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	hartrees
Energy at 0K	-1037.768557
Energy at 298.15K	-1037.775328
Nuclear repulsion energy	274.962763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3069	3.57
2	A	3097	3055	9.04
3	A	3082	3040	9.43
4	A	3047	3006	5.80
5	A	3037	2996	3.88
6	A	2999	2958	7.25
7	A	1461	1441	5.52
8	A	1453	1433	7.21
9	A	1439	1419	5.33
10	A	1373	1354	14.53
11	A	1336	1318	1.86
12	A	1272	1254	2.02
13	A	1225	1208	11.60
14	A	1179	1163	22.55
15	A	1123	1108	1.99
16	A	1057	1043	5.44
17	A	1002	988	22.34
18	A	893	881	4.68
19	A	852	841	1.56
20	A	721	711	32.41
21	A	652	643	65.38
22	A	401	395	1.08
23	A	341	336	2.59
24	A	273	269	0.33
25	A	254	250	0.41
26	A	200	197	8.00
27	A	113	111	4.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.559	-0.674	0.335
Cl2	-2.256	-0.177	-0.079
H3	-0.440	-1.711	-0.005
H4	-0.463	-0.631	1.430
C5	0.455	0.247	-0.343
H6	0.330	0.196	-1.435
Cl7	2.098	-0.502	-0.017
C8	0.436	1.687	0.147
H9	-0.550	2.131	-0.065
H10	0.618	1.733	1.232
H11	1.206	2.282	-0.364

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8160	1.0980	1.1000	1.5282	2.1633	2.6852	2.5688	2.8330	2.8260	3.5135
Cl2	1.8160		2.3780	2.3871	2.7564	2.9434	4.3661	3.2824	2.8703	3.6918	4.2567
H3	1.0980	2.3780		1.7964	2.1796	2.5048	2.8111	3.5125	3.8439	3.8102	4.3346
H4	1.1000	2.3871	1.7964		2.1805	3.0855	2.9435	2.7974	3.1412	2.6071	3.8066
C5	1.5282	2.7564	2.1796	2.1805		1.1011	1.8351	1.5205	2.1525	2.1717	2.1695
H6	2.1633	2.9434	2.5048	3.0855	1.1011		2.3719	2.1767	2.5290	3.0927	2.5042
Cl7	2.6852	4.3661	2.8111	2.9435	1.8351	2.3719		2.7530	3.7341	2.9580	2.9444
C8	2.5688	3.2824	3.5125	2.7974	1.5205	2.1767	2.7530		1.1019	1.1015	1.0995
H9	2.8330	2.8703	3.8439	3.1412	2.1525	2.5290	3.7341	1.1019		1.7897	1.7880
H10	2.8260	3.6918	3.8102	2.6071	2.1717	3.0927	2.9580	1.1015	1.7897		1.7877
H11	3.5135	4.2567	4.3346	3.8066	2.1695	2.5042	2.9444	1.0995	1.7880	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.656	C1	C5	Cl7	105.593
C1	C5	C8	114.831	Cl2	C1	H3	106.780
Cl2	C1	H4	107.335	Cl2	C1	C5	110.729
H3	C1	H4	109.628	H3	C1	C5	111.126
H4	C1	C5	111.080	C5	C8	H9	109.295
C5	C8	H10	110.828	C5	C8	H11	110.781
H6	C5	Cl7	105.005	H6	C5	C8	111.253
Cl7	C5	C8	109.902	H9	C8	H10	108.625
H9	C8	H11	108.625	H10	C8	H11	108.630

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

using model chemistry: PBEPBE/6-31G**

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	-0.316
2	Cl	-0.064
3	H	0.192
4	H	0.185
5	C	-0.221
6	H	0.187
7	Cl	-0.064
8	C	-0.348
9	H	0.157
10	H	0.143
11	H	0.149

	x	y	z	Total
	0.046	0.600	0.098	0.609
CHELPG
AIM
ESP

	x	y	z
x	10.872	-0.760	0.333
y	-0.760	7.173	-0.139
z	0.333	-0.139	5.984

<r²>	245.536
(<r²>)^1/2	15.670

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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