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	hartrees
Energy at 0K	-1036.131561
Energy at 298.15K	-1036.138716
Nuclear repulsion energy	276.544874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3345	3046	2.36
2	A	3292	2997	14.61
3	A	3276	2983	18.08
4	A	3267	2975	5.53
5	A	3262	2970	10.53
6	A	3189	2904	12.52
7	A	1599	1456	4.72
8	A	1590	1448	6.54
9	A	1581	1440	5.53
10	A	1532	1395	7.47
11	A	1487	1354	2.25
12	A	1416	1290	2.52
13	A	1357	1236	19.30
14	A	1306	1189	30.93
15	A	1227	1118	1.00
16	A	1169	1064	4.28
17	A	1109	1010	21.50
18	A	980	892	2.51
19	A	930	847	1.89
20	A	790	719	33.39
21	A	711	647	104.73
22	A	439	400	1.10
23	A	377	344	3.30
24	A	302	275	0.41
25	A	265	241	0.37
26	A	222	202	7.48
27	A	115	104	5.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.563	-0.666	0.346
Cl2	-2.246	-0.172	-0.083
H3	-0.455	-1.691	0.016
H4	-0.483	-0.610	1.426
C5	0.450	0.240	-0.336
H6	0.324	0.188	-1.412
Cl7	2.083	-0.506	-0.020
C8	0.454	1.680	0.146
H9	-0.508	2.140	-0.073
H10	0.631	1.726	1.220
H11	1.234	2.243	-0.360

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8061	1.0819	1.0838	1.5211	2.1466	2.6758	2.5644	2.8378	2.8125	3.4916
Cl2	1.8061		2.3506	2.3618	2.7392	2.9158	4.3423	3.2817	2.8923	3.6847	4.2449
H3	1.0819	2.3506		1.7764	2.1612	2.4848	2.8007	3.4929	3.8320	3.7817	4.2973
H4	1.0838	2.3618	1.7764		2.1679	3.0564	2.9472	2.7856	3.1324	2.5966	3.7789
C5	1.5211	2.7392	2.1612	2.1679		1.0840	1.8228	1.5181	2.1440	2.1591	2.1509
H6	2.1466	2.9158	2.4848	3.0564	1.0840		2.3473	2.1608	2.5092	3.0635	2.4814
Cl7	2.6758	4.3423	2.8007	2.9472	1.8228	2.3473		2.7310	3.7036	2.9373	2.8971
C8	2.5644	3.2817	3.4929	2.7856	1.5181	2.1608	2.7310		1.0886	1.0892	1.0874
H9	2.8378	2.8923	3.8320	3.1324	2.1440	2.5092	3.7036	1.0886		1.7720	1.7685
H10	2.8125	3.6847	3.7817	2.5966	2.1591	3.0635	2.9373	1.0892	1.7720		1.7683
H11	3.4916	4.2449	4.2973	3.7789	2.1509	2.4814	2.8971	1.0874	1.7685	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.835	C1	C5	Cl7	105.949
C1	C5	C8	115.082	Cl2	C1	H3	106.239
Cl2	C1	H4	106.951	Cl2	C1	C5	110.535
H3	C1	H4	110.216	H3	C1	C5	111.132
H4	C1	C5	111.551	C5	C8	H9	109.567
C5	C8	H10	110.738	C5	C8	H11	110.191
H6	C5	Cl7	104.839	H6	C5	C8	111.183
Cl7	C5	C8	109.322	H9	C8	H10	108.911
H9	C8	H11	108.727	H10	C8	H11	108.665

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

using model chemistry: HF/aug-cc-pVDZ

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	0.249
2	Cl	-0.129
3	H	0.042
4	H	0.057
5	C	-0.559
6	H	-0.083
7	Cl	-0.160
8	C	0.636
9	H	-0.008
10	H	-0.008
11	H	-0.037

	x	y	z	Total
	0.006	0.638	0.125	0.650
CHELPG
AIM
ESP

	x	y	z
x	11.862	-0.627	0.275
y	-0.627	8.766	-0.089
z	0.275	-0.089	7.704

<r²>	244.104
(<r²>)^1/2	15.624

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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