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	hartrees
Energy at 0K	-1024.885781
Energy at 298.15K	-1024.892730
Nuclear repulsion energy	274.326710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3077	0.31
2	A	3762	3072	1.60
3	A	3748	3060	1.91
4	A	3664	2992	0.68
5	A	3620	2956	1.76
6	A	3581	2924	0.13
7	A	1811	1478	1.73
8	A	1806	1474	3.63
9	A	1764	1440	2.28
10	A	1720	1404	0.69
11	A	1627	1328	2.53
12	A	1557	1271	5.75
13	A	1470	1200	33.25
14	A	1423	1162	28.57
15	A	1330	1086	2.95
16	A	1273	1039	4.86
17	A	1221	997	13.39
18	A	1087	888	2.19
19	A	1016	830	0.24
20	A	946	773	39.80
21	A	864	706	30.21
22	A	453	370	1.08
23	A	391	320	2.87
24	A	306	250	1.52
25	A	245	200	0.50
26	A	216	176	9.67
27	A	105	86	8.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-0.686	0.347
Cl2	-2.262	-0.173	-0.085
H3	-0.457	-1.719	0.017
H4	-0.482	-0.637	1.432
C5	0.466	0.230	-0.342
H6	0.327	0.189	-1.425
Cl7	2.111	-0.496	-0.019
C8	0.431	1.690	0.151
H9	-0.546	2.116	-0.061
H10	0.612	1.735	1.221
H11	1.190	2.273	-0.360

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8140	1.0903	1.0904	1.5489	2.1727	2.7183	2.5877	2.8321	2.8347	3.5174
Cl2	1.8140		2.3783	2.3835	2.7688	2.9373	4.3849	3.2822	2.8609	3.6878	4.2389
H3	1.0903	2.3783		1.7809	2.1860	2.5170	2.8447	3.5248	3.8369	3.8101	4.3343
H4	1.0904	2.3835	1.7809		2.1906	3.0823	2.9749	2.8084	3.1327	2.6205	3.8045
C5	1.5489	2.7688	2.1860	2.1906		1.0924	1.8271	1.5414	2.1587	2.1746	2.1672
H6	2.1727	2.9373	2.5170	3.0823	1.0924		2.3727	2.1791	2.5174	3.0775	2.4940
Cl7	2.7183	4.3849	2.8447	2.9749	1.8271	2.3727		2.7619	3.7259	2.9593	2.9374
C8	2.5877	3.2822	3.5248	2.8084	1.5414	2.1791	2.7619		1.0864	1.0856	1.0853
H9	2.8321	2.8609	3.8369	3.1327	2.1587	2.5174	3.7259	1.0864		1.7688	1.7682
H10	2.8347	3.6878	3.8101	2.6205	2.1746	3.0775	2.9593	1.0856	1.7688		1.7673
H11	3.5174	4.2389	4.3343	3.8045	2.1672	2.4940	2.9374	1.0853	1.7682	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.470	C1	C5	Cl7	106.967
C1	C5	C8	113.727	Cl2	C1	H3	107.306
Cl2	C1	H4	107.677	Cl2	C1	C5	110.592
H3	C1	H4	109.502	H3	C1	C5	110.644
H4	C1	C5	111.003	C5	C8	H9	109.246
C5	C8	H10	110.544	C5	C8	H11	109.975
H6	C5	Cl7	105.966	H6	C5	C8	110.501
Cl7	C5	C8	109.865	H9	C8	H10	109.050
H9	C8	H11	109.008	H10	C8	H11	108.992

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

using model chemistry: HF/STO-3G

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	-0.055
2	Cl	-0.174
3	H	0.111
4	H	0.107
5	C	0.029
6	H	0.103
7	Cl	-0.189
8	C	-0.179
9	H	0.087
10	H	0.079
11	H	0.083

	x	y	z	Total
	-0.009	0.582	0.161	0.604
CHELPG
AIM
ESP

	x	y	z
x	5.562	-0.885	0.476
y	-0.885	2.924	-0.151
z	0.476	-0.151	2.452

<r²>	246.180
(<r²>)^1/2	15.690

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

using model chemistry: HF/STO-3G

States and conformations

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