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	hartrees
Energy at 0K	-233.379728
Energy at 298.15K	-233.390932
HF Energy	-233.142463
Nuclear repulsion energy	184.865535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3583	13.89
2	A'	3153	2990	38.51
3	A'	3080	2921	49.89
4	A'	3076	2917	15.73
5	A'	3060	2902	26.10
6	A'	3016	2861	53.24
7	A'	1579	1498	2.84
8	A'	1560	1480	4.58
9	A'	1547	1468	0.77
10	A'	1541	1461	0.24
11	A'	1498	1421	9.95
12	A'	1461	1386	1.84
13	A'	1431	1357	3.08
14	A'	1345	1276	19.99
15	A'	1272	1207	49.80
16	A'	1141	1082	0.81
17	A'	1092	1035	33.85
18	A'	1085	1029	52.82
19	A'	1026	973	0.43
20	A'	927	879	13.47
21	A'	444	421	13.35
22	A'	401	380	0.10
23	A'	188	179	2.62
24	A"	3151	2988	61.52
25	A"	3127	2965	40.69
26	A"	3091	2932	7.45
27	A"	3047	2890	57.00
28	A"	1551	1471	6.14
29	A"	1357	1287	0.04
30	A"	1347	1277	1.15
31	A"	1279	1213	0.09
32	A"	1217	1155	2.33
33	A"	978	928	0.09
34	A"	834	791	1.49
35	A"	761	721	1.74
36	A"	291	276	126.13
37	A"	257	243	1.26
38	A"	118	112	2.16
39	A"	113	108	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.344	0.000
C2	0.000	0.338	0.000
C3	-1.167	-0.651	0.000
C4	-2.528	0.044	0.000
O5	2.356	0.672	0.000
H6	1.450	-0.990	0.886
H7	1.450	-0.990	-0.886
H8	-0.059	0.990	0.879
H9	-0.059	0.990	-0.879
H10	-1.091	-1.305	0.877
H11	-1.091	-1.305	-0.877
H12	-3.346	-0.682	0.000
H13	-2.645	0.679	0.883
H14	-2.645	0.679	-0.883
H15	3.221	0.237	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5187	2.5418	3.9044	1.4251	1.1004	1.1004	2.1346	2.1346	2.7720	2.7720	4.7151	4.2235	4.2235	1.9527
C2	1.5187		1.5293	2.5455	2.3792	2.1567	2.1567	1.0959	1.0959	2.1588	2.1588	3.4985	2.8089	2.8089	3.2223
C3	2.5418	1.5293		1.5287	3.7624	2.7835	2.7835	2.1661	2.1661	1.0971	1.0971	2.1800	2.1757	2.1757	4.4762
C4	3.9044	2.5455	1.5287		4.9243	4.2050	4.2050	2.7869	2.7869	2.1575	2.1575	1.0936	1.0943	1.0943	5.7524
O5	1.4251	2.3792	3.7624	4.9243		2.0897	2.0897	2.5890	2.5890	4.0692	4.0692	5.8606	5.0776	5.0776	0.9682
H6	1.1004	2.1567	2.7835	4.2050	2.0897		1.7729	2.4891	3.0516	2.5607	3.1094	4.8874	4.4217	4.7627	2.3293
H7	1.1004	2.1567	2.7835	4.2050	2.0897	1.7729		3.0516	2.4891	3.1094	2.5607	4.8874	4.7627	4.4217	2.3293
H8	2.1346	1.0959	2.1661	2.7869	2.5890	2.4891	3.0516		1.7579	2.5165	3.0688	3.7917	2.6043	3.1445	3.4777
H9	2.1346	1.0959	2.1661	2.7869	2.5890	3.0516	2.4891	1.7579		3.0688	2.5165	3.7917	3.1445	2.6043	3.4777
H10	2.7720	2.1588	1.0971	2.1575	4.0692	2.5607	3.1094	2.5165	3.0688		1.7548	2.4988	2.5201	3.0742	4.6626
H11	2.7720	2.1588	1.0971	2.1575	4.0692	3.1094	2.5607	3.0688	2.5165	1.7548		2.4988	3.0742	2.5201	4.6626
H12	4.7151	3.4985	2.1800	1.0936	5.8606	4.8874	4.8874	3.7917	3.7917	2.4988	2.4988		1.7681	1.7681	6.6311
H13	4.2235	2.8089	2.1757	1.0943	5.0776	4.4217	4.7627	2.6043	3.1445	2.5201	3.0742	1.7681		1.7664	5.9478
H14	4.2235	2.8089	2.1757	1.0943	5.0776	4.7627	4.4217	3.1445	2.6043	3.0742	2.5201	1.7681	1.7664		5.9478
H15	1.9527	3.2223	4.4762	5.7524	0.9682	2.3293	2.3293	3.4777	3.4777	4.6626	4.6626	6.6311	5.9478	5.9478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.005	C1	C2	H8	108.378
C1	C2	H9	108.378	C1	O5	H15	107.819
C2	C1	O5	107.798	C2	C1	H6	109.839
C2	C1	H7	109.839	C2	C3	C4	112.692
C2	C3	H10	109.457	C2	C3	H11	109.457
C3	C2	H8	110.101	C3	C2	H9	110.101
C3	C4	H12	111.392	C3	C4	H13	111.003
C3	C4	H14	111.003	C4	C3	H10	109.406
C4	C3	H11	109.406	O5	C1	H6	111.018
O5	C1	H7	111.018	H6	C1	H7	107.334
H8	C2	H9	106.655	H10	C3	H11	106.216
H12	C4	H13	107.826	H12	C4	H14	107.826
H13	C4	H14	107.627

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: B2PLYP=FULL/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 C4H10O (1-Butanol)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)