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	hartrees
Energy at 0K	-1033.525106
Energy at 298.15K	-1033.531989
Nuclear repulsion energy	274.097849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3073	1.89
2	A	3154	3034	10.28
3	A	3144	3024	6.93
4	A	3131	3012	0.66
5	A	3124	3006	3.80
6	A	3069	2952	5.47
7	A	1561	1501	9.55
8	A	1555	1496	8.67
9	A	1532	1473	8.98
10	A	1466	1410	17.63
11	A	1403	1349	1.36
12	A	1337	1287	1.86
13	A	1292	1243	9.22
14	A	1245	1198	23.35
15	A	1148	1105	8.34
16	A	1103	1061	2.14
17	A	1049	1009	19.67
18	A	933	898	4.49
19	A	862	830	2.32
20	A	711	684	19.30
21	A	645	620	78.42
22	A	417	402	0.80
23	A	351	338	2.86
24	A	280	269	0.28
25	A	260	250	0.24
26	A	209	201	7.43
27	A	113	109	5.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.556	-0.680	0.348
Cl2	-2.266	-0.179	-0.082
H3	-0.442	-1.712	0.020
H4	-0.459	-0.609	1.431
C5	0.449	0.239	-0.353
H6	0.320	0.185	-1.434
Cl7	2.116	-0.492	-0.018
C8	0.422	1.681	0.150
H9	-0.565	2.111	-0.046
H10	0.617	1.709	1.227
H11	1.180	2.278	-0.362

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8338	1.0888	1.0899	1.5312	2.1652	2.7035	2.5628	2.8187	2.8031	3.5024
Cl2	1.8338		2.3856	2.3957	2.7610	2.9405	4.3944	3.2770	2.8526	3.6866	4.2415
H3	1.0888	2.3856		1.7909	2.1770	2.5085	2.8347	3.5035	3.8257	3.7794	4.3243
H4	1.0899	2.3957	1.7909		2.1740	3.0733	2.9580	2.7677	3.0971	2.5644	3.7736
C5	1.5312	2.7610	2.1770	2.1740		1.0904	1.8505	1.5274	2.1515	2.1646	2.1664
H6	2.1652	2.9405	2.5085	3.0733	1.0904		2.3855	2.1814	2.5336	3.0809	2.5042
Cl7	2.7035	4.3944	2.8347	2.9580	1.8505	2.3855		2.7603	3.7372	2.9401	2.9444
C8	2.5628	3.2770	3.5035	2.7677	1.5274	2.1814	2.7603		1.0948	1.0942	1.0927
H9	2.8187	2.8526	3.8257	3.0971	2.1515	2.5336	3.7372	1.0948		1.7830	1.7812
H10	2.8031	3.6866	3.7794	2.5644	2.1646	3.0809	2.9401	1.0942	1.7830		1.7792
H11	3.5024	4.2415	4.3243	3.7736	2.1664	2.5042	2.9444	1.0927	1.7812	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.223	C1	C5	Cl7	105.770
C1	C5	C8	113.831	Cl2	C1	H3	106.631
Cl2	C1	H4	107.301	Cl2	C1	C5	109.943
H3	C1	H4	110.575	H3	C1	C5	111.263
H4	C1	C5	110.957	C5	C8	H9	109.152
C5	C8	H10	110.217	C5	C8	H11	110.445
H6	C5	Cl7	105.483	H6	C5	C8	111.786
Cl7	C5	C8	109.229	H9	C8	H10	109.080
H9	C8	H11	109.031	H10	C8	H11	108.889

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.449
2	Cl	-0.065
3	H	0.265
4	H	0.258
5	C	-0.331
6	H	0.265
7	Cl	-0.059
8	C	-0.546
9	H	0.230
10	H	0.212
11	H	0.220

	x	y	z	Total
	0.005	0.593	0.124	0.606
CHELPG
AIM
ESP

	x	y	z
x	10.278	-0.857	0.413
y	-0.857	6.454	-0.146
z	0.413	-0.146	5.441

<r²>	247.469
(<r²>)^1/2	15.731

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

using model chemistry: B3LYP/3-21G*

States and conformations

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