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	hartrees
Energy at 0K	-49.348814
Energy at 298.15K	-49.355948
Nuclear repulsion energy	97.890248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3365	3040	9.89
2	A	3313	2993	24.91
3	A	3292	2974	25.93
4	A	3288	2970	12.78
5	A	3281	2964	13.91
6	A	3206	2896	18.10
7	A	1631	1474	4.18
8	A	1624	1467	5.03
9	A	1615	1459	4.98
10	A	1559	1408	5.26
11	A	1508	1362	3.96
12	A	1447	1308	4.60
13	A	1380	1247	33.62
14	A	1327	1199	28.60
15	A	1228	1109	2.11
16	A	1185	1071	4.27
17	A	1118	1010	19.26
18	A	986	891	2.04
19	A	933	843	2.36
20	A	806	728	38.34
21	A	727	657	105.97
22	A	433	392	1.58
23	A	375	339	3.08
24	A	300	271	0.53
25	A	263	237	0.40
26	A	220	199	8.23
27	A	115	104	6.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.680	-0.738	0.314
Cl2	-2.298	-0.076	-0.142
H3	-0.668	-1.766	-0.011
H4	-0.609	-0.692	1.391
C5	0.437	0.064	-0.355
H6	0.318	0.033	-1.428
Cl7	1.979	-0.846	-0.019
C8	0.580	1.501	0.140
H9	-0.322	2.059	-0.089
H10	0.744	1.525	1.213
H11	1.420	1.984	-0.347

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8067	1.0784	1.0800	1.5298	2.1510	2.6821	2.5756	2.8487	2.8211	3.5008
Cl2	1.8067		2.3519	2.3628	2.7473	2.9171	4.3475	3.2941	2.9096	3.6949	4.2549
H3	1.0784	2.3519		1.7669	2.1657	2.4936	2.8025	3.5012	3.8417	3.7849	4.3052
H4	1.0800	2.3628	1.7669		2.1715	3.0549	2.9512	2.7910	3.1372	2.6035	3.7811
C5	1.5298	2.7473	2.1657	2.1715		1.0802	1.8212	1.5272	2.1512	2.1655	2.1566
H6	2.1510	2.9171	2.4936	3.0549	1.0802		2.3487	2.1647	2.5116	3.0637	2.4878
Cl7	2.6821	4.3475	2.8025	2.9512	1.8212	2.3487		2.7372	3.7063	2.9441	2.9032
C8	2.5756	3.2941	3.5012	2.7910	1.5272	2.1647	2.7372		1.0849	1.0856	1.0840
H9	2.8487	2.9096	3.8417	3.1372	2.1512	2.5116	3.7063	1.0849		1.7653	1.7618
H10	2.8211	3.6949	3.7849	2.6035	2.1655	3.0637	2.9441	1.0856	1.7653		1.7612
H11	3.5008	4.2549	4.3052	3.7811	2.1566	2.4878	2.9032	1.0840	1.7618	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.805	C1	C5	Cl7	106.007
C1	C5	C8	114.816	Cl2	C1	H3	106.466
Cl2	C1	H4	107.169	Cl2	C1	C5	110.580
H3	C1	H4	109.894	H3	C1	C5	111.083
H4	C1	C5	111.455	C5	C8	H9	109.725
C5	C8	H10	110.822	C5	C8	H11	110.209
H6	C5	Cl7	105.219	H6	C5	C8	111.085
Cl7	C5	C8	109.348	H9	C8	H10	108.845
H9	C8	H11	108.649	H10	C8	H11	108.542

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

using model chemistry: HF/CEP-121G*

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	-0.268
2	Cl	-0.188
3	H	0.229
4	H	0.207
5	C	-0.035
6	H	0.210
7	Cl	-0.196
8	C	-0.517
9	H	0.193
10	H	0.172
11	H	0.194

	x	y	z	Total
	0.087	0.616	0.137	0.637
CHELPG
AIM
ESP

	x	y	z
x	10.359	-1.139	0.437
y	-1.139	7.455	-0.233
z	0.437	-0.233	6.238

<r²>	137.669
(<r²>)^1/2	11.733

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

using model chemistry: HF/CEP-121G*

States and conformations

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