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	hartrees
Energy at 0K	-1038.333123
Energy at 298.15K	-1038.340055
Nuclear repulsion energy	277.286906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3052	1.63
2	A	3181	3027	9.52
3	A	3169	3016	10.28
4	A	3142	2991	3.30
5	A	3131	2980	4.49
6	A	3082	2933	9.37
7	A	1505	1433	7.93
8	A	1499	1427	8.03
9	A	1485	1414	7.13
10	A	1425	1357	16.26
11	A	1384	1317	1.82
12	A	1330	1266	2.06
13	A	1276	1215	15.51
14	A	1229	1170	20.40
15	A	1162	1106	1.42
16	A	1102	1048	5.86
17	A	1041	991	23.29
18	A	927	882	4.44
19	A	884	842	1.39
20	A	765	728	32.79
21	A	691	658	64.13
22	A	414	394	1.04
23	A	356	339	2.29
24	A	285	271	0.41
25	A	257	245	0.29
26	A	207	197	7.33
27	A	113	108	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	-0.668	0.336
Cl2	-2.236	-0.174	-0.080
H3	-0.443	-1.698	0.004
H4	-0.466	-0.622	1.422
C5	0.454	0.240	-0.339
H6	0.326	0.191	-1.421
Cl7	2.078	-0.500	-0.017
C8	0.437	1.674	0.146
H9	-0.537	2.121	-0.068
H10	0.615	1.722	1.223
H11	1.206	2.260	-0.360

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7962	1.0886	1.0904	1.5200	2.1480	2.6680	2.5530	2.8180	2.8078	3.4898
Cl2	1.7962		2.3554	2.3646	2.7346	2.9149	4.3276	3.2578	2.8552	3.6641	4.2251
H3	1.0886	2.3554		1.7799	2.1630	2.4885	2.7918	3.4880	3.8206	3.7823	4.3031
H4	1.0904	2.3646	1.7799		2.1653	3.0613	2.9257	2.7777	3.1221	2.5895	3.7782
C5	1.5200	2.7346	2.1630	2.1653		1.0914	1.8133	1.5137	2.1429	2.1591	2.1553
H6	2.1480	2.9149	2.4885	3.0613	1.0914		2.3495	2.1603	2.5093	3.0692	2.4861
Cl7	2.6680	4.3276	2.7918	2.9257	1.8133	2.3495		2.7285	3.7024	2.9354	2.9140
C8	2.5530	3.2578	3.4880	2.7777	1.5137	2.1603	2.7285		1.0928	1.0928	1.0909
H9	2.8180	2.8552	3.8206	3.1221	2.1429	2.5093	3.7024	1.0928		1.7757	1.7728
H10	2.8078	3.6641	3.7823	2.5895	2.1591	3.0692	2.9354	1.0928	1.7757		1.7727
H11	3.4898	4.2251	4.3031	3.7782	2.1553	2.4861	2.9140	1.0909	1.7728	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.585	C1	C5	Cl7	106.005
C1	C5	C8	114.606	Cl2	C1	H3	106.894
Cl2	C1	H4	107.469	Cl2	C1	C5	110.825
H3	C1	H4	109.535	H3	C1	C5	110.948
H4	C1	C5	111.023	C5	C8	H9	109.542
C5	C8	H10	110.828	C5	C8	H11	110.636
H6	C5	Cl7	105.249	H6	C5	C8	111.002
Cl7	C5	C8	109.866	H9	C8	H10	108.679
H9	C8	H11	108.554	H10	C8	H11	108.546

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

using model chemistry: mPW1PW91/6-31+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	-0.555
2	Cl	0.001
3	H	0.233
4	H	0.230
5	C	-0.031
6	H	0.231
7	Cl	-0.058
8	C	-0.620
9	H	0.194
10	H	0.185
11	H	0.190

	x	y	z	Total
	0.030	0.608	0.104	0.618
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>	242.328
(<r²>)^1/2	15.567

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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