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	hartrees
Energy at 0K	-1038.227133
Energy at 298.15K	-1038.233828
Nuclear repulsion energy	272.024506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3084	5.03
2	A	3073	3049	14.73
3	A	3059	3036	15.34
4	A	3043	3019	3.30
5	A	3035	3012	3.57
6	A	2987	2964	8.64
7	A	1475	1464	4.17
8	A	1467	1456	5.58
9	A	1454	1443	3.77
10	A	1387	1376	8.60
11	A	1345	1335	3.01
12	A	1272	1262	4.34
13	A	1225	1216	13.20
14	A	1178	1169	26.76
15	A	1107	1098	2.36
16	A	1053	1045	4.16
17	A	1000	993	19.79
18	A	890	883	3.21
19	A	837	831	2.22
20	A	682	676	26.37
21	A	612	607	83.09
22	A	400	397	1.21
23	A	333	330	3.36
24	A	266	264	0.21
25	A	250	248	0.40
26	A	198	196	8.42
27	A	110	109	5.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.559	-0.673	0.346
Cl2	-2.287	-0.182	-0.082
H3	-0.445	-1.709	0.010
H4	-0.477	-0.621	1.439
C5	0.451	0.255	-0.341
H6	0.332	0.198	-1.432
Cl7	2.125	-0.511	-0.019
C8	0.446	1.703	0.148
H9	-0.535	2.155	-0.066
H10	0.628	1.754	1.232
H11	1.220	2.290	-0.366

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8469	1.0955	1.0975	1.5344	2.1707	2.7141	2.5877	2.8575	2.8437	3.5288
Cl2	1.8469		2.3947	2.4048	2.7855	2.9706	4.4253	3.3286	2.9206	3.7386	4.3005
H3	1.0955	2.3947		1.7969	2.1876	2.5139	2.8365	3.5299	3.8658	3.8267	4.3487
H4	1.0975	2.4048	1.7969		2.1908	3.0930	2.9856	2.8147	3.1576	2.6281	3.8228
C5	1.5344	2.7855	2.1876	2.1908		1.0984	1.8685	1.5287	2.1584	2.1806	2.1757
H6	2.1707	2.9706	2.5139	3.0930	1.0984		2.3903	2.1847	2.5390	3.0992	2.5103
Cl7	2.7141	4.4253	2.8365	2.9856	1.8685	2.3903		2.7835	3.7662	2.9895	2.9637
C8	2.5877	3.3286	3.5299	2.8147	1.5287	2.1847	2.7835		1.1012	1.1006	1.0987
H9	2.8575	2.9206	3.8658	3.1576	2.1584	2.5390	3.7662	1.1012		1.7881	1.7861
H10	2.8437	3.7386	3.8267	2.6281	2.1806	3.0992	2.9895	1.1006	1.7881		1.7863
H11	3.5288	4.3005	4.3487	3.8228	2.1757	2.5103	2.9637	1.0987	1.7861	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.969	C1	C5	Cl7	105.374
C1	C5	C8	115.304	Cl2	C1	H3	106.121
Cl2	C1	H4	106.736	Cl2	C1	C5	110.592
H3	C1	H4	110.046	H3	C1	C5	111.483
H4	C1	C5	111.614	C5	C8	H9	109.237
C5	C8	H10	111.012	C5	C8	H11	110.741
H6	C5	Cl7	104.328	H6	C5	C8	111.481
Cl7	C5	C8	109.637	H9	C8	H10	108.606
H9	C8	H11	108.561	H10	C8	H11	108.623

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

using model chemistry: BLYP/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	-0.236
2	Cl	-0.091
3	H	0.162
4	H	0.156
5	C	-0.142
6	H	0.153
7	Cl	-0.097
8	C	-0.271
9	H	0.130
10	H	0.116
11	H	0.120

	x	y	z	Total
	0.039	0.638	0.116	0.650
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	250.993
(<r²>)^1/2	15.843

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

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

States and conformations

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