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	hartrees
Energy at 0K	-618.053851
Energy at 298.15K	-618.063702
Nuclear repulsion energy	217.563093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2994	38.41
2	A'	3098	2975	24.62
3	A'	3053	2932	30.04
4	A'	3046	2925	19.84
5	A'	3028	2908	21.62
6	A'	1542	1481	3.92
7	A'	1529	1468	1.33
8	A'	1520	1459	0.98
9	A'	1517	1456	0.46
10	A'	1444	1387	1.37
11	A'	1415	1359	8.14
12	A'	1366	1311	17.48
13	A'	1286	1235	18.80
14	A'	1133	1088	2.40
15	A'	1066	1023	1.59
16	A'	1031	990	5.18
17	A'	913	877	0.64
18	A'	731	702	51.35
19	A'	397	381	1.72
20	A'	331	317	3.53
21	A'	158	152	1.66
22	A"	3156	3031	20.81
23	A"	3113	2990	54.64
24	A"	3093	2970	12.08
25	A"	3056	2935	9.50
26	A"	1531	1471	6.51
27	A"	1345	1291	0.14
28	A"	1325	1273	0.93
29	A"	1249	1199	0.39
30	A"	1121	1076	0.34
31	A"	944	907	1.12
32	A"	802	770	0.00
33	A"	751	721	4.01
34	A"	256	246	0.03
35	A"	115	110	0.51
36	A"	110	105	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.192	-0.991	0.000
H2	0.729	-1.332	0.888
H3	0.729	-1.332	-0.888
C4	0.000	0.520	0.000
H5	-0.587	0.809	0.880
H6	-0.587	0.809	-0.880
C7	1.344	1.264	0.000
H8	1.931	0.961	-0.879
H9	1.931	0.961	0.879
C10	1.174	2.787	0.000
H11	0.621	3.123	-0.885
H12	0.621	3.123	0.885
H13	2.145	3.294	0.000
Cl14	-1.400	-1.876	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0926	1.0926	1.5225	2.1498	2.1498	2.5322	2.7580	2.7580	3.9028	4.2298	4.2298	4.7086	1.8210
H2	1.0926		1.7764	2.1790	2.5132	3.0731	2.8118	3.1346	2.5891	4.2366	4.7962	4.4564	4.9184	2.3694
H3	1.0926	1.7764		2.1790	3.0731	2.5132	2.8118	2.5891	3.1346	4.2366	4.4564	4.7962	4.9184	2.3694
C4	1.5225	2.1790	2.1790		1.0972	1.0972	1.5367	2.1669	2.1669	2.5528	2.8191	2.8191	3.5066	2.7748
H5	2.1498	2.5132	3.0731	1.0972		1.7609	2.1710	3.0756	2.5226	2.7904	3.1513	2.6103	3.7964	2.9407
H6	2.1498	3.0731	2.5132	1.0972	1.7609		2.1710	2.5226	3.0756	2.7904	2.6103	3.1513	3.7964	2.9407
C7	2.5322	2.8118	2.8118	1.5367	2.1710	2.1710		1.0991	1.0991	1.5322	2.1827	2.1827	2.1820	4.1701
H8	2.7580	3.1346	2.5891	2.1669	3.0756	2.5226	1.0991		1.7579	2.1627	2.5279	3.0825	2.5018	4.4625
H9	2.7580	2.5891	3.1346	2.1669	2.5226	3.0756	1.0991	1.7579		2.1627	3.0825	2.5279	2.5018	4.4625
C10	3.9028	4.2366	4.2366	2.5528	2.7904	2.7904	1.5322	2.1627	2.1627		1.0966	1.0966	1.0956	5.3259
H11	4.2298	4.7962	4.4564	2.8191	3.1513	2.6103	2.1827	2.5279	3.0825	1.0966		1.7701	1.7708	5.4645
H12	4.2298	4.4564	4.7962	2.8191	2.6103	3.1513	2.1827	3.0825	2.5279	1.0966	1.7701		1.7708	5.4645
H13	4.7086	4.9184	4.9184	3.5066	3.7964	3.7964	2.1820	2.5018	2.5018	1.0956	1.7708	1.7708		6.2684
Cl14	1.8210	2.3694	2.3694	2.7748	2.9407	2.9407	4.1701	4.4625	4.4625	5.3259	5.4645	5.4645	6.2684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.219	C1	C4	H6	109.219
C1	C4	C7	111.734	H2	C1	H3	108.769
H2	C1	C4	111.820	H2	C1	Cl14	106.114
H3	C1	C4	111.820	H3	C1	Cl14	106.114
C4	C1	Cl14	111.873	C4	C7	H8	109.474
C4	C7	H9	109.474	C4	C7	C10	112.575
H5	C4	H6	106.725	H5	C4	C7	109.905
H6	C4	C7	109.905	C7	C10	H11	111.176
C7	C10	H12	111.176	C7	C10	H13	111.179
H8	C7	H9	106.205	H8	C7	C10	109.456
H9	C7	C10	109.456	H11	C10	H12	107.627
H11	C10	H13	107.756	H12	C10	H13	107.756

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.363	-0.131	-0.262
2	H	0.189	0.104	0.140
3	H	0.189	0.104	0.140
4	C	-0.243	0.069	0.119
5	H	0.155	0.010	0.007
6	H	0.155	0.010	0.007
7	C	-0.257	0.168	0.167
8	H	0.137	-0.032	-0.028
9	H	0.137	-0.032	-0.028
10	C	-0.442	-0.239	-0.297
11	H	0.148	0.053	0.067
12	H	0.148	0.053	0.067
13	H	0.148	0.062	0.079
14	Cl	-0.101	-0.200	-0.179

	x	y	z	Total
	1.962	1.466	0.000	2.449
CHELPG	2.002	1.453	0.000	2.474
AIM
ESP	2.005	1.470	0.000	2.486

	x	y	z
x	8.326	1.640	0.000
y	1.640	8.865	0.000
z	0.000	0.000	6.520

<r²>	259.526
(<r²>)^1/2	16.110

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

using model chemistry: B3LYP/6-31G*

States and conformations

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