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	hartrees
Energy at 0K	-578.422312
Energy at 298.15K	-578.429959
HF Energy	-578.422312
Nuclear repulsion energy	158.558793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3002	23.70
2	A'	3116	2961	25.58
3	A'	3089	2935	10.02
4	A'	3071	2919	20.13
5	A'	1535	1458	7.55
6	A'	1519	1444	0.79
7	A'	1514	1439	1.93
8	A'	1438	1366	2.70
9	A'	1398	1329	11.95
10	A'	1307	1242	22.21
11	A'	1140	1083	0.88
12	A'	1071	1017	2.01
13	A'	927	881	16.08
14	A'	766	728	37.72
15	A'	368	350	3.02
16	A'	235	224	2.15
17	A"	3180	3022	21.98
18	A"	3150	2994	27.19
19	A"	3127	2971	0.03
20	A"	1525	1449	9.46
21	A"	1338	1271	0.04
22	A"	1265	1202	0.28
23	A"	1117	1062	1.56
24	A"	881	837	0.13
25	A"	760	722	4.64
26	A"	227	216	0.02
27	A"	122	116	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.582	0.000
C2	0.899	-0.639	0.000
C3	2.371	-0.237	0.000
Cl4	-1.739	0.134	0.000
H5	0.164	1.199	0.887
H6	0.164	1.199	-0.887
H7	0.672	-1.252	-0.880
H8	0.672	-1.252	0.880
H9	3.015	-1.123	0.000
H10	2.624	0.357	-0.885
H11	2.624	0.357	0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5164	2.5085	1.7954	1.0932	1.0932	2.1422	2.1422	3.4632	2.7785	2.7785
C2	1.5164		1.5253	2.7491	2.1693	2.1693	1.0961	1.0961	2.1699	2.1795	2.1795
C3	2.5085	1.5253		4.1264	2.7786	2.7786	2.1654	2.1654	1.0946	1.0962	1.0962
Cl4	1.7954	2.7491	4.1264		2.3541	2.3541	2.9169	2.9169	4.9167	4.4572	4.4572
H5	1.0932	2.1693	2.7786	2.3541		1.7745	3.0640	2.5032	3.7820	3.1467	2.5999
H6	1.0932	2.1693	2.7786	2.3541	1.7745		2.5032	3.0640	3.7820	2.5999	3.1467
H7	2.1422	1.0961	2.1654	2.9169	3.0640	2.5032		1.7596	2.5055	2.5296	3.0846
H8	2.1422	1.0961	2.1654	2.9169	2.5032	3.0640	1.7596		2.5055	3.0846	2.5296
H9	3.4632	2.1699	1.0946	4.9167	3.7820	3.7820	2.5055	2.5055		1.7683	1.7683
H10	2.7785	2.1795	1.0962	4.4572	3.1467	2.5999	2.5296	3.0846	1.7683		1.7708
H11	2.7785	2.1795	1.0962	4.4572	2.5999	3.1467	3.0846	2.5296	1.7683	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.119	C1	C2	H7	109.108
C1	C2	H8	109.108	C2	C1	Cl4	111.942
C2	C1	H5	111.435	C2	C1	H6	111.435
C2	C3	H9	110.761	C2	C3	H10	111.438
C2	C3	H11	111.438	C3	C2	H7	110.314
C3	C2	H8	110.314	Cl4	C1	H5	106.631
Cl4	C1	H6	106.631	H5	C1	H6	108.509
H7	C2	H8	106.767	H9	C3	H10	107.638
H9	C3	H11	107.638	H10	C3	H11	107.750

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

using model chemistry: PBE1PBE/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	-0.431
2	C	-0.319
3	C	-0.531
4	Cl	-0.076
5	H	0.217
6	H	0.217
7	H	0.191
8	H	0.191
9	H	0.187
10	H	0.177
11	H	0.177

	x	y	z	Total
	2.306	0.286	0.000	2.324
CHELPG
AIM
ESP

	x	y	z
x	8.079	0.036	0.000
y	0.036	5.424	0.000
z	0.000	0.000	5.183

<r²>	151.938
(<r²>)^1/2	12.326

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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