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	hartrees
Energy at 0K	-147.811551
Energy at 298.15K	-147.818247
Nuclear repulsion energy	142.792370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3111	8.55
2	A	3176	3053	25.61
3	A	3161	3039	9.62
4	A	3147	3025	5.11
5	A	3146	3024	10.82
6	A	3058	2940	10.52
7	A	1520	1461	11.51
8	A	1509	1451	11.88
9	A	1497	1439	10.31
10	A	1444	1388	21.27
11	A	1392	1338	1.43
12	A	1316	1265	2.67
13	A	1264	1215	8.49
14	A	1218	1171	20.05
15	A	1172	1127	3.51
16	A	1083	1041	5.32
17	A	1047	1006	23.07
18	A	930	894	6.12
19	A	880	846	2.27
20	A	677	651	20.78
21	A	606	583	76.88
22	A	407	391	1.02
23	A	332	319	4.39
24	A	263	253	0.34
25	A	235	226	0.30
26	A	194	186	10.58
27	A	100	96	7.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.713	-0.772	0.300
Cl2	-2.385	-0.002	-0.157
H3	-0.764	-1.799	-0.060
H4	-0.657	-0.736	1.388
C5	0.406	0.022	-0.368
H6	0.322	-0.018	-1.455
Cl7	1.996	-0.997	-0.009
C8	0.614	1.442	0.147
H9	-0.278	2.044	-0.069
H10	0.784	1.448	1.230
H11	1.475	1.907	-0.343

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8963	1.0892	1.0905	1.5256	2.1725	2.7357	2.5861	2.8729	2.8343	3.5185
Cl2	1.8963		2.4213	2.4316	2.7983	3.0016	4.4945	3.3419	2.9373	3.7504	4.3097
H3	1.0892	2.4213		1.7997	2.1861	2.5095	2.8748	3.5282	3.8732	3.8212	4.3395
H4	1.0905	2.4316	1.7997		2.1879	3.0917	3.0097	2.8108	3.1613	2.6211	3.8117
C5	1.5256	2.7983	2.1861	2.1879		1.0915	1.9222	1.5253	2.1554	2.1743	2.1678
H6	2.1725	3.0016	2.5095	3.0917	1.0915		2.4189	2.1876	2.5560	3.0936	2.5047
Cl7	2.7357	4.4945	2.8748	3.0097	1.9222	2.4189		2.8084	3.7978	2.9968	2.9701
C8	2.5861	3.3419	3.5282	2.8108	1.5253	2.1876	2.8084		1.0974	1.0959	1.0944
H9	2.8729	2.9373	3.8732	3.1613	2.1554	2.5560	3.7978	1.0974		1.7807	1.7796
H10	2.8343	3.7504	3.8212	2.6211	2.1743	3.0936	2.9968	1.0959	1.7807		1.7781
H11	3.5185	4.3097	4.3395	3.8117	2.1678	2.5047	2.9701	1.0944	1.7796	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.136	C1	C5	Cl7	104.431
C1	C5	C8	115.912	Cl2	C1	H3	105.159
Cl2	C1	H4	105.820	Cl2	C1	C5	109.245
H3	C1	H4	111.315	H3	C1	C5	112.369
H4	C1	C5	112.438	C5	C8	H9	109.455
C5	C8	H10	111.036	C5	C8	H11	110.607
H6	C5	Cl7	103.292	H6	C5	C8	112.378
Cl7	C5	C8	108.550	H9	C8	H10	108.565
H9	C8	H11	108.572	H10	C8	H11	108.545

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

using model chemistry: B3LYP/LANL2DZ

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	-0.480
2	Cl	-0.093
3	H	0.277
4	H	0.263
5	C	-0.232
6	H	0.268
7	Cl	-0.101
8	C	-0.567
9	H	0.222
10	H	0.215
11	H	0.228

	x	y	z	Total
	0.137	0.705	0.141	0.732
CHELPG
AIM
ESP

	x	y	z
x	9.986	-1.873	0.663
y	-1.873	6.437	-0.379
z	0.663	-0.379	4.758

<r²>	150.495
(<r²>)^1/2	12.268

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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