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	hartrees
Energy at 0K	-233.413256
Energy at 298.15K	-233.424451
HF Energy	-233.158141
Nuclear repulsion energy	184.621806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3665	23.26
2	A'	3138	3008	35.76
3	A'	3057	2930	48.20
4	A'	3054	2927	16.63
5	A'	3041	2915	31.94
6	A'	2987	2863	59.68
7	A'	1520	1457	2.38
8	A'	1501	1438	4.15
9	A'	1489	1428	1.24
10	A'	1481	1419	0.15
11	A'	1469	1408	7.54
12	A'	1414	1355	1.19
13	A'	1397	1339	4.12
14	A'	1316	1261	23.96
15	A'	1252	1200	39.80
16	A'	1127	1081	2.55
17	A'	1090	1045	33.36
18	A'	1082	1037	55.06
19	A'	1024	982	0.32
20	A'	917	879	10.70
21	A'	441	423	12.05
22	A'	399	382	0.08
23	A'	184	177	2.23
24	A"	3134	3004	55.55
25	A"	3108	2979	44.04
26	A"	3074	2947	6.33
27	A"	3021	2895	58.84
28	A"	1489	1427	6.10
29	A"	1326	1271	0.15
30	A"	1317	1262	0.57
31	A"	1248	1196	0.11
32	A"	1189	1140	2.24
33	A"	955	916	0.09
34	A"	821	787	1.12
35	A"	755	724	1.89
36	A"	284	272	107.05
37	A"	259	248	1.98
38	A"	118	113	1.16
39	A"	114	109	4.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-0.339	0.000
C2	0.000	0.336	0.000
C3	-1.165	-0.654	0.000
C4	-2.529	0.035	0.000
O5	2.353	0.681	0.000
H6	1.453	-0.991	0.892
H7	1.453	-0.991	-0.892
H8	-0.061	0.994	0.884
H9	-0.061	0.994	-0.884
H10	-1.086	-1.313	0.883
H11	-1.086	-1.313	-0.883
H12	-3.351	-0.696	0.000
H13	-2.649	0.676	0.888
H14	-2.649	0.676	-0.888
H15	3.215	0.246	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5193	2.5453	3.9083	1.4221	1.1084	1.1084	2.1401	2.1401	2.7782	2.7782	4.7260	4.2307	4.2307	1.9438
C2	1.5193		1.5288	2.5471	2.3776	2.1606	2.1606	1.1034	1.1034	2.1635	2.1635	3.5068	2.8145	2.8145	3.2160
C3	2.5453	1.5288		1.5290	3.7620	2.7862	2.7862	2.1713	2.1713	1.1045	1.1045	2.1871	2.1820	2.1820	4.4710
C4	3.9083	2.5471	1.5290		4.9243	4.2083	4.2083	2.7914	2.7914	2.1635	2.1635	1.1005	1.1017	1.1017	5.7479
O5	1.4221	2.3776	3.7620	4.9243		2.0968	2.0968	2.5895	2.5895	4.0720	4.0720	5.8678	5.0798	5.0798	0.9654
H6	1.1084	2.1606	2.7862	4.2083	2.0968		1.7835	2.4963	3.0634	2.5602	3.1150	4.8957	4.4279	4.7723	2.3297
H7	1.1084	2.1606	2.7862	4.2083	2.0968	1.7835		3.0634	2.4963	3.1150	2.5602	4.8957	4.7723	4.4279	2.3297
H8	2.1401	1.1034	2.1713	2.7914	2.5895	2.4963	3.0634		1.7680	2.5247	3.0814	3.8031	2.6073	3.1527	3.4744
H9	2.1401	1.1034	2.1713	2.7914	2.5895	3.0634	2.4963	1.7680		3.0814	2.5247	3.8031	3.1527	2.6073	3.4744
H10	2.7782	2.1635	1.1045	2.1635	4.0720	2.5602	3.1150	2.5247	3.0814		1.7653	2.5081	2.5297	3.0880	4.6595
H11	2.7782	2.1635	1.1045	2.1635	4.0720	3.1150	2.5602	3.0814	2.5247	1.7653		2.5081	3.0880	2.5297	4.6595
H12	4.7260	3.5068	2.1871	1.1005	5.8678	4.8957	4.8957	3.8031	3.8031	2.5081	2.5081		1.7791	1.7791	6.6334
H13	4.2307	2.8145	2.1820	1.1017	5.0798	4.4279	4.7723	2.6073	3.1527	2.5297	3.0880	1.7791		1.7769	5.9461
H14	4.2307	2.8145	2.1820	1.1017	5.0798	4.7723	4.4279	3.1527	2.6073	3.0880	2.5297	1.7791	1.7769		5.9461
H15	1.9438	3.2160	4.4710	5.7479	0.9654	2.3297	2.3297	3.4744	3.4744	4.6595	4.6595	6.6334	5.9461	5.9461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.243	C1	C2	H8	108.325
C1	C2	H9	108.325	C1	O5	H15	107.466
C2	C1	O5	107.820	C2	C1	H6	109.628
C2	C1	H7	109.628	C2	C3	C4	112.818
C2	C3	H10	109.430	C2	C3	H11	109.430
C3	C2	H8	110.108	C3	C2	H9	110.108
C3	C4	H12	111.525	C3	C4	H13	111.042
C3	C4	H14	111.042	C4	C3	H10	109.423
C4	C3	H11	109.423	O5	C1	H6	111.311
O5	C1	H7	111.311	H6	C1	H7	107.138
H8	C2	H9	106.483	H10	C3	H11	106.093
H12	C4	H13	107.779	H12	C4	H14	107.779
H13	C4	H14	107.495

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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