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	hartrees
Energy at 0K	-1038.274687
Energy at 298.15K	-1038.281456
Nuclear repulsion energy	269.543587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3109	2.43
2	A	3168	3048	14.22
3	A	3155	3035	5.86
4	A	3148	3028	2.50
5	A	3138	3018	5.10
6	A	3064	2947	6.80
7	A	1541	1483	8.80
8	A	1533	1475	8.79
9	A	1520	1462	9.73
10	A	1465	1409	15.95
11	A	1413	1359	2.25
12	A	1320	1270	3.92
13	A	1277	1228	9.16
14	A	1227	1180	32.48
15	A	1172	1128	2.87
16	A	1094	1052	5.08
17	A	1056	1016	20.99
18	A	939	903	4.89
19	A	881	848	2.23
20	A	672	646	22.27
21	A	604	581	94.33
22	A	418	402	1.08
23	A	336	323	4.49
24	A	265	255	0.22
25	A	249	239	0.43
26	A	197	189	10.83
27	A	108	104	7.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.533	-0.681	0.348
Cl2	-2.319	-0.191	-0.080
H3	-0.432	-1.707	0.004
H4	-0.465	-0.622	1.433
C5	0.428	0.264	-0.347
H6	0.330	0.199	-1.431
Cl7	2.167	-0.499	-0.021
C8	0.424	1.698	0.149
H9	-0.554	2.148	-0.056
H10	0.607	1.742	1.227
H11	1.191	2.287	-0.359

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.9013	1.0872	1.0888	1.5164	2.1634	2.7310	2.5716	2.8577	2.8184	3.5044
Cl2	1.9013		2.4224	2.4325	2.7979	2.9987	4.4974	3.3387	2.9309	3.7435	4.3061
H3	1.0872	2.4224		1.7947	2.1792	2.5039	2.8661	3.5140	3.8576	3.8044	4.3268
H4	1.0888	2.4325	1.7947		2.1795	3.0829	3.0087	2.7964	3.1465	2.6038	3.7968
C5	1.5164	2.7979	2.1792	2.1795		1.0902	1.9267	1.5172	2.1443	2.1666	2.1622
H6	2.1634	2.9987	2.5039	3.0829	1.0902		2.4189	2.1801	2.5434	3.0861	2.5007
Cl7	2.7310	4.4974	2.8661	3.0087	1.9267	2.4189		2.8097	3.7963	3.0020	2.9719
C8	2.5716	3.3387	3.5140	2.7964	1.5172	2.1801	2.8097		1.0958	1.0945	1.0926
H9	2.8577	2.9309	3.8576	3.1465	2.1443	2.5434	3.7963	1.0958		1.7781	1.7761
H10	2.8184	3.7435	3.8044	2.6038	2.1666	3.0861	3.0020	1.0945	1.7781		1.7758
H11	3.5044	4.3061	4.3268	3.7968	2.1622	2.5007	2.9719	1.0926	1.7761	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.136	C1	C5	Cl7	104.332
C1	C5	C8	115.927	Cl2	C1	H3	105.017
Cl2	C1	H4	105.647	Cl2	C1	C5	109.385
H3	C1	H4	111.126	H3	C1	C5	112.606
H4	C1	C5	112.529	C5	C8	H9	109.232
C5	C8	H10	111.076	C5	C8	H11	110.841
H6	C5	Cl7	103.075	H6	C5	C8	112.435
Cl7	C5	C8	108.761	H9	C8	H10	108.545
H9	C8	H11	108.502	H10	C8	H11	108.578

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

using model chemistry: B3LYP/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	-0.382
2	Cl	-0.058
3	H	0.221
4	H	0.213
5	C	-0.263
6	H	0.214
7	Cl	-0.067
8	C	-0.390
9	H	0.180
10	H	0.163
11	H	0.170

	x	y	z	Total
	0.004	0.753	0.135	0.765
CHELPG
AIM
ESP

	x	y	z
x	11.263	-1.147	0.515
y	-1.147	6.381	-0.188
z	0.515	-0.188	5.261

<r²>	256.401
(<r²>)^1/2	16.013

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

using model chemistry: B3LYP/6-31G

States and conformations

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