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	hartrees
Energy at 0K	-1038.350127
Energy at 298.15K	-1038.356977
Nuclear repulsion energy	274.876271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3063	2.16
2	A	3143	3026	12.73
3	A	3133	3016	13.79
4	A	3117	3001	1.19
5	A	3109	2993	4.44
6	A	3055	2941	10.01
7	A	1503	1447	6.88
8	A	1497	1441	7.17
9	A	1485	1430	6.20
10	A	1423	1370	12.77
11	A	1379	1328	1.92
12	A	1321	1271	4.01
13	A	1267	1219	16.72
14	A	1219	1174	23.57
15	A	1143	1101	1.83
16	A	1090	1049	4.83
17	A	1032	993	21.76
18	A	917	883	3.55
19	A	868	836	1.90
20	A	729	702	28.11
21	A	655	631	79.88
22	A	412	397	1.15
23	A	348	335	2.81
24	A	278	268	0.34
25	A	251	242	0.24
26	A	205	197	7.52
27	A	110	106	5.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	-0.669	0.342
Cl2	-2.261	-0.177	-0.082
H3	-0.446	-1.700	0.009
H4	-0.475	-0.619	1.428
C5	0.453	0.246	-0.338
H6	0.329	0.194	-1.422
Cl7	2.100	-0.506	-0.019
C8	0.444	1.687	0.146
H9	-0.529	2.138	-0.068
H10	0.625	1.738	1.224
H11	1.216	2.269	-0.363

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8198	1.0891	1.0910	1.5255	2.1557	2.6900	2.5691	2.8370	2.8245	3.5051
Cl2	1.8198		2.3706	2.3803	2.7588	2.9400	4.3739	3.2937	2.8914	3.7017	4.2609
H3	1.0891	2.3706		1.7837	2.1714	2.4972	2.8122	3.5048	3.8395	3.8001	4.3188
H4	1.0910	2.3803	1.7837		2.1746	3.0707	2.9553	2.7939	3.1371	2.6086	3.7956
C5	1.5255	2.7588	2.1714	2.1746		1.0917	1.8386	1.5206	2.1492	2.1674	2.1623
H6	2.1557	2.9400	2.4972	3.0707	1.0917		2.3653	2.1683	2.5201	3.0779	2.4925
Cl7	2.6900	4.3739	2.8122	2.9553	1.8386	2.3653		2.7528	3.7293	2.9590	2.9325
C8	2.5691	3.2937	3.5048	2.7939	1.5206	2.1683	2.7528		1.0944	1.0944	1.0925
H9	2.8370	2.8914	3.8395	3.1371	2.1492	2.5201	3.7293	1.0944		1.7782	1.7754
H10	2.8245	3.7017	3.8001	2.6086	2.1674	3.0779	2.9590	1.0944	1.7782		1.7754
H11	3.5051	4.2609	4.3188	3.7956	2.1623	2.4925	2.9325	1.0925	1.7754	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.793	C1	C5	Cl7	105.811
C1	C5	C8	115.004	Cl2	C1	H3	106.443
Cl2	C1	H4	107.045	Cl2	C1	C5	110.801
H3	C1	H4	109.815	H3	C1	C5	111.200
H4	C1	C5	111.339	C5	C8	H9	109.466
C5	C8	H10	110.913	C5	C8	H11	110.618
H6	C5	Cl7	104.755	H6	C5	C8	111.143
Cl7	C5	C8	109.706	H9	C8	H10	108.669
H9	C8	H11	108.559	H10	C8	H11	108.559

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.467
2	Cl	-0.038
3	H	0.209
4	H	0.206
5	C	0.018
6	H	0.202
7	Cl	-0.097
8	C	-0.540
9	H	0.174
10	H	0.164
11	H	0.168

	x	y	z	Total
	0.028	0.640	0.111	0.650
CHELPG
AIM
ESP

	x	y	z
x	11.828	-0.710	0.299
y	-0.710	8.273	-0.116
z	0.299	-0.116	7.193

<r²>	246.808
(<r²>)^1/2	15.710

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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