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	hartrees
Energy at 0K	-578.410603
Energy at 298.15K	-578.418277
HF Energy	-578.238293
Nuclear repulsion energy	158.058524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3001	28.23
2	A'	3130	2971	24.76
3	A'	3097	2940	11.30
4	A'	3081	2924	20.62
5	A'	1559	1480	5.24
6	A'	1543	1465	0.52
7	A'	1537	1459	1.96
8	A'	1460	1386	1.72
9	A'	1416	1344	10.22
10	A'	1325	1258	27.60
11	A'	1145	1087	0.79
12	A'	1064	1010	2.02
13	A'	927	880	12.33
14	A'	755	717	38.99
15	A'	368	349	3.21
16	A'	239	227	2.19
17	A"	3192	3030	22.50
18	A"	3156	2995	34.36
19	A"	3134	2975	0.03
20	A"	1549	1471	7.52
21	A"	1353	1284	0.02
22	A"	1283	1217	0.34
23	A"	1130	1073	1.26
24	A"	893	848	0.08
25	A"	769	730	3.28
26	A"	235	223	0.02
27	A"	123	116	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	0.907	-0.634	0.000
C3	2.382	-0.225	0.000
Cl4	-1.747	0.123	0.000
H5	0.157	1.202	0.887
H6	0.157	1.202	-0.887
H7	0.684	-1.246	-0.879
H8	0.684	-1.246	0.879
H9	3.027	-1.107	0.000
H10	2.630	0.369	-0.885
H11	2.630	0.369	0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5206	2.5166	1.8078	1.0907	1.0907	2.1445	2.1445	3.4688	2.7835	2.7835
C2	1.5206		1.5309	2.7604	2.1722	2.1722	1.0940	1.0940	2.1723	2.1815	2.1815
C3	2.5166	1.5309		4.1443	2.7879	2.7879	2.1676	2.1676	1.0929	1.0943	1.0943
Cl4	1.8078	2.7604	4.1443		2.3616	2.3616	2.9260	2.9260	4.9306	4.4730	4.4730
H5	1.0907	2.1722	2.7879	2.3616		1.7734	3.0639	2.5040	3.7887	3.1537	2.6093
H6	1.0907	2.1722	2.7879	2.3616	1.7734		2.5040	3.0639	3.7887	2.6093	3.1537
H7	2.1445	1.0940	2.1676	2.9260	3.0639	2.5040		1.7580	2.5062	2.5293	3.0834
H8	2.1445	1.0940	2.1676	2.9260	2.5040	3.0639	1.7580		2.5062	3.0834	2.5293
H9	3.4688	2.1723	1.0929	4.9306	3.7887	3.7887	2.5062	2.5062		1.7667	1.7667
H10	2.7835	2.1815	1.0943	4.4730	3.1537	2.6093	2.5293	3.0834	1.7667		1.7692
H11	2.7835	2.1815	1.0943	4.4730	2.6093	3.1537	3.0834	2.5293	1.7667	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.120	C1	C2	H7	109.123
C1	C2	H8	109.123	C2	C1	Cl4	111.776
C2	C1	H5	111.520	C2	C1	H6	111.520
C2	C3	H9	110.662	C2	C3	H10	111.321
C2	C3	H11	111.321	C3	C2	H7	110.226
C3	C2	H8	110.226	Cl4	C1	H5	106.491
Cl4	C1	H6	106.491	H5	C1	H6	108.776
H7	C2	H8	106.919	H9	C3	H10	107.750
H9	C3	H11	107.750	H10	C3	H11	107.878

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)

using model chemistry: B2PLYP/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	-0.367
2	C	-0.275
3	C	-0.472
4	Cl	-0.104
5	H	0.199
6	H	0.199
7	H	0.170
8	H	0.170
9	H	0.167
10	H	0.157
11	H	0.157

	x	y	z
x	8.031	0.070	0.000
y	0.070	5.363	0.000
z	0.000	0.000	5.145

<r²>	153.134
(<r²>)^1/2	12.375

All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)