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	hartrees
Energy at 0K	-616.795860
Energy at 298.15K	-616.805934
HF Energy	-616.201105
Nuclear repulsion energy	219.571196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	2990	35.53
2	A'	3216	2971	23.03
3	A'	3170	2928	21.94
4	A'	3157	2916	18.78
5	A'	3147	2907	24.23
6	A'	1608	1485	5.27
7	A'	1595	1473	1.45
8	A'	1590	1468	1.93
9	A'	1586	1465	0.63
10	A'	1517	1401	2.90
11	A'	1501	1386	9.23
12	A'	1439	1330	19.04
13	A'	1350	1247	11.79
14	A'	1192	1101	2.37
15	A'	1133	1047	1.12
16	A'	1094	1011	3.68
17	A'	960	887	0.66
18	A'	810	748	46.10
19	A'	417	385	1.41
20	A'	353	326	2.53
21	A'	167	154	1.63
22	A"	3279	3028	17.50
23	A"	3234	2988	52.28
24	A"	3216	2970	9.99
25	A"	3182	2939	8.44
26	A"	1595	1474	7.29
27	A"	1406	1299	0.11
28	A"	1390	1284	1.20
29	A"	1313	1213	0.28
30	A"	1186	1096	0.34
31	A"	989	913	0.84
32	A"	837	773	0.01
33	A"	776	717	3.41
34	A"	264	244	0.04
35	A"	121	111	0.67
36	A"	115	106	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.174	-0.991	0.000
H2	0.710	-1.328	0.882
H3	0.710	-1.328	-0.882
C4	0.000	0.514	0.000
H5	-0.579	0.809	0.876
H6	-0.579	0.809	-0.876
C7	1.346	1.235	0.000
H8	1.923	0.927	-0.875
H9	1.923	0.927	0.875
C10	1.192	2.751	0.000
H11	0.645	3.088	-0.881
H12	0.645	3.088	0.881
H13	2.163	3.246	0.000
Cl14	-1.402	-1.841	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0858	1.0858	1.5158	2.1391	2.1391	2.5157	2.7394	2.7394	3.8786	4.1998	4.1998	4.6806	1.7900
H2	1.0858		1.7644	2.1628	2.4960	3.0529	2.7842	3.1054	2.5608	4.2015	4.7554	4.4167	4.8795	2.3451
H3	1.0858	1.7644		2.1628	3.0529	2.4960	2.7842	2.5608	3.1054	4.2015	4.4167	4.7554	4.8795	2.3451
C4	1.5158	2.1628	2.1628		1.0906	1.0906	1.5264	2.1525	2.1525	2.5346	2.7954	2.7954	3.4837	2.7407
H5	2.1391	2.4960	3.0529	1.0906		1.7516	2.1573	3.0560	2.5051	2.7707	3.1268	2.5870	3.7712	2.9094
H6	2.1391	3.0529	2.4960	1.0906	1.7516		2.1573	2.5051	3.0560	2.7707	2.5870	3.1268	3.7712	2.9094
C7	2.5157	2.7842	2.7842	1.5264	2.1573	2.1573		1.0922	1.0922	1.5241	2.1680	2.1680	2.1705	4.1239
H8	2.7394	3.1054	2.5608	2.1525	3.0560	2.5051	1.0922		1.7491	2.1510	2.5106	3.0632	2.4898	4.4135
H9	2.7394	2.5608	3.1054	2.1525	2.5051	3.0560	1.0922	1.7491		2.1510	3.0632	2.5106	2.4898	4.4135
C10	3.8786	4.2015	4.2015	2.5346	2.7707	2.7707	1.5241	2.1510	2.1510		1.0899	1.0899	1.0892	5.2738
H11	4.1998	4.7554	4.4167	2.7954	3.1268	2.5870	2.1680	2.5106	3.0632	1.0899		1.7610	1.7615	5.4089
H12	4.1998	4.4167	4.7554	2.7954	2.5870	3.1268	2.1680	3.0632	2.5106	1.0899	1.7610		1.7615	5.4089
H13	4.6806	4.8795	4.8795	3.4837	3.7712	3.7712	2.1705	2.4898	2.4898	1.0892	1.7615	1.7615		6.2109
Cl14	1.7900	2.3451	2.3451	2.7407	2.9094	2.9094	4.1239	4.4135	4.4135	5.2738	5.4089	5.4089	6.2109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.225	C1	C4	H6	109.225
C1	C4	C7	111.570	H2	C1	H3	108.676
H2	C1	C4	111.398	H2	C1	Cl14	106.694
H3	C1	C4	111.398	H3	C1	Cl14	106.694
C4	C1	Cl14	111.739	C4	C7	H8	109.453
C4	C7	H9	109.453	C4	C7	C10	112.374
H5	C4	H6	106.847	H5	C4	C7	109.926
H6	C4	C7	109.926	C7	C10	H11	110.978
C7	C10	H12	110.978	C7	C10	H13	111.219
H8	C7	H9	106.394	H8	C7	C10	109.493
H9	C7	C10	109.493	H11	C10	H12	107.780
H11	C10	H13	107.868	H12	C10	H13	107.868

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

using model chemistry: CID/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

using model chemistry: CID/6-31G*

States and conformations

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