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	hartrees
Energy at 0K	-616.226802
Energy at 298.15K	-616.236930
Nuclear repulsion energy	219.177334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	2932	46.94
2	A'	3235	2929	30.47
3	A'	3183	2883	24.23
4	A'	3165	2866	22.21
5	A'	3155	2857	34.50
6	A'	1630	1476	3.06
7	A'	1617	1464	1.22
8	A'	1613	1460	1.00
9	A'	1608	1456	0.52
10	A'	1541	1396	1.39
11	A'	1528	1383	8.15
12	A'	1462	1324	16.40
13	A'	1373	1243	24.45
14	A'	1207	1093	1.41
15	A'	1124	1018	1.15
16	A'	1086	983	2.89
17	A'	964	873	0.08
18	A'	792	717	66.00
19	A'	421	381	1.37
20	A'	353	320	3.71
21	A'	168	152	1.68
22	A"	3300	2988	19.45
23	A"	3235	2930	83.63
24	A"	3221	2917	0.24
25	A"	3182	2881	9.50
26	A"	1617	1464	5.27
27	A"	1436	1300	0.14
28	A"	1415	1281	0.75
29	A"	1336	1210	0.16
30	A"	1195	1082	0.20
31	A"	1000	906	0.56
32	A"	847	767	0.00
33	A"	787	713	2.54
34	A"	266	241	0.05
35	A"	121	109	0.35
36	A"	114	103	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.178	-0.994	0.000
H2	0.704	-1.336	0.880
H3	0.704	-1.336	-0.880
C4	0.000	0.515	0.000
H5	-0.578	0.805	0.873
H6	-0.578	0.805	-0.873
C7	1.347	1.242	0.000
H8	1.924	0.938	-0.872
H9	1.924	0.938	0.872
C10	1.192	2.762	0.000
H11	0.648	3.100	-0.878
H12	0.648	3.100	0.878
H13	2.160	3.253	0.000
Cl14	-1.404	-1.848	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0804	1.0804	1.5193	2.1376	2.1376	2.5235	2.7461	2.7461	3.8907	4.2129	4.2129	4.6866	1.7977
H2	1.0804		1.7592	2.1669	2.4955	3.0492	2.7993	3.1190	2.5809	4.2200	4.7715	4.4361	4.8942	2.3405
H3	1.0804	1.7592		2.1669	3.0492	2.4955	2.7993	2.5809	3.1190	4.2200	4.4361	4.7715	4.8942	2.3405
C4	1.5193	2.1669	2.1669		1.0862	1.0862	1.5311	2.1541	2.1541	2.5440	2.8055	2.8055	3.4877	2.7482
H5	2.1376	2.4955	3.0492	1.0862		1.7453	2.1587	3.0529	2.5055	2.7797	3.1357	2.6017	3.7755	2.9120
H6	2.1376	3.0492	2.4955	1.0862	1.7453		2.1587	2.5055	3.0529	2.7797	2.6017	3.1357	3.7755	2.9120
C7	2.5235	2.7993	2.7993	1.5311	2.1587	2.1587		1.0884	1.0884	1.5278	2.1701	2.1701	2.1687	4.1373
H8	2.7461	3.1190	2.5809	2.1541	3.0529	2.5055	1.0884		1.7432	2.1498	2.5099	3.0593	2.4844	4.4266
H9	2.7461	2.5809	3.1190	2.1541	2.5055	3.0529	1.0884	1.7432		2.1498	3.0593	2.5099	2.4844	4.4266
C10	3.8907	4.2200	4.2200	2.5440	2.7797	2.7797	1.5278	2.1498	2.1498		1.0865	1.0865	1.0856	5.2907
H11	4.2129	4.7715	4.4361	2.8055	3.1357	2.6017	2.1701	2.5099	3.0593	1.0865		1.7554	1.7556	5.4274
H12	4.2129	4.4361	4.7715	2.8055	2.6017	3.1357	2.1701	3.0593	2.5099	1.0865	1.7554		1.7556	5.4274
H13	4.6866	4.8942	4.8942	3.4877	3.7755	3.7755	2.1687	2.4844	2.4844	1.0856	1.7556	1.7556		6.2225
Cl14	1.7977	2.3405	2.3405	2.7482	2.9120	2.9120	4.1373	4.4266	4.4266	5.2907	5.4274	5.4274	6.2225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.122	C1	C4	H6	109.122
C1	C4	C7	111.631	H2	C1	H3	109.014
H2	C1	C4	111.812	H2	C1	Cl14	106.132
H3	C1	C4	111.812	H3	C1	Cl14	106.132
C4	C1	Cl14	111.619	C4	C7	H8	109.479
C4	C7	H9	109.479	C4	C7	C10	112.541
H5	C4	H6	106.911	H5	C4	C7	109.967
H6	C4	C7	109.967	C7	C10	H11	111.087
C7	C10	H12	111.087	C7	C10	H13	111.035
H8	C7	H9	106.416	H8	C7	C10	109.370
H9	C7	C10	109.370	H11	C10	H12	107.766
H11	C10	H13	107.857	H12	C10	H13	107.857

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

using model chemistry: HF/6-31G(2df,p)

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	-0.215
2	H	0.172
3	H	0.172
4	C	-0.229
5	H	0.143
6	H	0.143
7	C	-0.236
8	H	0.124
9	H	0.124
10	C	-0.410
11	H	0.136
12	H	0.136
13	H	0.138
14	Cl	-0.198

	x	y	z	Total
	2.047	1.466	0.000	2.518
CHELPG
AIM
ESP

	x	y	z
x	8.444	1.460	0.000
y	1.460	8.915	0.000
z	0.000	0.000	6.814

<r²>	256.553
(<r²>)^1/2	16.017

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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