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	hartrees
Energy at 0K	-614.968436
Energy at 298.15K	-614.978339
Nuclear repulsion energy	216.249453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3007	32.69
2	A'	3149	3006	3.37
3	A'	3095	2954	13.24
4	A'	3072	2932	21.26
5	A'	3068	2929	13.05
6	A'	1572	1500	11.10
7	A'	1557	1486	6.99
8	A'	1549	1479	0.62
9	A'	1533	1463	3.20
10	A'	1466	1400	6.56
11	A'	1410	1346	3.13
12	A'	1375	1313	20.02
13	A'	1296	1237	15.49
14	A'	1147	1095	8.86
15	A'	1074	1025	6.05
16	A'	1033	986	7.30
17	A'	922	880	1.43
18	A'	700	668	53.34
19	A'	403	384	2.16
20	A'	328	313	4.79
21	A'	157	150	2.21
22	A"	3224	3078	6.72
23	A"	3152	3009	42.68
24	A"	3140	2998	0.17
25	A"	3102	2961	3.73
26	A"	1568	1497	11.63
27	A"	1379	1316	0.06
28	A"	1356	1295	0.68
29	A"	1265	1208	0.83
30	A"	1122	1071	0.00
31	A"	963	919	2.15
32	A"	816	779	0.00
33	A"	766	731	9.15
34	A"	249	238	0.07
35	A"	119	113	0.63
36	A"	110	105	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	-0.974	0.000
H2	0.796	-1.308	0.898
H3	0.796	-1.308	-0.898
C4	0.000	0.516	0.000
H5	-0.590	0.777	0.885
H6	-0.590	0.777	-0.885
C7	1.318	1.314	0.000
H8	1.909	1.043	-0.884
H9	1.909	1.043	0.884
C10	1.053	2.828	0.000
H11	0.481	3.118	-0.887
H12	0.481	3.118	0.887
H13	1.993	3.388	0.000
Cl14	-1.357	-1.927	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.0891	1.0891	1.5160	2.1453	2.1453	2.5138	2.7405	2.7405	3.8800	4.1918	4.1918	4.6876	1.8921
H2	1.0891		1.7952	2.1834	2.5037	3.0735	2.8204	3.1526	2.6009	4.2396	4.7825	4.4369	4.9288	2.4135
H3	1.0891	1.7952		2.1834	3.0735	2.5037	2.8204	2.6009	3.1526	4.2396	4.4369	4.7825	4.9288	2.4135
C4	1.5160	2.1834	2.1834		1.0954	1.0954	1.5406	2.1682	2.1682	2.5399	2.7902	2.7902	3.4958	2.7950
H5	2.1453	2.5037	3.0735	1.0954		1.7704	2.1710	3.0733	2.5129	2.7732	3.1253	2.5741	3.7785	2.9466
H6	2.1453	3.0735	2.5037	1.0954	1.7704		2.1710	2.5129	3.0733	2.7732	2.5741	3.1253	3.7785	2.9466
C7	2.5138	2.8204	2.8204	1.5406	2.1710	2.1710		1.0974	1.0974	1.5361	2.1772	2.1772	2.1811	4.2026
H8	2.7405	3.1526	2.6009	2.1682	3.0733	2.5129	1.0974		1.7682	2.1674	2.5187	3.0792	2.5078	4.5019
H9	2.7405	2.6009	3.1526	2.1682	2.5129	3.0733	1.0974	1.7682		2.1674	3.0792	2.5187	2.5078	4.5019
C10	3.8800	4.2396	4.2396	2.5399	2.7732	2.7732	1.5361	2.1674	2.1674		1.0952	1.0952	1.0944	5.3307
H11	4.1918	4.7825	4.4369	2.7902	3.1253	2.5741	2.1772	2.5187	3.0792	1.0952		1.7744	1.7744	5.4418
H12	4.1918	4.4369	4.7825	2.7902	2.5741	3.1253	2.1772	3.0792	2.5187	1.0952	1.7744		1.7744	5.4418
H13	4.6876	4.9288	4.9288	3.4958	3.7785	3.7785	2.1811	2.5078	2.5078	1.0944	1.7744	1.7744		6.2830
Cl14	1.8921	2.4135	2.4135	2.7950	2.9466	2.9466	4.2026	4.5019	4.5019	5.3307	5.4418	5.4418	6.2830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.415	C1	C4	H6	109.415
C1	C4	C7	110.654	H2	C1	H3	111.016
H2	C1	C4	112.864	H2	C1	Cl14	104.888
H3	C1	C4	112.864	H3	C1	Cl14	104.888
C4	C1	Cl14	109.695	C4	C7	H8	109.410
C4	C7	H9	109.410	C4	C7	C10	111.284
H5	C4	H6	107.825	H5	C4	C7	109.741
H6	C4	C7	109.741	C7	C10	H11	110.550
C7	C10	H12	110.550	C7	C10	H13	110.903
H8	C7	H9	107.344	H8	C7	C10	109.653
H9	C7	C10	109.653	H11	C10	H12	108.211
H11	C10	H13	108.268	H12	C10	H13	108.268

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

using model chemistry: mPW1PW91/3-21G

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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Number	Element	Mulliken
1	C	-0.581
2	H	0.275
3	H	0.275
4	C	-0.424
5	H	0.243
6	H	0.243
7	C	-0.444
8	H	0.221
9	H	0.221
10	C	-0.622
11	H	0.218
12	H	0.218
13	H	0.219
14	Cl	-0.061

	x	y	z	Total
	2.319	1.861	0.000	2.974
CHELPG
AIM
ESP

<r²>	261.068
(<r²>)^1/2	16.158

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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