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	hartrees
Energy at 0K	-617.625132
Energy at 298.15K	-617.634887
Nuclear repulsion energy	217.263637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3024	28.99
2	A'	3019	2978	25.94
3	A'	2987	2946	27.96
4	A'	2982	2941	19.05
5	A'	2965	2924	17.62
6	A'	1476	1456	4.71
7	A'	1463	1443	1.63
8	A'	1454	1434	0.66
9	A'	1450	1430	0.34
10	A'	1379	1360	1.71
11	A'	1351	1333	8.23
12	A'	1305	1287	16.48
13	A'	1227	1211	13.78
14	A'	1097	1082	2.26
15	A'	1048	1034	1.74
16	A'	1015	1001	6.93
17	A'	889	877	1.78
18	A'	724	714	47.55
19	A'	386	380	1.80
20	A'	325	320	3.22
21	A'	153	151	1.58
22	A"	3082	3039	20.33
23	A"	3060	3018	37.91
24	A"	3033	2992	12.90
25	A"	3000	2959	7.58
26	A"	1467	1447	7.11
27	A"	1292	1274	0.16
28	A"	1273	1255	0.85
29	A"	1197	1181	0.54
30	A"	1076	1061	0.32
31	A"	908	896	1.44
32	A"	773	763	0.00
33	A"	729	719	5.48
34	A"	254	251	0.02
35	A"	115	113	0.62
36	A"	109	108	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.185	-0.991	0.000
H2	0.728	-1.335	0.894
H3	0.728	-1.335	-0.894
C4	0.000	0.521	0.000
H5	-0.591	0.815	0.886
H6	-0.591	0.815	-0.886
C7	1.349	1.260	0.000
H8	1.938	0.951	-0.884
H9	1.938	0.951	0.884
C10	1.184	2.784	0.000
H11	0.628	3.125	-0.890
H12	0.628	3.125	0.890
H13	2.161	3.293	0.000
Cl14	-1.404	-1.873	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1010	1.1010	1.5234	2.1565	2.1565	2.5339	2.7610	2.7610	3.9050	4.2345	4.2345	4.7178	1.8181
H2	1.1010		1.7881	2.1851	2.5226	3.0873	2.8141	3.1385	2.5864	4.2397	4.8048	4.4614	4.9267	2.3740
H3	1.1010	1.7881		2.1851	3.0873	2.5226	2.8141	2.5864	3.1385	4.2397	4.4614	4.8048	4.9267	2.3740
C4	1.5234	2.1851	2.1851		1.1046	1.1046	1.5377	2.1727	2.1727	2.5541	2.8227	2.8227	3.5149	2.7757
H5	2.1565	2.5226	3.0873	1.1046		1.7716	2.1778	3.0891	2.5320	2.7946	3.1580	2.6117	3.8074	2.9454
H6	2.1565	3.0873	2.5226	1.1046	1.7716		2.1778	2.5320	3.0891	2.7946	2.6117	3.1580	3.8074	2.9454
C7	2.5339	2.8141	2.8141	1.5377	2.1778	2.1778		1.1063	1.1063	1.5329	2.1884	2.1884	2.1894	4.1708
H8	2.7610	3.1385	2.5864	2.1727	3.0891	2.5320	1.1063		1.7677	2.1701	2.5381	3.0963	2.5132	4.4639
H9	2.7610	2.5864	3.1385	2.1727	2.5320	3.0891	1.1063	1.7677		2.1701	3.0963	2.5381	2.5132	4.4639
C10	3.9050	4.2397	4.2397	2.5541	2.7946	2.7946	1.5329	2.1701	2.1701		1.1031	1.1031	1.1018	5.3282
H11	4.2345	4.8048	4.4614	2.8227	3.1580	2.6117	2.1884	2.5381	3.0963	1.1031		1.7794	1.7804	5.4687
H12	4.2345	4.4614	4.8048	2.8227	2.6117	3.1580	2.1884	3.0963	2.5381	1.1031	1.7794		1.7804	5.4687
H13	4.7178	4.9267	4.9267	3.5149	3.8074	3.8074	2.1894	2.5132	2.5132	1.1018	1.7804	1.7804		6.2772
Cl14	1.8181	2.3740	2.3740	2.7757	2.9454	2.9454	4.1708	4.4639	4.4639	5.3282	5.4687	5.4687	6.2772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.243	C1	C4	H6	109.243
C1	C4	C7	111.735	H2	C1	H3	108.598
H2	C1	C4	111.724	H2	C1	Cl14	106.221
H3	C1	C4	111.724	H3	C1	Cl14	106.221
C4	C1	Cl14	112.035	C4	C7	H8	109.437
C4	C7	H9	109.437	C4	C7	C10	112.564
H5	C4	H6	106.621	H5	C4	C7	109.931
H6	C4	C7	109.931	C7	C10	H11	111.192
C7	C10	H12	111.192	C7	C10	H13	111.345
H8	C7	H9	106.056	H8	C7	C10	109.569
H9	C7	C10	109.569	H11	C10	H12	107.521
H11	C10	H13	107.703	H12	C10	H13	107.703

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

using model chemistry: PBEPBE/6-31G**

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	-0.341
2	H	0.167
3	H	0.167
4	C	-0.195
5	H	0.133
6	H	0.133
7	C	-0.221
8	H	0.117
9	H	0.117
10	C	-0.367
11	H	0.125
12	H	0.125
13	H	0.123
14	Cl	-0.083

	x	y	z	Total
	1.905	1.451	0.000	2.395
CHELPG
AIM
ESP

	x	y	z
x	8.607	1.724	0.000
y	1.724	9.334	0.000
z	0.000	0.000	6.726

<r²>	259.738
(<r²>)^1/2	16.116

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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