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	hartrees
Energy at 0K	-578.449016
Energy at 298.15K	-578.456661
Nuclear repulsion energy	158.527214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3002	24.89
2	A'	3115	2962	26.25
3	A'	3086	2935	10.69
4	A'	3069	2918	20.57
5	A'	1535	1460	7.25
6	A'	1519	1445	0.72
7	A'	1514	1440	1.90
8	A'	1438	1367	2.60
9	A'	1398	1329	11.59
10	A'	1307	1243	23.08
11	A'	1139	1083	0.85
12	A'	1069	1017	2.01
13	A'	926	881	15.80
14	A'	764	726	38.33
15	A'	368	350	3.09
16	A'	236	224	2.16
17	A"	3178	3022	22.83
18	A"	3147	2993	28.82
19	A"	3124	2970	0.04
20	A"	1525	1450	9.25
21	A"	1338	1272	0.03
22	A"	1265	1203	0.29
23	A"	1117	1062	1.56
24	A"	881	838	0.12
25	A"	760	722	4.48
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	0.900	-0.638	0.000
C3	2.372	-0.235	0.000
Cl4	-1.739	0.132	0.000
H5	0.163	1.199	0.887
H6	0.163	1.199	-0.887
H7	0.674	-1.251	-0.880
H8	0.674	-1.251	0.880
H9	3.016	-1.119	0.000
H10	2.624	0.360	-0.885
H11	2.624	0.360	0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5162	2.5083	1.7967	1.0931	1.0931	2.1420	2.1420	3.4630	2.7781	2.7781
C2	1.5162		1.5253	2.7499	2.1692	2.1692	1.0960	1.0960	2.1700	2.1794	2.1794
C3	2.5083	1.5253		4.1274	2.7785	2.7785	2.1654	2.1654	1.0945	1.0961	1.0961
Cl4	1.7967	2.7499	4.1274		2.3551	2.3551	2.9174	2.9174	4.9177	4.4581	4.4581
H5	1.0931	2.1692	2.7785	2.3551		1.7743	3.0638	2.5031	3.7819	3.1465	2.5998
H6	1.0931	2.1692	2.7785	2.3551	1.7743		2.5031	3.0638	3.7819	2.5998	3.1465
H7	2.1420	1.0960	2.1654	2.9174	3.0638	2.5031		1.7593	2.5058	2.5296	3.0845
H8	2.1420	1.0960	2.1654	2.9174	2.5031	3.0638	1.7593		2.5058	3.0845	2.5296
H9	3.4630	2.1700	1.0945	4.9177	3.7819	3.7819	2.5058	2.5058		1.7681	1.7681
H10	2.7781	2.1794	1.0961	4.4581	3.1465	2.5998	2.5296	3.0845	1.7681		1.7705
H11	2.7781	2.1794	1.0961	4.4581	2.5998	3.1465	3.0845	2.5296	1.7681	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.113	C1	C2	H7	109.110
C1	C2	H8	109.110	C2	C1	Cl4	111.933
C2	C1	H5	111.447	C2	C1	H6	111.447
C2	C3	H9	110.777	C2	C3	H10	111.436
C2	C3	H11	111.436	C3	C2	H7	110.321
C3	C2	H8	110.321	Cl4	C1	H5	106.622
Cl4	C1	H6	106.622	H5	C1	H6	108.510
H7	C2	H8	106.755	H9	C3	H10	107.636
H9	C3	H11	107.636	H10	C3	H11	107.740

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

using model chemistry: HSEh1PBE/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	-0.425
2	C	-0.312
3	C	-0.524
4	Cl	-0.078
5	H	0.215
6	H	0.215
7	H	0.188
8	H	0.188
9	H	0.185
10	H	0.174
11	H	0.174

	x	y	z	Total
	2.305	0.289	0.000	2.323
CHELPG
AIM
ESP

	x	y	z
x	8.094	0.038	0.000
y	0.038	5.430	0.000
z	0.000	0.000	5.189

<r²>	151.996
(<r²>)^1/2	12.329

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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