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	hartrees
Energy at 0K	-1038.384535
Energy at 298.15K	-1038.391442
Nuclear repulsion energy	277.024168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3069	1.40
2	A	3174	3041	9.93
3	A	3160	3028	11.09
4	A	3136	3005	2.18
5	A	3121	2991	4.54
6	A	3071	2943	8.27
7	A	1477	1415	5.46
8	A	1468	1407	7.75
9	A	1456	1396	5.72
10	A	1401	1342	14.17
11	A	1365	1308	1.53
12	A	1293	1239	1.03
13	A	1249	1197	7.81
14	A	1201	1151	23.59
15	A	1162	1114	1.09
16	A	1080	1035	4.89
17	A	1025	982	22.16
18	A	921	882	3.46
19	A	875	839	1.24
20	A	756	725	33.39
21	A	685	657	59.78
22	A	411	394	0.87
23	A	354	339	2.27
24	A	284	272	0.40
25	A	249	239	0.29
26	A	206	197	6.92
27	A	109	105	4.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.557	-0.672	0.337
Cl2	-2.237	-0.173	-0.080
H3	-0.443	-1.704	-0.003
H4	-0.467	-0.626	1.427
C5	0.450	0.241	-0.338
H6	0.324	0.188	-1.424
Cl7	2.081	-0.497	-0.018
C8	0.435	1.673	0.146
H9	-0.544	2.119	-0.065
H10	0.618	1.719	1.227
H11	1.205	2.259	-0.365

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8018	1.0922	1.0941	1.5177	2.1495	2.6679	2.5535	2.8201	2.8087	3.4915
Cl2	1.8018		2.3593	2.3684	2.7310	2.9151	4.3312	3.2562	2.8501	3.6662	4.2247
H3	1.0922	2.3593		1.7911	2.1656	2.4872	2.7977	3.4920	3.8244	3.7884	4.3068
H4	1.0941	2.3684	1.7911		2.1694	3.0687	2.9324	2.7815	3.1248	2.5913	3.7852
C5	1.5177	2.7310	2.1656	2.1694		1.0948	1.8192	1.5119	2.1424	2.1590	2.1551
H6	2.1495	2.9151	2.4872	3.0687	1.0948		2.3528	2.1642	2.5158	3.0752	2.4873
Cl7	2.6679	4.3312	2.7977	2.9324	1.8192	2.3528		2.7290	3.7069	2.9332	2.9131
C8	2.5535	3.2562	3.4920	2.7815	1.5119	2.1642	2.7290		1.0966	1.0964	1.0945
H9	2.8201	2.8501	3.8244	3.1248	2.1424	2.5158	3.7069	1.0966		1.7828	1.7802
H10	2.8087	3.6662	3.7884	2.5913	2.1590	3.0752	2.9332	1.0964	1.7828		1.7803
H11	3.4915	4.2247	4.3068	3.7852	2.1551	2.4873	2.9131	1.0945	1.7802	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.663	C1	C5	Cl7	105.815
C1	C5	C8	114.884	Cl2	C1	H3	106.639
Cl2	C1	H4	107.196	Cl2	C1	C5	110.422
H3	C1	H4	110.021	H3	C1	C5	111.097
H4	C1	C5	111.288	C5	C8	H9	109.401
C5	C8	H10	110.723	C5	C8	H11	110.529
H6	C5	Cl7	104.954	H6	C5	C8	111.244
Cl7	C5	C8	109.678	H9	C8	H10	108.765
H9	C8	H11	108.675	H10	C8	H11	108.700

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.288
2	Cl	-0.065
3	H	-0.047
4	H	-0.022
5	C	-0.273
6	H	-0.225
7	Cl	-0.111
8	C	0.701
9	H	-0.086
10	H	-0.061
11	H	-0.100

	x	y	z	Total
	0.009	0.595	0.096	0.603
CHELPG
AIM
ESP

	x	y	z
x	12.520	-0.545	0.215
y	-0.545	9.329	-0.078
z	0.215	-0.078	8.134

<r²>	242.443
(<r²>)^1/2	15.571

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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