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	hartrees
Energy at 0K	-617.686172
Energy at 298.15K	-617.695917
Nuclear repulsion energy	217.434342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3015	33.36
2	A'	3009	2982	27.35
3	A'	2970	2943	36.43
4	A'	2967	2940	16.37
5	A'	2950	2923	17.26
6	A'	1463	1450	8.05
7	A'	1450	1437	1.74
8	A'	1441	1428	0.54
9	A'	1435	1422	0.61
10	A'	1366	1354	2.66
11	A'	1342	1330	7.19
12	A'	1299	1288	19.12
13	A'	1228	1216	11.09
14	A'	1093	1083	2.36
15	A'	1045	1036	2.41
16	A'	1011	1002	6.60
17	A'	886	878	1.49
18	A'	717	710	49.87
19	A'	385	382	1.54
20	A'	323	320	3.08
21	A'	152	150	1.60
22	A"	3068	3040	19.68
23	A"	3036	3009	45.90
24	A"	3011	2983	13.57
25	A"	2978	2951	6.52
26	A"	1453	1440	8.83
27	A"	1288	1277	0.11
28	A"	1268	1257	1.35
29	A"	1191	1180	0.90
30	A"	1073	1063	0.83
31	A"	906	898	1.64
32	A"	771	764	0.02
33	A"	726	719	5.24
34	A"	249	247	0.04
35	A"	110	109	0.30
36	A"	107	106	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.190	-0.990	0.000
H2	0.728	-1.334	0.894
H3	0.728	-1.334	-0.894
C4	0.000	0.519	0.000
H5	-0.591	0.811	0.885
H6	-0.591	0.811	-0.885
C7	1.344	1.264	0.000
H8	1.933	0.958	-0.883
H9	1.933	0.958	0.883
C10	1.173	2.786	0.000
H11	0.618	3.125	-0.889
H12	0.618	3.125	0.889
H13	2.148	3.298	0.000
Cl14	-1.398	-1.876	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0986	1.0986	1.5207	2.1534	2.1534	2.5317	2.7588	2.7588	3.9019	4.2318	4.2318	4.7132	1.8191
H2	1.0986		1.7887	2.1823	2.5181	3.0832	2.8159	3.1410	2.5899	4.2397	4.8040	4.4608	4.9264	2.3690
H3	1.0986	1.7887		2.1823	3.0832	2.5181	2.8159	2.5899	3.1410	4.2397	4.4608	4.8040	4.9264	2.3690
C4	1.5207	2.1823	2.1823		1.1033	1.1033	1.5363	2.1701	2.1701	2.5530	2.8224	2.8224	3.5121	2.7733
H5	2.1534	2.5181	3.0832	1.1033		1.7694	2.1747	3.0848	2.5283	2.7920	3.1561	2.6107	3.8033	2.9423
H6	2.1534	3.0832	2.5181	1.1033	1.7694		2.1747	2.5283	3.0848	2.7920	2.6107	3.1561	3.8033	2.9423
C7	2.5317	2.8159	2.8159	1.5363	2.1747	2.1747		1.1048	1.1048	1.5317	2.1867	2.1867	2.1869	4.1686
H8	2.7588	3.1410	2.5899	2.1701	3.0848	2.5283	1.1048		1.7655	2.1676	2.5353	3.0930	2.5097	4.4621
H9	2.7588	2.5899	3.1410	2.1701	2.5283	3.0848	1.1048	1.7655		2.1676	3.0930	2.5353	2.5097	4.4621
C10	3.9019	4.2397	4.2397	2.5530	2.7920	2.7920	1.5317	2.1676	2.1676		1.1018	1.1018	1.1005	5.3245
H11	4.2318	4.8040	4.4608	2.8224	3.1561	2.6107	2.1867	2.5353	3.0930	1.1018		1.7778	1.7780	5.4653
H12	4.2318	4.4608	4.8040	2.8224	2.6107	3.1561	2.1867	3.0930	2.5353	1.1018	1.7778		1.7780	5.4653
H13	4.7132	4.9264	4.9264	3.5121	3.8033	3.8033	2.1869	2.5097	2.5097	1.1005	1.7780	1.7780		6.2724
Cl14	1.8191	2.3690	2.3690	2.7733	2.9423	2.9423	4.1686	4.4621	4.4621	5.3245	5.4653	5.4653	6.2724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.273	C1	C4	H6	109.273
C1	C4	C7	111.820	H2	C1	H3	108.996
H2	C1	C4	111.845	H2	C1	Cl14	105.921
H3	C1	C4	111.845	H3	C1	Cl14	105.921
C4	C1	Cl14	111.967	C4	C7	H8	109.421
C4	C7	H9	109.421	C4	C7	C10	112.638
H5	C4	H6	106.612	H5	C4	C7	109.861
H6	C4	C7	109.861	C7	C10	H11	111.221
C7	C10	H12	111.221	C7	C10	H13	111.316
H8	C7	H9	106.071	H8	C7	C10	109.539
H9	C7	C10	109.539	H11	C10	H12	107.559
H11	C10	H13	107.669	H12	C10	H13	107.669

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)

using model chemistry: PBEPBE/6-311G**

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	-0.335
2	H	0.181
3	H	0.181
4	C	-0.230
5	H	0.145
6	H	0.145
7	C	-0.274
8	H	0.128
9	H	0.128
10	C	-0.331
11	H	0.123
12	H	0.123
13	H	0.126
14	Cl	-0.108

	x	y	z	Total
	1.942	1.499	0.000	2.453
CHELPG
AIM
ESP

	x	y	z
x	9.368	1.901	0.000
y	1.901	10.187	0.000
z	0.000	0.000	7.066

<r²>	260.035
(<r²>)^1/2	16.126

All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)