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	hartrees
Energy at 0K	-613.756947
Energy at 298.15K	-613.766910
HF Energy	-613.255400
Nuclear repulsion energy	216.881137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3004	26.69
2	A'	3136	2984	15.78
3	A'	3098	2947	13.72
4	A'	3083	2933	18.29
5	A'	3078	2928	11.63
6	A'	1607	1529	6.13
7	A'	1596	1518	3.71
8	A'	1587	1509	0.39
9	A'	1578	1501	2.50
10	A'	1495	1422	3.30
11	A'	1434	1364	3.22
12	A'	1405	1337	17.01
13	A'	1334	1269	9.98
14	A'	1156	1099	6.77
15	A'	1054	1002	2.06
16	A'	1007	958	5.06
17	A'	918	873	0.31
18	A'	733	697	40.00
19	A'	408	388	1.67
20	A'	337	321	3.18
21	A'	161	153	1.55
22	A"	3201	3045	12.67
23	A"	3161	3007	42.45
24	A"	3146	2993	2.11
25	A"	3115	2963	4.28
26	A"	1603	1525	7.52
27	A"	1396	1328	0.10
28	A"	1381	1314	0.94
29	A"	1302	1238	0.42
30	A"	1167	1110	0.17
31	A"	990	941	1.44
32	A"	834	793	0.00
33	A"	768	730	5.46
34	A"	258	245	0.04
35	A"	123	117	0.77
36	A"	108	102	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.195	-1.005	0.000
H2	0.727	-1.336	0.893
H3	0.727	-1.336	-0.893
C4	0.000	0.519	0.000
H5	-0.576	0.810	0.886
H6	-0.576	0.810	-0.886
C7	1.365	1.255	0.000
H8	1.939	0.953	-0.885
H9	1.939	0.953	0.885
C10	1.181	2.794	0.000
H11	0.623	3.110	-0.889
H12	0.623	3.110	0.889
H13	2.151	3.302	0.000
Cl14	-1.413	-1.868	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0912	1.0912	1.5367	2.1617	2.1617	2.5449	2.7677	2.7677	3.9250	4.2313	4.2313	4.7307	1.8248
H2	1.0912		1.7861	2.1839	2.5108	3.0772	2.8140	3.1419	2.5902	4.2501	4.7907	4.4472	4.9337	2.3794
H3	1.0912	1.7861		2.1839	3.0772	2.5108	2.8140	2.5902	3.1419	4.2501	4.4472	4.7907	4.9337	2.3794
C4	1.5367	2.1839	2.1839		1.0961	1.0961	1.5507	2.1755	2.1755	2.5631	2.8086	2.8086	3.5174	2.7738
H5	2.1617	2.5108	3.0772	1.0961		1.7722	2.1797	3.0799	2.5195	2.7946	3.1428	2.5938	3.7993	2.9417
H6	2.1617	3.0772	2.5108	1.0961	1.7722		2.1797	2.5195	3.0799	2.7946	2.5938	3.1428	3.7993	2.9417
C7	2.5449	2.8140	2.8140	1.5507	2.1797	2.1797		1.0976	1.0976	1.5502	2.1863	2.1863	2.1931	4.1795
H8	2.7677	3.1419	2.5902	2.1755	3.0799	2.5195	1.0976		1.7704	2.1793	2.5268	3.0872	2.5197	4.4697
H9	2.7677	2.5902	3.1419	2.1755	2.5195	3.0799	1.0976	1.7704		2.1793	3.0872	2.5268	2.5197	4.4697
C10	3.9250	4.2501	4.2501	2.5631	2.7946	2.7946	1.5502	2.1793	2.1793		1.0955	1.0955	1.0951	5.3348
H11	4.2313	4.7907	4.4472	2.8086	3.1428	2.5938	2.1863	2.5268	3.0872	1.0955		1.7771	1.7778	5.4506
H12	4.2313	4.4472	4.7907	2.8086	2.5938	3.1428	2.1863	3.0872	2.5268	1.0955	1.7771		1.7778	5.4506
H13	4.7307	4.9337	4.9337	3.5174	3.7993	3.7993	2.1931	2.5197	2.5197	1.0951	1.7778	1.7778		6.2794
Cl14	1.8248	2.3794	2.3794	2.7738	2.9417	2.9417	4.1795	4.4697	4.4697	5.3348	5.4506	5.4506	6.2794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.241	C1	C4	H6	109.241
C1	C4	C7	111.035	H2	C1	H3	109.859
H2	C1	C4	111.283	H2	C1	Cl14	106.646
H3	C1	C4	111.283	H3	C1	Cl14	106.646
C4	C1	Cl14	110.919	C4	C7	H8	109.273
C4	C7	H9	109.273	C4	C7	C10	111.497
H5	C4	H6	107.884	H5	C4	C7	109.689
H6	C4	C7	109.689	C7	C10	H11	110.274
C7	C10	H12	110.274	C7	C10	H13	110.827
H8	C7	H9	107.505	H8	C7	C10	109.602
H9	C7	C10	109.602	H11	C10	H12	108.407
H11	C10	H13	108.496	H12	C10	H13	108.496

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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