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	hartrees
Energy at 0K	-1033.377660
Energy at 298.15K	-1033.384588
Nuclear repulsion energy	275.670658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3066	1.43
2	A	3163	3034	8.74
3	A	3152	3024	6.64
4	A	3137	3009	0.13
5	A	3123	2996	3.42
6	A	3071	2946	5.18
7	A	1553	1490	12.21
8	A	1547	1484	9.40
9	A	1523	1461	10.89
10	A	1459	1400	23.20
11	A	1398	1341	1.04
12	A	1339	1285	1.29
13	A	1294	1241	8.22
14	A	1248	1197	19.82
15	A	1154	1107	8.07
16	A	1107	1062	3.21
17	A	1055	1012	22.25
18	A	935	897	5.80
19	A	874	839	2.25
20	A	730	701	22.72
21	A	666	639	68.42
22	A	418	401	0.76
23	A	356	342	2.52
24	A	284	273	0.33
25	A	262	252	0.28
26	A	210	202	7.25
27	A	115	111	5.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.555	-0.681	0.343
Cl2	-2.249	-0.177	-0.081
H3	-0.440	-1.714	0.014
H4	-0.452	-0.613	1.428
C5	0.451	0.235	-0.354
H6	0.318	0.183	-1.437
Cl7	2.102	-0.487	-0.017
C8	0.416	1.671	0.150
H9	-0.574	2.099	-0.047
H10	0.609	1.698	1.228
H11	1.172	2.275	-0.360

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8171	1.0907	1.0918	1.5283	2.1629	2.6884	2.5518	2.8065	2.7926	3.4945
Cl2	1.8171		2.3763	2.3861	2.7445	2.9258	4.3623	3.2509	2.8255	3.6601	4.2177
H3	1.0907	2.3763		1.7920	2.1739	2.5060	2.8223	3.4945	3.8156	3.7708	4.3183
H4	1.0918	2.3861	1.7920		2.1699	3.0717	2.9370	2.7573	3.0889	2.5511	3.7646
C5	1.5283	2.7445	2.1739	2.1699		1.0925	1.8331	1.5231	2.1493	2.1613	2.1639
H6	2.1629	2.9258	2.5060	3.0717	1.0925		2.3765	2.1783	2.5296	3.0797	2.5028
Cl7	2.6884	4.3623	2.8223	2.9370	1.8331	2.3765		2.7441	3.7211	2.9249	2.9343
C8	2.5518	3.2509	3.4945	2.7573	1.5231	2.1783	2.7441		1.0958	1.0952	1.0938
H9	2.8065	2.8255	3.8156	3.0889	2.1493	2.5296	3.7211	1.0958		1.7846	1.7824
H10	2.7926	3.6601	3.7708	2.5511	2.1613	3.0797	2.9249	1.0952	1.7846		1.7807
H11	3.4945	4.2177	4.3183	3.7646	2.1639	2.5028	2.9343	1.0938	1.7824	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.128	C1	C5	Cl7	105.860
C1	C5	C8	113.493	Cl2	C1	H3	106.943
Cl2	C1	H4	107.602	Cl2	C1	C5	109.948
H3	C1	H4	110.386	H3	C1	C5	111.103
H4	C1	C5	110.726	C5	C8	H9	109.211
C5	C8	H10	110.191	C5	C8	H11	110.481
H6	C5	Cl7	105.849	H6	C5	C8	111.716
Cl7	C5	C8	109.341	H9	C8	H10	109.075
H9	C8	H11	108.981	H10	C8	H11	108.874

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

using model chemistry: B3PW91/3-21G*

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	-0.506
2	Cl	-0.049
3	H	0.288
4	H	0.281
5	C	-0.384
6	H	0.290
7	Cl	-0.041
8	C	-0.606
9	H	0.251
10	H	0.234
11	H	0.242

	x	y	z	Total
	0.008	0.584	0.121	0.596
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>	244.517
(<r²>)^1/2	15.637

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

using model chemistry: B3PW91/3-21G*

States and conformations

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