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	hartrees
Energy at 0K	-618.000585
Energy at 298.15K	-618.010296
Nuclear repulsion energy	215.729878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3014	3002	45.19
2	A'	3004	2992	23.84
3	A'	2957	2946	35.96
4	A'	2951	2940	20.91
5	A'	2933	2922	20.29
6	A'	1480	1474	6.33
7	A'	1466	1460	1.01
8	A'	1458	1452	0.77
9	A'	1450	1445	0.56
10	A'	1382	1377	1.65
11	A'	1348	1342	5.54
12	A'	1310	1304	17.41
13	A'	1240	1235	18.22
14	A'	1087	1083	2.72
15	A'	1015	1011	3.11
16	A'	982	978	5.82
17	A'	876	873	0.36
18	A'	675	672	55.31
19	A'	385	384	1.64
20	A'	314	313	4.12
21	A'	153	152	1.68
22	A"	3059	3047	21.10
23	A"	3010	2998	62.80
24	A"	2990	2979	11.17
25	A"	2954	2942	8.37
26	A"	1469	1463	7.37
27	A"	1299	1293	0.09
28	A"	1277	1272	1.27
29	A"	1199	1195	0.72
30	A"	1074	1070	0.87
31	A"	913	910	1.38
32	A"	778	775	0.03
33	A"	731	728	4.19
34	A"	247	246	0.04
35	A"	109	109	0.25
36	A"	105	105	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.207	-0.991	0.000
H2	0.737	-1.337	0.894
H3	0.737	-1.337	-0.894
C4	0.000	0.524	0.000
H5	-0.591	0.810	0.884
H6	-0.591	0.810	-0.884
C7	1.346	1.289	0.000
H8	1.938	0.990	-0.882
H9	1.938	0.990	0.882
C10	1.163	2.820	0.000
H11	0.607	3.156	-0.889
H12	0.607	3.156	0.889
H13	2.135	3.335	0.000
Cl14	-1.401	-1.907	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0958	1.0958	1.5293	2.1596	2.1596	2.5487	2.7752	2.7752	3.9296	4.2598	4.2598	4.7364	1.8500
H2	1.0958		1.7887	2.1924	2.5252	3.0884	2.8398	3.1645	2.6190	4.2737	4.8353	4.4946	4.9579	2.3863
H3	1.0958	1.7887		2.1924	3.0884	2.5252	2.8398	2.6190	3.1645	4.2737	4.4946	4.8353	4.9579	2.3863
C4	1.5293	2.1924	2.1924		1.1013	1.1013	1.5481	2.1796	2.1796	2.5739	2.8430	2.8430	3.5296	2.8060
H5	2.1596	2.5252	3.0884	1.1013		1.7676	2.1828	3.0900	2.5358	2.8104	3.1744	2.6336	3.8192	2.9702
H6	2.1596	3.0884	2.5252	1.1013	1.7676		2.1828	2.5358	3.0900	2.8104	2.6336	3.1744	3.8192	2.9702
C7	2.5487	2.8398	2.8398	1.5481	2.1828	2.1828		1.1032	1.1032	1.5427	2.1960	2.1960	2.1931	4.2141
H8	2.7752	3.1645	2.6190	2.1796	3.0900	2.5358	1.1032		1.7640	2.1742	2.5418	3.0977	2.5128	4.5078
H9	2.7752	2.6190	3.1645	2.1796	2.5358	3.0900	1.1032	1.7640		2.1742	3.0977	2.5418	2.5128	4.5078
C10	3.9296	4.2737	4.2737	2.5739	2.8104	2.8104	1.5427	2.1742	2.1742		1.1006	1.1006	1.0996	5.3779
H11	4.2598	4.8353	4.4946	2.8430	3.1744	2.6336	2.1960	2.5418	3.0977	1.1006		1.7772	1.7766	5.5184
H12	4.2598	4.4946	4.8353	2.8430	2.6336	3.1744	2.1960	3.0977	2.5418	1.1006	1.7772		1.7766	5.5184
H13	4.7364	4.9579	4.9579	3.5296	3.8192	3.8192	2.1931	2.5128	2.5128	1.0996	1.7766	1.7766		6.3230
Cl14	1.8500	2.3863	2.3863	2.8060	2.9702	2.9702	4.2141	4.5078	4.5078	5.3779	5.5184	5.5184	6.3230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.279	C1	C4	H6	109.279
C1	C4	C7	111.825	H2	C1	H3	109.405
H2	C1	C4	112.217	H2	C1	Cl14	105.319
H3	C1	C4	112.217	H3	C1	Cl14	105.319
C4	C1	Cl14	111.920	C4	C7	H8	109.446
C4	C7	H9	109.446	C4	C7	C10	112.766
H5	C4	H6	106.736	H5	C4	C7	109.793
H6	C4	C7	109.793	C7	C10	H11	111.258
C7	C10	H12	111.258	C7	C10	H13	111.086
H8	C7	H9	106.172	H8	C7	C10	109.398
H9	C7	C10	109.398	H11	C10	H12	107.671
H11	C10	H13	107.696	H12	C10	H13	107.696

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

using model chemistry: BLYP/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	-0.280
2	H	0.161
3	H	0.161
4	C	-0.180
5	H	0.123
6	H	0.123
7	C	-0.223
8	H	0.106
9	H	0.106
10	C	-0.280
11	H	0.103
12	H	0.103
13	H	0.107
14	Cl	-0.130

	x	y	z	Total
	2.014	1.581	0.000	2.561
CHELPG
AIM
ESP

	x	y	z
x	9.461	2.016	0.000
y	2.016	10.351	0.000
z	0.000	0.000	7.082

<r²>	264.702
(<r²>)^1/2	16.270

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

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

States and conformations

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