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	hartrees
Energy at 0K	-1038.200868
Energy at 298.15K	-1038.207762
Nuclear repulsion energy	276.527634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3062	1.90
2	A	3162	3036	10.66
3	A	3151	3025	10.80
4	A	3124	3000	3.41
5	A	3113	2989	4.51
6	A	3065	2942	10.14
7	A	1498	1438	7.69
8	A	1492	1432	7.74
9	A	1478	1419	6.77
10	A	1417	1360	15.78
11	A	1375	1320	1.86
12	A	1321	1268	2.41
13	A	1267	1217	15.41
14	A	1221	1172	20.92
15	A	1153	1107	1.58
16	A	1093	1050	5.78
17	A	1033	992	22.99
18	A	919	883	4.44
19	A	877	842	1.46
20	A	753	723	31.93
21	A	680	652	67.26
22	A	411	395	1.07
23	A	352	338	2.38
24	A	282	270	0.39
25	A	255	245	0.29
26	A	205	197	7.43
27	A	113	108	5.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	-0.668	0.338
Cl2	-2.244	-0.175	-0.081
H3	-0.444	-1.699	0.005
H4	-0.469	-0.621	1.425
C5	0.455	0.242	-0.338
H6	0.327	0.193	-1.423
Cl7	2.084	-0.503	-0.018
C8	0.441	1.679	0.146
H9	-0.534	2.128	-0.069
H10	0.619	1.729	1.224
H11	1.211	2.264	-0.361

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8023	1.0901	1.0919	1.5224	2.1515	2.6744	2.5589	2.8250	2.8150	3.4966
Cl2	1.8023		2.3602	2.3697	2.7425	2.9232	4.3407	3.2703	2.8681	3.6776	4.2385
H3	1.0901	2.3602		1.7826	2.1666	2.4925	2.7968	3.4947	3.8286	3.7905	4.3104
H4	1.0919	2.3697	1.7826		2.1695	3.0665	2.9347	2.7845	3.1291	2.5976	3.7865
C5	1.5224	2.7425	2.1666	2.1695		1.0929	1.8202	1.5159	2.1457	2.1630	2.1587
H6	2.1515	2.9232	2.4925	3.0665	1.0929		2.3547	2.1636	2.5135	3.0742	2.4894
Cl7	2.6744	4.3407	2.7968	2.9347	1.8202	2.3547		2.7360	3.7114	2.9441	2.9212
C8	2.5589	3.2703	3.4947	2.7845	1.5159	2.1636	2.7360		1.0943	1.0943	1.0924
H9	2.8250	2.8681	3.8286	3.1291	2.1457	2.5135	3.7114	1.0943		1.7779	1.7748
H10	2.8150	3.6776	3.7905	2.5976	2.1630	3.0742	2.9441	1.0943	1.7779		1.7751
H11	3.4966	4.2385	4.3104	3.7865	2.1587	2.4894	2.9212	1.0924	1.7748	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.616	C1	C5	Cl7	105.933
C1	C5	C8	114.748	Cl2	C1	H3	106.777
Cl2	C1	H4	107.373	Cl2	C1	C5	110.874
H3	C1	H4	109.569	H3	C1	C5	110.983
H4	C1	C5	111.106	C5	C8	H9	109.514
C5	C8	H10	110.893	C5	C8	H11	110.658
H6	C5	Cl7	105.107	H6	C5	C8	111.023
Cl7	C5	C8	109.857	H9	C8	H10	108.653
H9	C8	H11	108.515	H10	C8	H11	108.547

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

using model chemistry: B3PW91/6-31+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	-0.540
2	Cl	-0.006
3	H	0.228
4	H	0.224
5	C	-0.013
6	H	0.224
7	Cl	-0.068
8	C	-0.604
9	H	0.189
10	H	0.180
11	H	0.185

	x	y	z	Total
	0.032	0.620	0.106	0.630
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	243.579
(<r²>)^1/2	15.607

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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