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	hartrees
Energy at 0K	-618.008974
Energy at 298.15K	-618.018720
Nuclear repulsion energy	214.701314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3008	57.84
2	A'	3119	2999	26.74
3	A'	3060	2942	26.44
4	A'	3037	2919	26.71
5	A'	3030	2913	40.57
6	A'	1535	1476	16.70
7	A'	1522	1463	1.95
8	A'	1519	1460	1.62
9	A'	1503	1445	2.33
10	A'	1438	1382	7.89
11	A'	1398	1344	5.36
12	A'	1358	1305	18.75
13	A'	1289	1239	11.12
14	A'	1133	1089	6.94
15	A'	1087	1045	5.13
16	A'	1042	1001	6.89
17	A'	911	876	2.65
18	A'	678	651	47.76
19	A'	393	377	2.26
20	A'	317	305	5.00
21	A'	154	148	1.87
22	A"	3201	3077	30.58
23	A"	3130	3009	96.11
24	A"	3115	2994	3.17
25	A"	3072	2953	10.89
26	A"	1522	1463	12.47
27	A"	1330	1278	0.05
28	A"	1312	1261	1.09
29	A"	1240	1192	0.64
30	A"	1096	1054	0.02
31	A"	943	907	1.90
32	A"	809	778	0.03
33	A"	761	732	10.62
34	A"	232	223	0.04
35	A"	105	101	0.24
36	A"	100	96	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	-0.980	0.000
H2	0.792	-1.315	0.897
H3	0.792	-1.315	-0.897
C4	0.000	0.524	0.000
H5	-0.597	0.790	0.883
H6	-0.597	0.790	-0.883
C7	1.321	1.333	0.000
H8	1.920	1.060	-0.882
H9	1.920	1.060	0.882
C10	1.072	2.856	0.000
H11	0.502	3.162	-0.887
H12	0.502	3.162	0.887
H13	2.019	3.411	0.000
Cl14	-1.365	-1.953	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0922	1.0922	1.5271	2.1579	2.1579	2.5416	2.7701	2.7701	3.9189	4.2416	4.2416	4.7277	1.8998
H2	1.0922		1.7934	2.1941	2.5220	3.0866	2.8452	3.1747	2.6294	4.2752	4.8277	4.4860	4.9647	2.4214
H3	1.0922	1.7934		2.1941	3.0866	2.5220	2.8452	2.6294	3.1747	4.2752	4.4860	4.8277	4.9647	2.4214
C4	1.5271	2.1941	2.1941		1.0984	1.0984	1.5490	2.1802	2.1802	2.5660	2.8274	2.8274	3.5228	2.8287
H5	2.1579	2.5220	3.0866	1.0984		1.7659	2.1801	3.0862	2.5315	2.7982	3.1564	2.6133	3.8065	2.9828
H6	2.1579	3.0866	2.5220	1.0984	1.7659		2.1801	2.5315	3.0862	2.7982	2.6133	3.1564	3.8065	2.9828
C7	2.5416	2.8452	2.8452	1.5490	2.1801	2.1801		1.1009	1.1009	1.5433	2.1918	2.1918	2.1925	4.2443
H8	2.7701	3.1747	2.6294	2.1802	3.0862	2.5315	1.1009		1.7647	2.1734	2.5358	3.0923	2.5136	4.5443
H9	2.7701	2.6294	3.1747	2.1802	2.5315	3.0862	1.1009	1.7647		2.1734	3.0923	2.5358	2.5136	4.5443
C10	3.9189	4.2752	4.2752	2.5660	2.7982	2.7982	1.5433	2.1734	2.1734		1.0983	1.0983	1.0976	5.3912
H11	4.2416	4.8277	4.4860	2.8274	3.1564	2.6133	2.1918	2.5358	3.0923	1.0983		1.7745	1.7750	5.5166
H12	4.2416	4.4860	4.8277	2.8274	2.6133	3.1564	2.1918	3.0923	2.5358	1.0983	1.7745		1.7750	5.5166
H13	4.7277	4.9647	4.9647	3.5228	3.8065	3.8065	2.1925	2.5136	2.5136	1.0976	1.7750	1.7750		6.3425
Cl14	1.8998	2.4214	2.4214	2.8287	2.9828	2.9828	4.2443	4.5443	4.5443	5.3912	5.5166	5.5166	6.3425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.462	C1	C4	H6	109.462
C1	C4	C7	111.422	H2	C1	H3	110.374
H2	C1	C4	112.728	H2	C1	Cl14	104.817
H3	C1	C4	112.728	H3	C1	Cl14	104.817
C4	C1	Cl14	110.796	C4	C7	H8	109.560
C4	C7	H9	109.560	C4	C7	C10	112.161
H5	C4	H6	107.001	H5	C4	C7	109.695
H6	C4	C7	109.695	C7	C10	H11	111.027
C7	C10	H12	111.027	C7	C10	H13	111.119
H8	C7	H9	106.552	H8	C7	C10	109.424
H9	C7	C10	109.424	H11	C10	H12	107.780
H11	C10	H13	107.869	H12	C10	H13	107.869

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

using model chemistry: B3LYP/SDD

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	-0.532
2	H	0.240
3	H	0.240
4	C	-0.253
5	H	0.196
6	H	0.196
7	C	-0.300
8	H	0.177
9	H	0.177
10	C	-0.634
11	H	0.197
12	H	0.197
13	H	0.203
14	Cl	-0.104

	x	y	z	Total
	2.201	1.766	0.000	2.822
CHELPG
AIM
ESP

	x	y	z
x	8.101	1.838	0.000
y	1.838	8.653	0.000
z	0.000	0.000	5.937

<r²>	265.601
(<r²>)^1/2	16.297

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

using model chemistry: B3LYP/SDD

States and conformations

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