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	hartrees
Energy at 0K	-1038.352920
Energy at 298.15K	-1038.359783
Nuclear repulsion energy	277.714545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3055	3.06
2	A	3179	3035	9.60
3	A	3166	3023	10.18
4	A	3136	2994	4.53
5	A	3124	2982	4.85
6	A	3078	2939	7.74
7	A	1502	1434	3.76
8	A	1493	1426	9.94
9	A	1483	1416	5.48
10	A	1412	1348	13.84
11	A	1379	1316	1.61
12	A	1318	1258	1.50
13	A	1266	1209	14.47
14	A	1218	1163	22.04
15	A	1158	1106	1.39
16	A	1092	1043	5.22
17	A	1029	983	22.91
18	A	921	880	4.41
19	A	880	840	1.53
20	A	759	724	34.97
21	A	686	655	59.67
22	A	404	386	0.97
23	A	347	332	2.27
24	A	278	265	0.75
25	A	249	238	0.21
26	A	199	190	7.56
27	A	114	109	5.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.557	-0.675	0.330
Cl2	-2.231	-0.174	-0.078
H3	-0.440	-1.702	-0.008
H4	-0.457	-0.634	1.415
C5	0.454	0.238	-0.342
H6	0.326	0.190	-1.424
Cl7	2.078	-0.493	-0.016
C8	0.425	1.669	0.147
H9	-0.554	2.105	-0.065
H10	0.603	1.713	1.223
H11	1.188	2.263	-0.357

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.7950	1.0882	1.0900	1.5183	2.1455	2.6640	2.5475	2.8075	2.8002	3.4848
Cl2	1.7950		2.3561	2.3644	2.7290	2.9124	4.3219	3.2406	2.8295	3.6447	4.2079
H3	1.0882	2.3561		1.7790	2.1623	2.4845	2.7938	3.4839	3.8094	3.7769	4.3004
H4	1.0900	2.3644	1.7790		2.1623	3.0579	2.9145	2.7733	3.1150	2.5824	3.7732
C5	1.5183	2.7290	2.1623	2.1623		1.0909	1.8111	1.5119	2.1390	2.1551	2.1536
H6	2.1455	2.9124	2.4845	3.0579	1.0909		2.3495	2.1594	2.5073	3.0662	2.4857
Cl7	2.6640	4.3219	2.7938	2.9145	1.8111	2.3495		2.7261	3.6982	2.9283	2.9154
C8	2.5475	3.2406	3.4839	2.7733	1.5119	2.1594	2.7261		1.0921	1.0920	1.0900
H9	2.8075	2.8295	3.8094	3.1150	2.1390	2.5073	3.6982	1.0921		1.7750	1.7732
H10	2.8002	3.6447	3.7769	2.5824	2.1551	3.0662	2.9283	1.0920	1.7750		1.7722
H11	3.4848	4.2079	4.3004	3.7732	2.1536	2.4857	2.9154	1.0900	1.7732	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.541	C1	C5	Cl7	105.951
C1	C5	C8	114.426	Cl2	C1	H3	107.048
Cl2	C1	H4	107.555	Cl2	C1	C5	110.628
H3	C1	H4	109.515	H3	C1	C5	111.035
H4	C1	C5	110.922	C5	C8	H9	109.399
C5	C8	H10	110.680	C5	C8	H11	110.681
H6	C5	Cl7	105.408	H6	C5	C8	111.093
Cl7	C5	C8	109.917	H9	C8	H10	108.718
H9	C8	H11	108.700	H10	C8	H11	108.613

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

using model chemistry: B1B95/6-31G**

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	-0.317
2	Cl	-0.066
3	H	0.196
4	H	0.189
5	C	-0.235
6	H	0.193
7	Cl	-0.064
8	C	-0.346
9	H	0.157
10	H	0.144
11	H	0.151

	x	y	z	Total
	0.033	0.565	0.094	0.573
CHELPG
AIM
ESP

	x	y	z
x	10.344	-0.755	0.355
y	-0.755	6.934	-0.141
z	0.355	-0.141	5.860

<r²>	241.051
(<r²>)^1/2	15.526

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

using model chemistry: B1B95/6-31G**

States and conformations

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