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	hartrees
Energy at 0K	-1038.206458
Energy at 298.15K	-1038.213376
HF Energy	-1038.206458
Nuclear repulsion energy	277.626784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3047	2.29
2	A	3188	3019	7.37
3	A	3177	3008	11.01
4	A	3161	2994	0.79
5	A	3147	2980	4.84
6	A	3091	2927	5.84
7	A	1527	1446	7.30
8	A	1518	1438	5.66
9	A	1505	1425	6.62
10	A	1440	1364	12.77
11	A	1398	1324	2.05
12	A	1342	1271	1.26
13	A	1286	1218	20.06
14	A	1239	1173	20.59
15	A	1169	1107	1.05
16	A	1108	1049	5.39
17	A	1048	993	20.49
18	A	933	883	3.77
19	A	890	843	1.29
20	A	784	742	33.77
21	A	703	666	59.77
22	A	416	394	1.08
23	A	358	339	2.07
24	A	288	273	0.36
25	A	249	236	0.50
26	A	210	199	7.16
27	A	105	100	5.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.585	-0.658	0.327
Cl2	-2.243	-0.161	-0.077
H3	-0.473	-1.691	-0.007
H4	-0.460	-0.629	1.411
C5	0.476	0.228	-0.343
H6	0.331	0.193	-1.425
Cl7	2.061	-0.515	-0.014
C8	0.481	1.681	0.144
H9	-0.471	2.160	-0.086
H10	0.643	1.707	1.224
H11	1.282	2.239	-0.344

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7776	1.0914	1.0920	1.5360	2.1521	2.6717	2.5766	2.8503	2.8119	3.5113
Cl2	1.7776		2.3408	2.3691	2.7596	2.9267	4.3191	3.2949	2.9194	3.6753	4.2728
H3	1.0914	2.3408		1.7720	2.1672	2.4913	2.7943	3.5076	3.8519	3.7830	4.3176
H4	1.0920	2.3691	1.7720		2.1653	3.0570	2.8981	2.7975	3.1654	2.5900	3.7868
C5	1.5360	2.7596	2.1672	2.1653		1.0922	1.7810	1.5326	2.1673	2.1620	2.1669
H6	2.1521	2.9267	2.4913	3.0570	1.0922		2.3427	2.1675	2.5110	3.0677	2.5025
Cl7	2.6717	4.3191	2.7943	2.8981	1.7810	2.3427		2.7098	3.6840	2.9124	2.8806
C8	2.5766	3.2949	3.5076	2.7975	1.5326	2.1675	2.7098		1.0901	1.0931	1.0918
H9	2.8503	2.9194	3.8519	3.1654	2.1673	2.5110	3.6840	1.0901		1.7784	1.7743
H10	2.8119	3.6753	3.7830	2.5900	2.1620	3.0677	2.9124	1.0931	1.7784		1.7750
H11	3.5113	4.2728	4.3176	3.7868	2.1669	2.5025	2.8806	1.0918	1.7743	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.761	C1	C5	Cl7	107.075
C1	C5	C8	114.213	Cl2	C1	H3	106.909
Cl2	C1	H4	108.951	Cl2	C1	C5	112.572
H3	C1	H4	108.503	H3	C1	C5	109.985
H4	C1	C5	109.804	C5	C8	H9	110.314
C5	C8	H10	109.726	C5	C8	H11	110.184
H6	C5	Cl7	106.783	H6	C5	C8	110.208
Cl7	C5	C8	109.498	H9	C8	H10	109.096
H9	C8	H11	108.817	H10	C8	H11	108.669

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

using model chemistry: M06-2X/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	-0.392
2	Cl	-0.066
3	H	0.233
4	H	0.223
5	C	-0.254
6	H	0.226
7	Cl	-0.066
8	C	-0.475
9	H	0.198
10	H	0.180
11	H	0.192

	x	y	z	Total
	0.023	0.544	0.094	0.552
CHELPG
AIM
ESP

	x	y	z
x	10.282	-0.814	0.400
y	-0.814	6.820	-0.149
z	0.400	-0.149	5.860

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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