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	hartrees
Energy at 0K	-1038.266519
Energy at 298.15K	-1038.273421
Nuclear repulsion energy	276.765617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3060	5.05
2	A	3145	3028	14.98
3	A	3134	3018	17.35
4	A	3116	3000	2.92
5	A	3107	2991	5.86
6	A	3056	2942	9.75
7	A	1509	1453	9.58
8	A	1502	1446	6.48
9	A	1485	1430	6.50
10	A	1425	1371	14.16
11	A	1385	1334	2.02
12	A	1332	1282	2.56
13	A	1280	1233	16.92
14	A	1232	1186	20.54
15	A	1157	1114	1.97
16	A	1102	1061	7.39
17	A	1038	999	23.87
18	A	923	888	4.46
19	A	879	846	1.79
20	A	750	722	31.20
21	A	677	652	71.63
22	A	411	395	1.07
23	A	353	339	2.39
24	A	282	271	0.32
25	A	256	246	0.36
26	A	205	197	6.96
27	A	113	109	5.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	-0.663	0.342
Cl2	-2.243	-0.174	-0.082
H3	-0.446	-1.694	0.015
H4	-0.473	-0.612	1.427
C5	0.452	0.242	-0.336
H6	0.324	0.190	-1.418
Cl7	2.081	-0.505	-0.019
C8	0.447	1.676	0.145
H9	-0.522	2.136	-0.067
H10	0.628	1.729	1.222
H11	1.219	2.256	-0.363

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8026	1.0880	1.0898	1.5182	2.1468	2.6712	2.5549	2.8293	2.8124	3.4910
Cl2	1.8026		2.3558	2.3669	2.7386	2.9169	4.3374	3.2729	2.8810	3.6830	4.2394
H3	1.0880	2.3558		1.7795	2.1633	2.4891	2.7935	3.4894	3.8322	3.7855	4.3038
H4	1.0898	2.3669	1.7795		2.1668	3.0618	2.9373	2.7799	3.1286	2.5954	3.7809
C5	1.5182	2.7386	2.1633	2.1668		1.0909	1.8205	1.5127	2.1464	2.1607	2.1553
H6	2.1468	2.9169	2.4891	3.0618	1.0909		2.3511	2.1611	2.5164	3.0712	2.4873
Cl7	2.6712	4.3374	2.7935	2.9373	1.8205	2.3511		2.7305	3.7085	2.9397	2.9128
C8	2.5549	3.2729	3.4894	2.7799	1.5127	2.1611	2.7305		1.0931	1.0930	1.0911
H9	2.8293	2.8810	3.8322	3.1286	2.1464	2.5164	3.7085	1.0931		1.7741	1.7700
H10	2.8124	3.6830	3.7855	2.5954	2.1607	3.0712	2.9397	1.0930	1.7741		1.7714
H11	3.4910	4.2394	4.3038	3.7809	2.1553	2.4873	2.9128	1.0911	1.7700	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.649	C1	C5	Cl7	105.921
C1	C5	C8	114.909	Cl2	C1	H3	106.543
Cl2	C1	H4	107.253	Cl2	C1	C5	110.820
H3	C1	H4	109.596	H3	C1	C5	111.139
H4	C1	C5	111.305	C5	C8	H9	109.875
C5	C8	H10	111.016	C5	C8	H11	110.702
H6	C5	Cl7	104.930	H6	C5	C8	111.173
Cl7	C5	C8	109.661	H9	C8	H10	108.500
H9	C8	H11	108.270	H10	C8	H11	108.399

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

using model chemistry: B3PW91/6-311G*

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	-0.491
2	Cl	-0.079
3	H	0.300
4	H	0.284
5	C	-0.364
6	H	0.291
7	Cl	-0.072
8	C	-0.619
9	H	0.258
10	H	0.240
11	H	0.253

	x	y	z	Total
	0.054	0.666	0.126	0.680
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>	243.484
(<r²>)^1/2	15.604

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

using model chemistry: B3PW91/6-311G*

States and conformations

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