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	hartrees
Energy at 0K	-50.364265
Energy at 298.15K	-50.370925
Nuclear repulsion energy	95.184714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3123	12.78
2	A	3164	3064	38.99
3	A	3149	3050	15.55
4	A	3136	3037	7.70
5	A	3131	3032	11.81
6	A	3054	2958	17.07
7	A	1508	1461	9.82
8	A	1498	1450	9.64
9	A	1484	1437	8.80
10	A	1433	1388	14.95
11	A	1378	1334	1.89
12	A	1304	1262	5.47
13	A	1249	1210	12.59
14	A	1204	1166	28.68
15	A	1158	1121	2.10
16	A	1072	1038	6.39
17	A	1036	1003	24.07
18	A	919	890	6.12
19	A	868	840	2.48
20	A	673	652	23.12
21	A	603	584	94.50
22	A	399	386	0.92
23	A	327	317	4.22
24	A	259	251	0.34
25	A	234	227	0.30
26	A	191	185	11.22
27	A	100	97	7.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.651	-0.768	0.328
Cl2	-2.382	-0.115	-0.143
H3	-0.637	-1.810	-0.013
H4	-0.595	-0.704	1.422
C5	0.422	0.092	-0.368
H6	0.323	0.040	-1.461
Cl7	2.082	-0.838	-0.024
C8	0.550	1.539	0.144
H9	-0.387	2.083	-0.067
H10	0.732	1.557	1.232
H11	1.379	2.056	-0.362

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.9099	1.0956	1.0973	1.5409	2.1906	2.7562	2.6072	2.8908	2.8528	3.5458
Cl2	1.9099		2.4363	2.4477	2.8209	3.0130	4.5244	3.3788	2.9698	3.7931	4.3487
H3	1.0956	2.4363		1.8118	2.2049	2.5369	2.8873	3.5557	3.9011	3.8418	4.3734
H4	1.0973	2.4477	1.8118		2.2070	3.1149	3.0450	2.8234	3.1667	2.6290	3.8335
C5	1.5409	2.8209	2.2049	2.2070		1.0979	1.9340	1.5402	2.1704	2.1917	2.1850
H6	2.1906	3.0130	2.5369	3.1149	1.0979		2.4355	2.2074	2.5731	3.1172	2.5271
Cl7	2.7562	4.5244	2.8873	3.0450	1.9340	2.4355		2.8327	3.8252	3.0225	2.9971
C8	2.6072	3.3788	3.5557	2.8234	1.5402	2.2074	2.8327		1.1042	1.1026	1.1008
H9	2.8908	2.9698	3.9011	3.1667	2.1704	2.5731	3.8252	1.1042		1.7930	1.7911
H10	2.8528	3.7931	3.8418	2.6290	2.1917	3.1172	3.0225	1.1026	1.7930		1.7907
H11	3.5458	4.3487	4.3734	3.8335	2.1850	2.5271	2.9971	1.1008	1.7911	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.112	C1	C5	Cl7	104.394
C1	C5	C8	115.593	Cl2	C1	H3	105.062
Cl2	C1	H4	105.776	Cl2	C1	C5	109.195
H3	C1	H4	111.426	H3	C1	C5	112.403
H4	C1	C5	112.465	C5	C8	H9	109.212
C5	C8	H10	110.974	C5	C8	H11	110.547
H6	C5	Cl7	103.422	H6	C5	C8	112.511
Cl7	C5	C8	108.714	H9	C8	H10	108.688
H9	C8	H11	108.644	H10	C8	H11	108.722

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

using model chemistry: B3LYP/CEP-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	-0.399
2	Cl	-0.097
3	H	0.242
4	H	0.221
5	C	-0.242
6	H	0.236
7	Cl	-0.111
8	C	-0.366
9	H	0.169
10	H	0.162
11	H	0.185

	x	y	z	Total
	0.094	0.837	0.208	0.868
CHELPG
AIM
ESP

	x	y	z
x	11.413	-1.868	0.756
y	-1.868	6.545	-0.401
z	0.756	-0.401	4.869

<r²>	144.739
(<r²>)^1/2	12.031

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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