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	hartrees
Energy at 0K	-1038.050000
Energy at 298.15K	-1038.056915
HF Energy	-1037.754958
Nuclear repulsion energy	277.105059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3056	2.43
2	A	3153	3025	10.72
3	A	3144	3016	13.51
4	A	3124	2998	2.23
5	A	3115	2988	4.31
6	A	3065	2941	8.44
7	A	1511	1450	6.21
8	A	1505	1444	6.24
9	A	1493	1432	4.79
10	A	1424	1366	10.91
11	A	1387	1331	1.33
12	A	1314	1261	2.02
13	A	1269	1217	10.24
14	A	1221	1172	22.14
15	A	1155	1108	1.25
16	A	1092	1048	4.26
17	A	1040	997	18.53
18	A	924	886	2.97
19	A	879	843	1.49
20	A	748	717	26.39
21	A	678	650	61.07
22	A	412	395	0.88
23	A	351	337	2.11
24	A	281	270	0.35
25	A	251	241	0.32
26	A	206	198	6.59
27	A	111	107	4.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.552	-0.672	0.338
Cl2	-2.238	-0.175	-0.080
H3	-0.440	-1.697	0.004
H4	-0.463	-0.620	1.418
C5	0.447	0.241	-0.343
H6	0.324	0.188	-1.420
Cl7	2.083	-0.495	-0.017
C8	0.429	1.670	0.147
H9	-0.543	2.113	-0.062
H10	0.609	1.710	1.220
H11	1.196	2.254	-0.356

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8063	1.0831	1.0852	1.5147	2.1445	2.6651	2.5472	2.8139	2.7937	3.4785
Cl2	1.8063		2.3568	2.3646	2.7289	2.9138	4.3330	3.2510	2.8470	3.6537	4.2146
H3	1.0831	2.3568		1.7771	2.1586	2.4828	2.7950	3.4804	3.8115	3.7666	4.2910
H4	1.0852	2.3646	1.7771		2.1611	3.0545	2.9260	2.7678	3.1097	2.5735	3.7632
C5	1.5147	2.7289	2.1586	2.1611		1.0857	1.8232	1.5114	2.1362	2.1515	2.1482
H6	2.1445	2.9138	2.4828	3.0545	1.0857		2.3509	2.1599	2.5102	3.0610	2.4821
Cl7	2.6651	4.3330	2.7950	2.9260	1.8232	2.3509		2.7291	3.7009	2.9266	2.9078
C8	2.5472	3.2510	3.4804	2.7678	1.5114	2.1599	2.7291		1.0888	1.0886	1.0866
H9	2.8139	2.8470	3.8115	3.1097	2.1362	2.5102	3.7009	1.0888		1.7705	1.7690
H10	2.7937	3.6537	3.7666	2.5735	2.1515	3.0610	2.9266	1.0886	1.7705		1.7671
H11	3.4785	4.2146	4.2910	3.7632	2.1482	2.4821	2.9078	1.0866	1.7690	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.017	C1	C5	Cl7	105.589
C1	C5	C8	114.646	Cl2	C1	H3	106.608
Cl2	C1	H4	107.072	Cl2	C1	C5	110.201
H3	C1	H4	110.085	H3	C1	C5	111.301
H4	C1	C5	111.376	C5	C8	H9	109.408
C5	C8	H10	110.632	C5	C8	H11	110.489
H6	C5	Cl7	104.990	H6	C5	C8	111.486
Cl7	C5	C8	109.500	H9	C8	H10	108.803
H9	C8	H11	108.813	H10	C8	H11	108.653

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.092
2	Cl	-0.191
3	H	0.150
4	H	0.136
5	C	-0.015
6	H	0.147
7	Cl	-0.199
8	C	-0.275
9	H	0.117
10	H	0.104
11	H	0.119

	x	y	z	Total
	0.015	0.567	0.106	0.577
CHELPG
AIM
ESP

	x	y	z
x	11.588	-0.667	0.313
y	-0.667	8.254	-0.157
z	0.313	-0.157	6.939

<r²>	242.746
(<r²>)^1/2	15.580

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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