	2.7878	3.1377	2.5956	3.7890
C5	1.5138	2.7813	2.1746	2.1748		1.0913	1.9058	1.5129	2.1411	2.1626	2.1586
H6	2.1596	2.9808	2.4993	3.0788	1.0913		2.4064	2.1752	2.5369	3.0824	2.4964
Cl7	2.7143	4.4611	2.8487	2.9872	1.9058	2.4064		2.7916	3.7768	2.9853	2.9604
C8	2.5624	3.3158	3.5046	2.7878	1.5129	2.1752	2.7916		1.0957	1.0943	1.0926
H9	2.8455	2.9077	3.8466	3.1377	2.1411	2.5369	3.7768	1.0957		1.7779	1.7754
H10	2.8114	3.7219	3.7967	2.5956	2.1626	3.0824	2.9853	1.0943	1.7779		1.7756
H11	3.4968	4.2833	4.3187	3.7890	2.1586	2.4964	2.9604	1.0926	1.7754	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.942	C1	C5	Cl7	104.490
C1	C5	C8	115.685	Cl2	C1	H3	105.365
Cl2	C1	H4	105.994	Cl2	C1	C5	109.514
H3	C1	H4	110.896	H3	C1	C5	112.350
H4	C1	C5	112.281	C5	C8	H9	109.284
C5	C8	H10	111.071	C5	C8	H11	110.849
H6	C5	Cl7	103.456	H6	C5	C8	112.268
Cl7	C5	C8	108.947	H9	C8	H10	108.551
H9	C8	H11	108.454	H10	C8	H11	108.563

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
1	C	-0.453
2	Cl	-0.037
3	H	0.248
4	H	0.240
5	C	-0.332
6	H	0.245
7	Cl	-0.042
8	C	-0.457
9	H	0.204
10	H	0.187
11	H	0.196

	x	y	z	Total
	0.013	0.739	0.132	0.750
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>	253.075
(<r²>)^1/2	15.908

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-)