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	hartrees
Energy at 0K	-618.070134
Energy at 298.15K	-618.079976
Nuclear repulsion energy	217.919708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2998	33.37
2	A'	3080	2973	21.87
3	A'	3039	2933	27.61
4	A'	3033	2927	18.41
5	A'	3016	2910	18.78
6	A'	1513	1460	3.34
7	A'	1499	1446	0.92
8	A'	1488	1436	0.70
9	A'	1485	1433	0.42
10	A'	1416	1366	1.18
11	A'	1391	1342	5.84
12	A'	1342	1295	13.11
13	A'	1265	1220	21.88
14	A'	1122	1083	1.36
15	A'	1061	1024	1.57
16	A'	1025	989	4.53
17	A'	905	874	0.58
18	A'	733	707	48.60
19	A'	394	380	1.50
20	A'	329	318	3.13
21	A'	156	150	1.44
22	A"	3140	3030	16.71
23	A"	3102	2993	46.46
24	A"	3079	2972	11.05
25	A"	3044	2937	7.73
26	A"	1501	1449	5.49
27	A"	1328	1282	0.17
28	A"	1307	1261	0.60
29	A"	1233	1190	0.30
30	A"	1099	1061	0.22
31	A"	931	898	0.86
32	A"	791	764	0.00
33	A"	743	717	3.64
34	A"	254	245	0.02
35	A"	115	111	0.36
36	A"	108	104	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.190	-0.992	0.000
H2	0.724	-1.335	0.888
H3	0.724	-1.335	-0.888
C4	0.000	0.518	0.000
H5	-0.587	0.807	0.879
H6	-0.587	0.807	-0.879
C7	1.344	1.261	0.000
H8	1.929	0.957	-0.878
H9	1.929	0.957	0.878
C10	1.174	2.782	0.000
H11	0.621	3.119	-0.884
H12	0.621	3.119	0.884
H13	2.144	3.289	0.000
Cl14	-1.398	-1.871	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0915	1.0915	1.5211	2.1476	2.1476	2.5305	2.7553	2.7553	3.9002	4.2263	4.2263	4.7056	1.8147
H2	1.0915		1.7752	2.1783	2.5118	3.0709	2.8124	3.1339	2.5895	4.2362	4.7943	4.4551	4.9182	2.3615
H3	1.0915	1.7752		2.1783	3.0709	2.5118	2.8124	2.5895	3.1339	4.2362	4.4551	4.7943	4.9182	2.3615
C4	1.5211	2.1783	2.1783		1.0961	1.0961	1.5353	2.1644	2.1644	2.5509	2.8164	2.8164	3.5038	2.7672
H5	2.1476	2.5118	3.0709	1.0961		1.7582	2.1695	3.0726	2.5210	2.7887	3.1483	2.6084	3.7937	2.9325
H6	2.1476	3.0709	2.5118	1.0961	1.7582		2.1695	2.5210	3.0726	2.7887	2.6084	3.1483	3.7937	2.9325
C7	2.5305	2.8124	2.8124	1.5353	2.1695	2.1695		1.0979	1.0979	1.5313	2.1807	2.1807	2.1807	4.1617
H8	2.7553	3.1339	2.5895	2.1644	3.0726	2.5210	1.0979		1.7552	2.1619	2.5269	3.0802	2.5013	4.4534
H9	2.7553	2.5895	3.1339	2.1644	2.5210	3.0726	1.0979	1.7552		2.1619	3.0802	2.5269	2.5013	4.4534
C10	3.9002	4.2362	4.2362	2.5509	2.7887	2.7887	1.5313	2.1619	2.1619		1.0954	1.0954	1.0942	5.3164
H11	4.2263	4.7943	4.4551	2.8164	3.1483	2.6084	2.1807	2.5269	3.0802	1.0954		1.7677	1.7687	5.4543
H12	4.2263	4.4551	4.7943	2.8164	2.6084	3.1483	2.1807	3.0802	2.5269	1.0954	1.7677		1.7687	5.4543
H13	4.7056	4.9182	4.9182	3.5038	3.7937	3.7937	2.1807	2.5013	2.5013	1.0942	1.7687	1.7687		6.2582
Cl14	1.8147	2.3615	2.3615	2.7672	2.9325	2.9325	4.1617	4.4534	4.4534	5.3164	5.4543	5.4543	6.2582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.200	C1	C4	H6	109.200
C1	C4	C7	111.770	H2	C1	H3	108.825
H2	C1	C4	111.929	H2	C1	Cl14	106.003
H3	C1	C4	111.929	H3	C1	Cl14	106.003
C4	C1	Cl14	111.802	C4	C7	H8	109.443
C4	C7	H9	109.443	C4	C7	C10	112.578
H5	C4	H6	106.642	H5	C4	C7	109.945
H6	C4	C7	109.945	C7	C10	H11	111.161
C7	C10	H12	111.161	C7	C10	H13	111.229
H8	C7	H9	106.129	H8	C7	C10	109.521
H9	C7	C10	109.521	H11	C10	H12	107.587
H11	C10	H13	107.764	H12	C10	H13	107.764

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

using model chemistry: B3LYP/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	-0.180
2	H	0.146
3	H	0.146
4	C	-0.147
5	H	0.116
6	H	0.116
7	C	-0.173
8	H	0.100
9	H	0.100
10	C	-0.379
11	H	0.119
12	H	0.119
13	H	0.116
14	Cl	-0.199

	x	y	z	Total
	1.903	1.433	0.000	2.382
CHELPG
AIM
ESP

	x	y	z
x	8.757	1.633	0.000
y	1.633	9.565	0.000
z	0.000	0.000	7.017

<r²>	258.633
(<r²>)^1/2	16.082

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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