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	hartrees
Energy at 0K	-617.613583
Energy at 298.15K	-617.623310
Nuclear repulsion energy	217.219799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3012	31.25
2	A'	3021	2971	26.77
3	A'	2986	2937	32.70
4	A'	2982	2933	15.66
5	A'	2963	2914	18.39
6	A'	1492	1468	5.20
7	A'	1479	1455	1.80
8	A'	1469	1444	0.63
9	A'	1466	1441	0.36
10	A'	1391	1368	1.86
11	A'	1362	1340	8.17
12	A'	1315	1293	17.18
13	A'	1238	1218	14.67
14	A'	1103	1085	2.40
15	A'	1053	1036	1.78
16	A'	1019	1002	7.03
17	A'	892	878	1.81
18	A'	725	713	47.87
19	A'	384	378	1.81
20	A'	325	319	3.29
21	A'	152	149	1.55
22	A"	3080	3029	22.24
23	A"	3056	3006	40.83
24	A"	3030	2980	12.84
25	A"	2996	2946	7.94
26	A"	1482	1458	7.74
27	A"	1302	1281	0.14
28	A"	1283	1262	0.95
29	A"	1207	1187	0.58
30	A"	1084	1066	0.40
31	A"	914	899	1.54
32	A"	778	765	0.00
33	A"	730	718	5.43
34	A"	249	245	0.03
35	A"	113	111	0.55
36	A"	104	102	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.183	-0.991	0.000
H2	0.726	-1.336	0.895
H3	0.726	-1.336	-0.895
C4	0.000	0.521	0.000
H5	-0.590	0.818	0.887
H6	-0.590	0.818	-0.887
C7	1.351	1.256	0.000
H8	1.940	0.946	-0.885
H9	1.940	0.946	0.885
C10	1.190	2.781	0.000
H11	0.635	3.123	-0.891
H12	0.635	3.123	0.891
H13	2.170	3.288	0.000
Cl14	-1.408	-1.870	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1018	1.1018	1.5239	2.1580	2.1580	2.5332	2.7607	2.7607	3.9048	4.2343	4.2343	4.7182	1.8178
H2	1.1018		1.7892	2.1856	2.5238	3.0892	2.8123	3.1374	2.5838	4.2384	4.8040	4.4599	4.9255	2.3755
H3	1.1018	1.7892		2.1856	3.0892	2.5238	2.8123	2.5838	3.1374	4.2384	4.4599	4.8040	4.9255	2.3755
C4	1.5239	2.1856	2.1856		1.1056	1.1056	1.5382	2.1739	2.1739	2.5541	2.8225	2.8225	3.5161	2.7756
H5	2.1580	2.5238	3.0892	1.1056		1.7738	2.1789	3.0912	2.5329	2.7950	3.1586	2.6108	3.8089	2.9464
H6	2.1580	3.0892	2.5238	1.1056	1.7738		2.1789	2.5329	3.0912	2.7950	2.6108	3.1586	3.8089	2.9464
C7	2.5332	2.8123	2.8123	1.5382	2.1789	2.1789		1.1073	1.1073	1.5334	2.1893	2.1893	2.1904	4.1702
H8	2.7607	3.1374	2.5838	2.1739	3.0912	2.5329	1.1073		1.7701	2.1712	2.5388	3.0983	2.5144	4.4634
H9	2.7607	2.5838	3.1374	2.1739	2.5329	3.0912	1.1073	1.7701		2.1712	3.0983	2.5388	2.5144	4.4634
C10	3.9048	4.2384	4.2384	2.5541	2.7950	2.7950	1.5334	2.1712	2.1712		1.1043	1.1043	1.1032	5.3282
H11	4.2343	4.8040	4.4599	2.8225	3.1586	2.6108	2.1893	2.5388	3.0983	1.1043		1.7817	1.7830	5.4685
H12	4.2343	4.4599	4.8040	2.8225	2.6108	3.1586	2.1893	3.0983	2.5388	1.1043	1.7817		1.7830	5.4685
H13	4.7182	4.9255	4.9255	3.5161	3.8089	3.8089	2.1904	2.5144	2.5144	1.1032	1.7830	1.7830		6.2780
Cl14	1.8178	2.3755	2.3755	2.7756	2.9464	2.9464	4.1702	4.4634	4.4634	5.3282	5.4685	5.4685	6.2780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.271	C1	C4	H6	109.271
C1	C4	C7	111.640	H2	C1	H3	108.567
H2	C1	C4	111.675	H2	C1	Cl14	106.299
H3	C1	C4	111.675	H3	C1	Cl14	106.299
C4	C1	Cl14	112.017	C4	C7	H8	109.439
C4	C7	H9	109.439	C4	C7	C10	112.514
H5	C4	H6	106.675	H5	C4	C7	109.927
H6	C4	C7	109.927	C7	C10	H11	111.159
C7	C10	H12	111.159	C7	C10	H13	111.310
H8	C7	H9	106.128	H8	C7	C10	109.560
H9	C7	C10	109.560	H11	C10	H12	107.549
H11	C10	H13	107.743	H12	C10	H13	107.743

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

using model chemistry: PBEPBEultrafine/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	-0.411
2	H	0.202
3	H	0.202
4	C	-0.271
5	H	0.169
6	H	0.169
7	C	-0.289
8	H	0.152
9	H	0.152
10	C	-0.483
11	H	0.162
12	H	0.162
13	H	0.162
14	Cl	-0.079

	x	y	z	Total
	1.915	1.446	0.000	2.400
CHELPG
AIM
ESP

	x	y	z
x	8.520	1.709	0.000
y	1.709	9.195	0.000
z	0.000	0.000	6.650

<r²>	259.755
(<r²>)^1/2	16.117

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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