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	hartrees
Energy at 0K	-616.524501
Energy at 298.15K	-616.534285
HF Energy	-616.121416
Nuclear repulsion energy	213.108037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3013	48.41
2	A'	3094	2987	34.86
3	A'	3043	2938	25.99
4	A'	3020	2916	21.79
5	A'	3016	2911	44.62
6	A'	1547	1493	9.24
7	A'	1535	1481	2.68
8	A'	1533	1479	0.21
9	A'	1519	1466	0.96
10	A'	1459	1409	4.76
11	A'	1428	1378	3.13
12	A'	1396	1347	19.91
13	A'	1315	1269	13.37
14	A'	1136	1097	4.11
15	A'	1083	1045	3.69
16	A'	1031	995	4.23
17	A'	908	876	1.46
18	A'	694	670	31.06
19	A'	390	377	1.74
20	A'	318	307	3.00
21	A'	152	147	1.68
22	A"	3182	3071	27.25
23	A"	3120	3012	78.43
24	A"	3104	2997	10.44
25	A"	3069	2963	10.56
26	A"	1541	1488	9.50
27	A"	1345	1298	0.07
28	A"	1334	1288	1.55
29	A"	1274	1230	0.28
30	A"	1115	1076	0.14
31	A"	963	930	1.20
32	A"	828	799	0.04
33	A"	773	746	5.98
34	A"	235	227	0.04
35	A"	105	102	0.07
36	A"	101	97	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	-0.993	0.000
H2	0.800	-1.321	0.905
H3	0.800	-1.321	-0.905
C4	0.000	0.528	0.000
H5	-0.596	0.797	0.893
H6	-0.596	0.797	-0.893
C7	1.336	1.340	0.000
H8	1.933	1.064	-0.892
H9	1.933	1.064	0.892
C10	1.077	2.879	0.000
H11	0.500	3.176	-0.895
H12	0.500	3.176	0.895
H13	2.028	3.441	0.000
Cl14	-1.375	-1.964	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	H13	Cl14
C1		1.1001	1.1001	1.5445	2.1794	2.1794	2.5664	2.7940	2.7940	3.9561	4.2706	4.2706	4.7714	1.9077
H2	1.1001		1.8098	2.2085	2.5374	3.1096	2.8612	3.1944	2.6409	4.3053	4.8531	4.5070	5.0006	2.4422
H3	1.1001	1.8098		2.2085	3.1096	2.5374	2.8612	2.6409	3.1944	4.3053	4.5070	4.8531	5.0006	2.4422
C4	1.5445	2.2085	2.2085		1.1068	1.1068	1.5632	2.1959	2.1959	2.5860	2.8396	2.8396	3.5497	2.8462
H5	2.1794	2.5374	3.1096	1.1068		1.7852	2.1963	3.1075	2.5436	2.8157	3.1708	2.6188	3.8304	3.0051
H6	2.1794	3.1096	2.5374	1.1068	1.7852		2.1963	2.5436	3.1075	2.8157	2.6188	3.1708	3.8304	3.0051
C7	2.5664	2.8612	2.8612	1.5632	2.1963	2.1963		1.1088	1.1088	1.5607	2.2070	2.2070	2.2124	4.2738
H8	2.7940	3.1944	2.6409	2.1959	3.1075	2.5436	1.1088		1.7848	2.1962	2.5522	3.1160	2.5408	4.5732
H9	2.7940	2.6409	3.1944	2.1959	2.5436	3.1075	1.1088	1.7848		2.1962	3.1160	2.5522	2.5408	4.5732
C10	3.9561	4.3053	4.3053	2.5860	2.8157	2.8157	1.5607	2.1962	2.1962		1.1056	1.1056	1.1049	5.4284
H11	4.2706	4.8531	4.5070	2.8396	3.1708	2.6188	2.2070	2.5522	3.1160	1.1056		1.7903	1.7907	5.5441
H12	4.2706	4.5070	4.8531	2.8396	2.6188	3.1708	2.2070	3.1160	2.5522	1.1056	1.7903		1.7907	5.5441
H13	4.7714	5.0006	5.0006	3.5497	3.8304	3.8304	2.2124	2.5408	2.5408	1.1049	1.7907	1.7907		6.3874
Cl14	1.9077	2.4422	2.4422	2.8462	3.0051	3.0051	4.2738	4.5732	4.5732	5.4284	5.5441	5.5441	6.3874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	109.463	C1	C4	H6	109.463
C1	C4	C7	111.341	H2	C1	H3	110.678
H2	C1	C4	112.157	H2	C1	Cl14	105.398
H3	C1	C4	112.157	H3	C1	Cl14	105.398
C4	C1	Cl14	110.629	C4	C7	H8	109.352
C4	C7	H9	109.352	C4	C7	C10	111.748
H5	C4	H6	107.501	H5	C4	C7	109.495
H6	C4	C7	109.495	C7	C10	H11	110.573
C7	C10	H12	110.573	C7	C10	H13	111.039
H8	C7	H9	107.186	H8	C7	C10	109.546
H9	C7	C10	109.546	H11	C10	H12	108.130
H11	C10	H13	108.212	H12	C10	H13	108.212

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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