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	hartrees
Energy at 0K	-617.638672
Energy at 298.15K	-617.648429
Nuclear repulsion energy	216.993434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3037	27.22
2	A'	3004	2987	25.81
3	A'	2974	2957	25.78
4	A'	2969	2952	22.14
5	A'	2954	2937	20.68
6	A'	1435	1427	4.66
7	A'	1422	1413	0.87
8	A'	1414	1406	0.29
9	A'	1411	1403	0.85
10	A'	1349	1341	1.03
11	A'	1334	1326	6.84
12	A'	1277	1270	10.45
13	A'	1200	1193	17.55
14	A'	1090	1084	0.92
15	A'	1054	1048	1.43
16	A'	1018	1013	5.32
17	A'	886	881	1.82
18	A'	721	717	45.18
19	A'	385	383	1.56
20	A'	324	323	3.06
21	A'	153	152	1.33
22	A"	3069	3051	19.54
23	A"	3049	3031	35.23
24	A"	3021	3003	14.09
25	A"	2988	2971	7.25
26	A"	1422	1414	6.91
27	A"	1274	1267	0.24
28	A"	1252	1245	0.46
29	A"	1177	1170	0.55
30	A"	1050	1043	0.21
31	A"	896	891	1.12
32	A"	767	763	0.00
33	A"	730	726	4.98
34	A"	256	254	0.03
35	A"	118	117	0.36
36	A"	109	109	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.194	-0.991	0.000
H2	0.737	-1.340	0.900
H3	0.737	-1.340	-0.900
C4	0.000	0.519	0.000
H5	-0.597	0.810	0.891
H6	-0.597	0.810	-0.891
C7	1.341	1.269	0.000
H8	1.937	0.962	-0.889
H9	1.937	0.962	0.889
C10	1.167	2.791	0.000
H11	0.605	3.132	-0.895
H12	0.605	3.132	0.895
H13	2.146	3.310	0.000
Cl14	-1.395	-1.880	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1076	1.1076	1.5225	2.1595	2.1595	2.5348	2.7644	2.7644	3.9055	4.2391	4.2391	4.7235	1.8205
H2	1.1076		1.8004	2.1927	2.5301	3.0997	2.8251	3.1523	2.5957	4.2496	4.8203	4.4737	4.9413	2.3764
H3	1.1076	1.8004		2.1927	3.0997	2.5301	2.8251	2.5957	3.1523	4.2496	4.4737	4.8203	4.9413	2.3764
C4	1.5225	2.1927	2.1927		1.1112	1.1112	1.5366	2.1762	2.1762	2.5542	2.8275	2.8275	3.5208	2.7749
H5	2.1595	2.5301	3.0997	1.1112		1.7812	2.1822	3.0999	2.5386	2.7982	3.1662	2.6149	3.8171	2.9435
H6	2.1595	3.0997	2.5301	1.1112	1.7812		2.1822	2.5386	3.0999	2.7982	2.6149	3.1662	3.8171	2.9435
C7	2.5348	2.8251	2.8251	1.5366	2.1822	2.1822		1.1128	1.1128	1.5320	2.1938	2.1938	2.1940	4.1716
H8	2.7644	3.1523	2.5957	2.1762	3.0999	2.5386	1.1128		1.7770	2.1744	2.5460	3.1083	2.5192	4.4683
H9	2.7644	2.5957	3.1523	2.1762	2.5386	3.0999	1.1128	1.7770		2.1744	3.1083	2.5460	2.5192	4.4683
C10	3.9055	4.2496	4.2496	2.5542	2.7982	2.7982	1.5320	2.1744	2.1744		1.1099	1.1099	1.1084	5.3273
H11	4.2391	4.8203	4.4737	2.8275	3.1662	2.6149	2.1938	2.5460	3.1083	1.1099		1.7892	1.7907	5.4698
H12	4.2391	4.4737	4.8203	2.8275	2.6149	3.1662	2.1938	3.1083	2.5460	1.1099	1.7892		1.7907	5.4698
H13	4.7235	4.9413	4.9413	3.5208	3.8171	3.8171	2.1940	2.5192	2.5192	1.1084	1.7907	1.7907		6.2828
Cl14	1.8205	2.3764	2.3764	2.7749	2.9435	2.9435	4.1716	4.4683	4.4683	5.3273	5.4698	5.4698	6.2828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.162	C1	C4	H6	109.162
C1	C4	C7	111.910	H2	C1	H3	108.736
H2	C1	C4	111.994	H2	C1	Cl14	105.922
H3	C1	C4	111.994	H3	C1	Cl14	105.922
C4	C1	Cl14	111.902	C4	C7	H8	109.409
C4	C7	H9	109.409	C4	C7	C10	112.684
H5	C4	H6	106.535	H5	C4	C7	109.960
H6	C4	C7	109.960	C7	C10	H11	111.268
C7	C10	H12	111.268	C7	C10	H13	111.376
H8	C7	H9	105.963	H8	C7	C10	109.577
H9	C7	C10	109.577	H11	C10	H12	107.416
H11	C10	H13	107.658	H12	C10	H13	107.658

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.092
2	H	0.076
3	H	0.076
4	C	-0.015
5	H	0.037
6	H	0.037
7	C	-0.089
8	H	0.026
9	H	0.026
10	C	-0.049
11	H	0.036
12	H	0.036
13	H	0.031
14	Cl	-0.137

	x	y	z	Total
	1.765	1.345	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	8.955	1.712	0.000
y	1.712	9.816	0.000
z	0.000	0.000	6.938

<r²>	260.047
(<r²>)^1/2	16.126

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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