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	hartrees
Energy at 0K	-613.623484
Energy at 298.15K	-613.633320
HF Energy	-613.150577
Nuclear repulsion energy	213.628601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3012	12.05
2	A'	3091	2996	28.65
3	A'	3047	2953	13.12
4	A'	3024	2930	17.15
5	A'	3020	2927	16.55
6	A'	1583	1534	6.86
7	A'	1572	1523	2.83
8	A'	1564	1516	0.66
9	A'	1546	1499	2.30
10	A'	1477	1431	3.14
11	A'	1419	1375	2.29
12	A'	1378	1335	14.48
13	A'	1288	1248	23.54
14	A'	1138	1103	5.95
15	A'	1039	1007	3.90
16	A'	995	964	4.27
17	A'	899	872	0.19
18	A'	672	651	39.68
19	A'	398	386	1.68
20	A'	317	307	3.92
21	A'	153	148	2.05
22	A"	3177	3079	8.57
23	A"	3096	3001	47.68
24	A"	3085	2990	3.50
25	A"	3050	2957	4.36
26	A"	1578	1530	7.23
27	A"	1378	1335	0.04
28	A"	1357	1315	0.94
29	A"	1274	1235	0.42
30	A"	1114	1079	0.04
31	A"	962	932	1.26
32	A"	814	789	0.00
33	A"	755	732	5.11
34	A"	251	243	0.04
35	A"	120	117	0.69
36	A"	103	100	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	-0.980	0.000
H2	0.810	-1.312	0.902
H3	0.810	-1.312	-0.902
C4	0.000	0.526	0.000
H5	-0.593	0.785	0.889
H6	-0.593	0.785	-0.889
C7	1.327	1.341	0.000
H8	1.920	1.071	-0.888
H9	1.920	1.071	0.888
C10	1.053	2.873	0.000
H11	0.476	3.157	-0.892
H12	0.476	3.157	0.892
H13	1.996	3.437	0.000
Cl14	-1.367	-1.965	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0925	1.0925	1.5343	2.1647	2.1647	2.5425	2.7666	2.7666	3.9274	4.2362	4.2362	4.7355	1.9282
H2	1.0925		1.8034	2.2020	2.5231	3.0940	2.8495	3.1805	2.6290	4.2873	4.8269	4.4812	4.9774	2.4459
H3	1.0925	1.8034		2.2020	3.0940	2.5231	2.8495	2.6290	3.1805	4.2873	4.4812	4.8269	4.9774	2.4459
C4	1.5343	2.2020	2.2020		1.0995	1.0995	1.5574	2.1847	2.1847	2.5716	2.8181	2.8181	3.5297	2.8419
H5	2.1647	2.5231	3.0940	1.0995		1.7780	2.1881	3.0916	2.5295	2.8034	3.1530	2.6018	3.8119	2.9918
H6	2.1647	3.0940	2.5231	1.0995	1.7780		2.1881	2.5295	3.0916	2.8034	2.6018	3.1530	3.8119	2.9918
C7	2.5425	2.8495	2.8495	1.5574	2.1881	2.1881		1.1017	1.1017	1.5555	2.1947	2.1947	2.2002	4.2652
H8	2.7666	3.1805	2.6290	2.1847	3.0916	2.5295	1.1017		1.7768	2.1875	2.5368	3.0992	2.5285	4.5624
H9	2.7666	2.6290	3.1805	2.1847	2.5295	3.0916	1.1017	1.7768		2.1875	3.0992	2.5368	2.5285	4.5624
C10	3.9274	4.2873	4.2873	2.5716	2.8034	2.8034	1.5555	2.1875	2.1875		1.0999	1.0999	1.0993	5.4092
H11	4.2362	4.8269	4.4812	2.8181	3.1530	2.6018	2.1947	2.5368	3.0992	1.0999		1.7841	1.7848	5.5159
H12	4.2362	4.4812	4.8269	2.8181	2.6018	3.1530	2.1947	3.0992	2.5368	1.0999	1.7841		1.7848	5.5159
H13	4.7355	4.9774	4.9774	3.5297	3.8119	3.8119	2.2002	2.5285	2.5285	1.0993	1.7848	1.7848		6.3638
Cl14	1.9282	2.4459	2.4459	2.8419	2.9918	2.9918	4.2652	4.5624	4.5624	5.4092	5.5159	5.5159	6.3638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.445	C1	C4	H6	109.445
C1	C4	C7	110.642	H2	C1	H3	111.254
H2	C1	C4	112.844	H2	C1	Cl14	104.724
H3	C1	C4	112.844	H3	C1	Cl14	104.724
C4	C1	Cl14	109.800	C4	C7	H8	109.293
C4	C7	H9	109.293	C4	C7	C10	111.403
H5	C4	H6	107.907	H5	C4	C7	109.677
H6	C4	C7	109.677	C7	C10	H11	110.302
C7	C10	H12	110.302	C7	C10	H13	110.777
H8	C7	H9	107.493	H8	C7	C10	109.637
H9	C7	C10	109.637	H11	C10	H12	108.392
H11	C10	H13	108.501	H12	C10	H13	108.501

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

using model chemistry: QCISD/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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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: QCISD/3-21G

States and conformations

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