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	hartrees
Energy at 0K	-1032.870834
Energy at 298.15K	-1032.877719
HF Energy	-1032.870834
Nuclear repulsion energy	272.536627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3128	0.16
2	A	3192	3075	4.13
3	A	3176	3060	3.13
4	A	3163	3047	0.87
5	A	3158	3042	2.55
6	A	3083	2970	3.03
7	A	1554	1497	9.94
8	A	1548	1491	12.98
9	A	1519	1463	12.88
10	A	1465	1411	26.61
11	A	1411	1359	1.09
12	A	1312	1264	1.56
13	A	1283	1236	5.19
14	A	1226	1181	31.88
15	A	1174	1131	3.97
16	A	1094	1054	5.85
17	A	1060	1021	21.77
18	A	942	907	6.98
19	A	884	851	2.46
20	A	695	670	20.77
21	A	646	622	84.01
22	A	418	403	1.09
23	A	344	331	3.16
24	A	275	265	0.36
25	A	263	253	0.34
26	A	203	196	10.43
27	A	116	112	7.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.562	-0.685	0.308
Cl2	-2.281	-0.172	-0.067
H3	-0.445	-1.708	-0.055
H4	-0.414	-0.673	1.389
C5	0.471	0.230	-0.361
H6	0.321	0.202	-1.443
Cl7	2.121	-0.488	-0.008
C8	0.426	1.676	0.147
H9	-0.551	2.116	-0.067
H10	0.599	1.690	1.228
H11	1.201	2.272	-0.342

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8331	1.0918	1.0918	1.5333	2.1523	2.7086	2.5637	2.8257	2.7990	3.5033
Cl2	1.8331		2.3943	2.4206	2.7972	2.9680	4.4144	3.2849	2.8692	3.6666	4.2634
H3	1.0918	2.3943		1.7770	2.1653	2.4827	2.8415	3.4996	3.8255	3.7791	4.3165
H4	1.0918	2.4206	1.7770		2.1593	3.0544	2.9003	2.7862	3.1489	2.5758	3.7787
C5	1.5333	2.7972	2.1653	2.1593		1.0925	1.8343	1.5330	2.1650	2.1620	2.1687
H6	2.1523	2.9680	2.4827	3.0544	1.0925		2.4036	2.1706	2.5136	3.0703	2.5041
Cl7	2.7086	4.4144	2.8415	2.9003	1.8343	2.4036		2.7531	3.7315	2.9304	2.9291
C8	2.5637	3.2849	3.4996	2.7862	1.5330	2.1706	2.7531		1.0924	1.0948	1.0935
H9	2.8257	2.8692	3.8255	3.1489	2.1650	2.5136	3.7315	1.0924		1.7833	1.7796
H10	2.7990	3.6666	3.7791	2.5758	2.1620	3.0703	2.9304	1.0948	1.7833		1.7797
H11	3.5033	4.2634	4.3165	3.7787	2.1687	2.5041	2.9291	1.0935	1.7796	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.941	C1	C5	Cl7	106.749
C1	C5	C8	113.459	Cl2	C1	H3	107.150
Cl2	C1	H4	109.058	Cl2	C1	C5	112.077
H3	C1	H4	108.940	H3	C1	C5	110.005
H4	C1	C5	109.537	C5	C8	H9	109.963
C5	C8	H10	109.587	C5	C8	H11	110.194
H6	C5	Cl7	107.710	H6	C5	C8	110.402
Cl7	C5	C8	109.367	H9	C8	H10	109.239
H9	C8	H11	109.001	H10	C8	H11	108.832

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

using model chemistry: HSEh1PBE/3-21G

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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