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	hartrees
Energy at 0K	-575.610643
Energy at 298.15K	-575.618295
HF Energy	-575.610643
Nuclear repulsion energy	156.069423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3037	20.22
2	A'	3141	3026	8.75
3	A'	3098	2985	5.59
4	A'	3069	2956	16.23
5	A'	1566	1508	11.43
6	A'	1549	1492	5.41
7	A'	1527	1471	3.73
8	A'	1461	1407	12.97
9	A'	1388	1337	5.90
10	A'	1298	1250	21.51
11	A'	1147	1105	3.35
12	A'	1040	1002	5.42
13	A'	926	892	17.17
14	A'	702	676	45.28
15	A'	359	346	5.07
16	A'	234	226	2.86
17	A"	3217	3099	7.47
18	A"	3156	3040	20.60
19	A"	3130	3015	2.81
20	A"	1563	1506	13.09
21	A"	1363	1313	0.08
22	A"	1276	1229	0.00
23	A"	1102	1061	1.70
24	A"	893	860	0.38
25	A"	774	746	7.91
26	A"	239	231	0.07
27	A"	117	113	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	0.960	-0.561	0.000
C3	2.412	-0.049	0.000
Cl4	-1.781	-0.021	0.000
H5	0.082	1.225	0.898
H6	0.082	1.225	-0.898
H7	0.776	-1.178	-0.885
H8	0.776	-1.178	0.885
H9	3.112	-0.890	0.000
H10	2.609	0.561	-0.889
H11	2.609	0.561	0.889

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5167	2.5009	1.8905	1.0902	1.0902	2.1436	2.1436	3.4564	2.7571	2.7571
C2	1.5167		1.5388	2.7942	2.1837	2.1837	1.0953	1.0953	2.1769	2.1834	2.1834
C3	2.5009	1.5388		4.1928	2.8033	2.8033	2.1762	2.1762	1.0949	1.0961	1.0961
Cl4	1.8905	2.7942	4.1928		2.4147	2.4147	2.9429	2.9429	4.9700	4.5172	4.5172
H5	1.0902	2.1837	2.8033	2.4147		1.7969	3.0726	2.5018	3.8034	3.1660	2.6132
H6	1.0902	2.1837	2.8033	2.4147	1.7969		2.5018	3.0726	3.8034	2.6132	3.1660
H7	2.1436	1.0953	2.1762	2.9429	3.0726	2.5018		1.7709	2.5153	2.5273	3.0881
H8	2.1436	1.0953	2.1762	2.9429	2.5018	3.0726	1.7709		2.5153	3.0881	2.5273
H9	3.4564	2.1769	1.0949	4.9700	3.8034	3.8034	2.5153	2.5153		1.7747	1.7747
H10	2.7571	2.1834	1.0961	4.5172	3.1660	2.6132	2.5273	3.0881	1.7747		1.7780
H11	2.7571	2.1834	1.0961	4.5172	2.6132	3.1660	3.0881	2.5273	1.7747	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.869	C1	C2	H7	109.245
C1	C2	H8	109.245	C2	C1	Cl4	109.699
C2	C1	H5	112.763	C2	C1	H6	112.763
C2	C3	H9	110.364	C2	C3	H10	110.803
C2	C3	H11	110.803	C3	C2	H7	110.281
C3	C2	H8	110.281	Cl4	C1	H5	105.019
Cl4	C1	H6	105.019	H5	C1	H6	110.988
H7	C2	H8	107.883	H9	C3	H10	108.191
H9	C3	H11	108.191	H10	C3	H11	108.398

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

using model chemistry: HSEh1PBE/3-21G

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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