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	hartrees
Energy at 0K	-1038.407566
Energy at 298.15K	-1038.414499
Nuclear repulsion energy	277.445235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3054	3.04
2	A	3161	3024	11.01
3	A	3150	3013	13.17
4	A	3129	2993	3.26
5	A	3119	2984	4.59
6	A	3068	2935	7.82
7	A	1499	1434	6.54
8	A	1492	1427	7.91
9	A	1478	1414	6.01
10	A	1419	1358	13.39
11	A	1383	1323	1.78
12	A	1326	1268	1.90
13	A	1276	1220	16.51
14	A	1228	1174	20.53
15	A	1162	1112	1.46
16	A	1099	1052	7.46
17	A	1038	993	23.80
18	A	925	885	4.38
19	A	882	844	1.60
20	A	761	728	32.68
21	A	688	658	67.43
22	A	410	392	0.99
23	A	355	339	2.38
24	A	284	272	0.43
25	A	256	245	0.27
26	A	205	197	6.94
27	A	113	108	5.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	-0.661	0.345
Cl2	-2.236	-0.174	-0.083
H3	-0.445	-1.692	0.022
H4	-0.474	-0.602	1.429
C5	0.451	0.241	-0.335
H6	0.321	0.187	-1.415
Cl7	2.076	-0.503	-0.020
C8	0.445	1.674	0.145
H9	-0.527	2.126	-0.062
H10	0.631	1.723	1.219
H11	1.212	2.253	-0.367

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7967	1.0866	1.0886	1.5166	2.1436	2.6664	2.5497	2.8163	2.8051	3.4846
Cl2	1.7967		2.3507	2.3614	2.7312	2.9060	4.3251	3.2642	2.8655	3.6769	4.2266
H3	1.0866	2.3507		1.7796	2.1599	2.4863	2.7868	3.4831	3.8193	3.7752	4.2964
H4	1.0886	2.3614	1.7796		2.1623	3.0562	2.9339	2.7692	3.1087	2.5825	3.7707
C5	1.5166	2.7312	2.1599	2.1623		1.0894	1.8141	1.5111	2.1411	2.1554	2.1516
H6	2.1436	2.9060	2.4863	3.0562	1.0894		2.3455	2.1587	2.5117	3.0656	2.4822
Cl7	2.6664	4.3251	2.7868	2.9339	1.8141	2.3455		2.7249	3.6995	2.9289	2.9092
C8	2.5497	3.2642	3.4831	2.7692	1.5111	2.1587	2.7249		1.0917	1.0916	1.0896
H9	2.8163	2.8655	3.8193	3.1087	2.1411	2.5117	3.6995	1.0917		1.7738	1.7703
H10	2.8051	3.6769	3.7752	2.5825	2.1554	3.0656	2.9289	1.0916	1.7738		1.7710
H11	3.4846	4.2266	4.2964	3.7707	2.1516	2.4822	2.9092	1.0896	1.7703	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.597	C1	C5	Cl7	106.021
C1	C5	C8	114.733	Cl2	C1	H3	106.620
Cl2	C1	H4	107.296	Cl2	C1	C5	110.757
H3	C1	H4	109.803	H3	C1	C5	111.061
H4	C1	C5	111.136	C5	C8	H9	109.644
C5	C8	H10	110.787	C5	C8	H11	110.606
H6	C5	Cl7	105.009	H6	C5	C8	111.184
Cl7	C5	C8	109.727	H9	C8	H10	108.671
H9	C8	H11	108.503	H10	C8	H11	108.572

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

using model chemistry: mPW1PW91/6-311G**

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	-0.094
3	H	0.213
4	H	0.199
5	C	-0.338
6	H	0.215
7	Cl	-0.081
8	C	-0.275
9	H	0.155
10	H	0.142
11	H	0.152

	x	y	z	Total
	0.041	0.665	0.136	0.680
CHELPG
AIM
ESP

	x	y	z
x	11.166	-0.845	0.397
y	-0.845	7.392	-0.208
z	0.397	-0.208	6.038

<r²>	242.282
(<r²>)^1/2	15.565

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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