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	hartrees
Energy at 0K	-1037.860302
Energy at 298.15K	-1037.867243
HF Energy	-1037.860302
Nuclear repulsion energy	277.568438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3049	2.85
2	A	3185	3027	9.18
3	A	3173	3016	10.41
4	A	3145	2989	4.46
5	A	3135	2979	4.28
6	A	3088	2935	7.35
7	A	1523	1447	7.62
8	A	1516	1441	7.02
9	A	1502	1428	7.02
10	A	1439	1368	15.03
11	A	1396	1327	1.97
12	A	1341	1274	1.39
13	A	1287	1223	16.35
14	A	1239	1177	20.55
15	A	1170	1112	1.56
16	A	1110	1055	5.91
17	A	1049	997	22.45
18	A	933	886	4.65
19	A	890	846	1.39
20	A	773	735	33.07
21	A	700	665	60.74
22	A	414	394	0.96
23	A	357	340	2.30
24	A	287	272	0.39
25	A	261	248	0.44
26	A	209	199	7.44
27	A	116	110	5.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	-0.670	0.333
Cl2	-2.233	-0.173	-0.079
H3	-0.442	-1.702	-0.000
H4	-0.461	-0.626	1.420
C5	0.455	0.238	-0.341
H6	0.325	0.191	-1.425
Cl7	2.076	-0.497	-0.016
C8	0.434	1.671	0.146
H9	-0.542	2.118	-0.070
H10	0.610	1.717	1.226
H11	1.206	2.260	-0.357

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7927	1.0907	1.0923	1.5201	2.1485	2.6653	2.5509	2.8168	2.8042	3.4901
Cl2	1.7927		2.3562	2.3651	2.7317	2.9125	4.3215	3.2505	2.8473	3.6546	4.2213
H3	1.0907	2.3562		1.7815	2.1642	2.4899	2.7910	3.4880	3.8213	3.7808	4.3053
H4	1.0923	2.3651	1.7815		2.1650	3.0626	2.9184	2.7757	3.1235	2.5837	3.7771
C5	1.5201	2.7317	2.1642	2.1650		1.0931	1.8094	1.5135	2.1445	2.1594	2.1565
H6	2.1485	2.9125	2.4899	3.0626	1.0931		2.3505	2.1612	2.5097	3.0715	2.4894
Cl7	2.6653	4.3215	2.7910	2.9184	1.8094	2.3505		2.7249	3.7005	2.9317	2.9114
C8	2.5509	3.2505	3.4880	2.7757	1.5135	2.1612	2.7249		1.0947	1.0947	1.0928
H9	2.8168	2.8473	3.8213	3.1235	2.1445	2.5097	3.7005	1.0947		1.7789	1.7765
H10	2.8042	3.6546	3.7808	2.5837	2.1594	3.0715	2.9317	1.0947	1.7789		1.7759
H11	3.4901	4.2213	4.3053	3.7771	2.1565	2.4894	2.9114	1.0928	1.7765	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.518	C1	C5	Cl7	106.030
C1	C5	C8	114.465	Cl2	C1	H3	107.074
Cl2	C1	H4	107.640	Cl2	C1	C5	110.821
H3	C1	H4	109.390	H3	C1	C5	110.914
H4	C1	C5	110.871	C5	C8	H9	109.566
C5	C8	H10	110.746	C5	C8	H11	110.632
H6	C5	Cl7	105.487	H6	C5	C8	110.991
Cl7	C5	C8	109.857	H9	C8	H10	108.687
H9	C8	H11	108.605	H10	C8	H11	108.550

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

using model chemistry: PBE1PBE/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	-0.426
2	Cl	-0.058
3	H	0.245
4	H	0.236
5	C	-0.275
6	H	0.240
7	Cl	-0.058
8	C	-0.513
9	H	0.210
10	H	0.194
11	H	0.203

	x	y	z	Total
	0.040	0.573	0.096	0.582
CHELPG
AIM
ESP

	x	y	z
x	10.226	-0.766	0.360
y	-0.766	6.831	-0.143
z	0.360	-0.143	5.793

<r²>	241.414
(<r²>)^1/2	15.537

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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