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	hartrees
Energy at 0K	-611.165439
Energy at 298.15K	-611.175033
Nuclear repulsion energy	214.592500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3107	1.57
2	A'	3354	2993	2.55
3	A'	3341	2981	0.60
4	A'	3337	2978	2.90
5	A'	3313	2957	2.20
6	A'	1697	1514	2.68
7	A'	1678	1497	0.78
8	A'	1662	1483	1.29
9	A'	1629	1454	0.52
10	A'	1580	1410	0.49
11	A'	1526	1362	4.82
12	A'	1453	1297	3.83
13	A'	1355	1209	22.48
14	A'	1209	1079	3.37
15	A'	1137	1014	0.55
16	A'	1101	983	3.96
17	A'	980	875	1.29
18	A'	844	753	26.89
19	A'	404	361	2.11
20	A'	339	302	2.11
21	A'	159	142	1.74
22	A"	3484	3109	3.13
23	A"	3470	3097	1.12
24	A"	3456	3084	0.36
25	A"	3440	3070	1.16
26	A"	1688	1507	4.08
27	A"	1426	1273	0.03
28	A"	1400	1249	0.03
29	A"	1332	1189	0.11
30	A"	1174	1048	0.86
31	A"	1003	895	0.37
32	A"	848	756	0.59
33	A"	786	701	7.24
34	A"	241	215	0.05
35	A"	113	101	0.62
36	A"	97	87	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.193	-1.009	0.000
H2	0.734	-1.351	0.902
H3	0.734	-1.351	-0.902
C4	0.000	0.534	0.000
H5	-0.580	0.827	0.892
H6	-0.580	0.827	-0.892
C7	1.379	1.269	0.000
H8	1.956	0.962	-0.890
H9	1.956	0.962	0.890
C10	1.211	2.815	0.000
H11	0.657	3.146	-0.892
H12	0.657	3.146	0.892
H13	2.195	3.308	0.000
Cl14	-1.437	-1.890	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1057	1.1057	1.5552	2.1825	2.1825	2.5688	2.7901	2.7901	3.9578	4.2754	4.2754	4.7588	1.8525
H2	1.1057		1.8035	2.2144	2.5432	3.1119	2.8448	3.1701	2.6153	4.2891	4.8420	4.4974	4.9647	2.4118
H3	1.1057	1.8035		2.2144	3.1119	2.5432	2.8448	2.6153	3.1701	4.2891	4.4974	4.8420	4.9647	2.4118
C4	1.5552	2.2144	2.2144		1.1035	1.1035	1.5630	2.1910	2.1910	2.5828	2.8376	2.8376	3.5373	2.8179
H5	2.1825	2.5432	3.1119	1.1035		1.7835	2.1980	3.1025	2.5399	2.8211	3.1774	2.6292	3.8282	2.9847
H6	2.1825	3.1119	2.5432	1.1035	1.7835		2.1980	2.5399	3.1025	2.8211	2.6292	3.1774	3.8282	2.9847
C7	2.5688	2.8448	2.8448	1.5630	2.1980	2.1980		1.1041	1.1041	1.5554	2.2000	2.2000	2.1958	4.2322
H8	2.7901	3.1701	2.6153	2.1910	3.1025	2.5399	1.1041		1.7798	2.1872	2.5412	3.1039	2.5206	4.5205
H9	2.7901	2.6153	3.1701	2.1910	2.5399	3.1025	1.1041	1.7798		2.1872	3.1039	2.5412	2.5206	4.5205
C10	3.9578	4.2891	4.2891	2.5828	2.8211	2.8211	1.5554	2.1872	2.1872		1.1007	1.1007	1.1008	5.3991
H11	4.2754	4.8420	4.4974	2.8376	3.1774	2.6292	2.2000	2.5412	3.1039	1.1007		1.7847	1.7852	5.5268
H12	4.2754	4.4974	4.8420	2.8376	2.6292	3.1774	2.2000	3.1039	2.5412	1.1007	1.7847		1.7852	5.5268
H13	4.7588	4.9647	4.9647	3.5373	3.8282	3.8282	2.1958	2.5206	2.5206	1.1008	1.7852	1.7852		6.3410
Cl14	1.8525	2.4118	2.4118	2.8179	2.9847	2.9847	4.2322	4.5205	4.5205	5.3991	5.5268	5.5268	6.3410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.168	C1	C4	H6	109.168
C1	C4	C7	110.938	H2	C1	H3	109.288
H2	C1	C4	111.533	H2	C1	Cl14	106.486
H3	C1	C4	111.533	H3	C1	Cl14	106.486
C4	C1	Cl14	111.265	C4	C7	H8	109.263
C4	C7	H9	109.263	C4	C7	C10	111.839
H5	C4	H6	107.827	H5	C4	C7	109.840
H6	C4	C7	109.840	C7	C10	H11	110.678
C7	C10	H12	110.678	C7	C10	H13	110.345
H8	C7	H9	107.406	H8	C7	C10	109.483
H9	C7	C10	109.483	H11	C10	H12	108.328
H11	C10	H13	108.366	H12	C10	H13	108.366

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

using model chemistry: B3LYP/STO-3G

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	-0.096
2	H	0.103
3	H	0.103
4	C	-0.127
5	H	0.084
6	H	0.084
7	C	-0.128
8	H	0.071
9	H	0.071
10	C	-0.217
11	H	0.075
12	H	0.075
13	H	0.076
14	Cl	-0.173

	x	y	z	Total
	2.078	1.476	0.000	2.549
CHELPG
AIM
ESP

	x	y	z
x	4.545	1.165	0.000
y	1.165	4.422	0.000
z	0.000	0.000	3.133

<r²>	264.396
(<r²>)^1/2	16.260

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

using model chemistry: B3LYP/STO-3G

States and conformations

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