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	hartrees
Energy at 0K	-616.855848
Energy at 298.15K	-616.865833
HF Energy	-616.200666
Nuclear repulsion energy	219.243936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3014	26.20
2	A'	3148	2969	22.18
3	A'	3111	2934	21.00
4	A'	3105	2928	17.90
5	A'	3093	2917	14.71
6	A'	1574	1484	5.63
7	A'	1562	1473	2.15
8	A'	1554	1466	0.85
9	A'	1549	1461	1.06
10	A'	1473	1389	2.69
11	A'	1449	1366	9.24
12	A'	1398	1318	18.27
13	A'	1311	1236	8.57
14	A'	1164	1097	2.53
15	A'	1114	1050	1.40
16	A'	1074	1013	4.83
17	A'	940	886	1.26
18	A'	799	754	37.25
19	A'	407	383	1.50
20	A'	346	326	2.14
21	A'	162	152	1.50
22	A"	3216	3033	16.03
23	A"	3194	3012	33.69
24	A"	3166	2986	13.75
25	A"	3138	2959	6.84
26	A"	1565	1476	7.61
27	A"	1370	1292	0.15
28	A"	1356	1278	1.28
29	A"	1283	1210	0.36
30	A"	1158	1092	0.48
31	A"	967	912	1.00
32	A"	820	773	0.00
33	A"	762	718	4.08
34	A"	262	247	0.04
35	A"	118	111	0.67
36	A"	113	106	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.182	-0.990	0.000
H2	0.715	-1.331	0.889
H3	0.715	-1.331	-0.889
C4	0.000	0.513	0.000
H5	-0.581	0.808	0.881
H6	-0.581	0.808	-0.881
C7	1.347	1.233	0.000
H8	1.925	0.925	-0.879
H9	1.925	0.925	0.879
C10	1.186	2.750	0.000
H11	0.635	3.083	-0.884
H12	0.635	3.083	0.884
H13	2.158	3.249	0.000
Cl14	-1.402	-1.839	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0912	1.0912	1.5142	2.1424	2.1424	2.5097	2.7347	2.7347	3.8719	4.1925	4.1925	4.6768	1.7970
H2	1.0912		1.7780	2.1685	2.5007	3.0637	2.7862	3.1111	2.5597	4.2026	4.7576	4.4147	4.8831	2.3517
H3	1.0912	1.7780		2.1685	3.0637	2.5007	2.7862	2.5597	3.1111	4.2026	4.4147	4.7576	4.8831	2.3517
C4	1.5142	2.1685	2.1685		1.0955	1.0955	1.5270	2.1562	2.1562	2.5312	2.7909	2.7909	3.4845	2.7382
H5	2.1424	2.5007	3.0637	1.0955		1.7618	2.1615	3.0648	2.5088	2.7689	3.1259	2.5797	3.7733	2.9077
H6	2.1424	3.0637	2.5007	1.0955	1.7618		2.1615	2.5088	3.0648	2.7689	2.5797	3.1259	3.7733	2.9077
C7	2.5097	2.7862	2.7862	1.5270	2.1615	2.1615		1.0969	1.0969	1.5250	2.1706	2.1706	2.1729	4.1221
H8	2.7347	3.1111	2.5597	2.1562	3.0648	2.5088	1.0969		1.7587	2.1564	2.5147	3.0716	2.4955	4.4137
H9	2.7347	2.5597	3.1111	2.1562	2.5088	3.0648	1.0969	1.7587		2.1564	3.0716	2.5147	2.4955	4.4137
C10	3.8719	4.2026	4.2026	2.5312	2.7689	2.7689	1.5250	2.1564	2.1564		1.0940	1.0940	1.0935	5.2677
H11	4.1925	4.7576	4.4147	2.7909	3.1259	2.5797	2.1706	2.5147	3.0716	1.0940		1.7688	1.7696	5.3996
H12	4.1925	4.4147	4.7576	2.7909	2.5797	3.1259	2.1706	3.0716	2.5147	1.0940	1.7688		1.7696	5.3996
H13	4.6768	4.8831	4.8831	3.4845	3.7733	3.7733	2.1729	2.4955	2.4955	1.0935	1.7696	1.7696		6.2096
Cl14	1.7970	2.3517	2.3517	2.7382	2.9077	2.9077	4.1221	4.4137	4.4137	5.2677	5.3996	5.3996	6.2096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.310	C1	C4	H6	109.310
C1	C4	C7	111.227	H2	C1	H3	109.113
H2	C1	C4	111.643	H2	C1	Cl14	106.445
H3	C1	C4	111.643	H3	C1	Cl14	106.445
C4	C1	Cl14	111.284	C4	C7	H8	109.431
C4	C7	H9	109.431	C4	C7	C10	112.069
H5	C4	H6	107.045	H5	C4	C7	109.926
H6	C4	C7	109.926	C7	C10	H11	110.875
C7	C10	H12	110.875	C7	C10	H13	111.089
H8	C7	H9	106.580	H8	C7	C10	109.588
H9	C7	C10	109.588	H11	C10	H12	107.882
H11	C10	H13	107.994	H12	C10	H13	107.994

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

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