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	hartrees
Energy at 0K	-233.468702
Energy at 298.15K	-233.479909
HF Energy	-233.194431
Nuclear repulsion energy	185.059042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3829	10.15
2	A'	3127	3127	46.48
3	A'	3061	3061	56.09
4	A'	3054	3054	21.77
5	A'	3042	3042	31.59
6	A'	3001	3001	59.19
7	A'	1560	1560	2.44
8	A'	1543	1543	7.44
9	A'	1529	1529	1.16
10	A'	1521	1521	0.15
11	A'	1492	1492	4.24
12	A'	1444	1444	3.99
13	A'	1418	1418	3.58
14	A'	1338	1338	27.49
15	A'	1269	1269	48.67
16	A'	1133	1133	0.30
17	A'	1083	1083	8.70
18	A'	1080	1080	80.24
19	A'	1020	1020	0.41
20	A'	921	921	14.24
21	A'	445	445	14.51
22	A'	401	401	0.08
23	A'	188	188	2.87
24	A"	3125	3125	84.63
25	A"	3105	3105	37.02
26	A"	3069	3069	6.58
27	A"	3031	3031	54.13
28	A"	1535	1535	8.91
29	A"	1354	1354	0.09
30	A"	1345	1345	0.91
31	A"	1272	1272	0.17
32	A"	1208	1208	2.34
33	A"	973	973	0.19
34	A"	830	830	1.45
35	A"	753	753	1.99
36	A"	295	295	138.08
37	A"	252	252	0.98
38	A"	117	117	0.61
39	A"	110	110	6.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.340	0.000
C2	0.000	0.336	0.000
C3	-1.164	-0.655	0.000
C4	-2.527	0.036	0.000
O5	2.351	0.680	0.000
H6	1.456	-0.981	0.887
H7	1.456	-0.981	-0.887
H8	-0.059	0.987	0.877
H9	-0.059	0.987	-0.877
H10	-1.087	-1.309	0.876
H11	-1.087	-1.309	-0.876
H12	-3.343	-0.690	0.000
H13	-2.647	0.670	0.881
H14	-2.647	0.670	-0.881
H15	3.215	0.261	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5161	2.5409	3.9026	1.4238	1.0988	1.0988	2.1301	2.1301	2.7717	2.7717	4.7137	4.2228	4.2228	1.9529
C2	1.5161		1.5284	2.5449	2.3760	2.1538	2.1538	1.0945	1.0945	2.1573	2.1573	3.4971	2.8099	2.8099	3.2163
C3	2.5409	1.5284		1.5281	3.7598	2.7848	2.7848	2.1650	2.1650	1.0957	1.0957	2.1797	2.1754	2.1754	4.4742
C4	3.9026	2.5449	1.5281		4.9205	4.2050	4.2050	2.7869	2.7869	2.1558	2.1558	1.0920	1.0927	1.0927	5.7470
O5	1.4238	2.3760	3.7598	4.9205		2.0848	2.0848	2.5832	2.5832	4.0674	4.0674	5.8567	5.0751	5.0751	0.9606
H6	1.0988	2.1538	2.7848	4.2050	2.0848		1.7740	2.4834	3.0464	2.5640	3.1115	4.8889	4.4224	4.7629	2.3295
H7	1.0988	2.1538	2.7848	4.2050	2.0848	1.7740		3.0464	2.4834	3.1115	2.5640	4.8889	4.7629	4.4224	2.3295
H8	2.1301	1.0945	2.1650	2.7869	2.5832	2.4834	3.0464		1.7549	2.5157	3.0664	3.7906	2.6073	3.1451	3.4669
H9	2.1301	1.0945	2.1650	2.7869	2.5832	3.0464	2.4834	1.7549		3.0664	2.5157	3.7906	3.1451	2.6073	3.4669
H10	2.7717	2.1573	1.0957	2.1558	4.0674	2.5640	3.1115	2.5157	3.0664		1.7516	2.4979	2.5198	3.0720	4.6633
H11	2.7717	2.1573	1.0957	2.1558	4.0674	3.1115	2.5640	3.0664	2.5157	1.7516		2.4979	3.0720	2.5198	4.6633
H12	4.7137	3.4971	2.1797	1.0920	5.8567	4.8889	4.8889	3.7906	3.7906	2.4979	2.4979		1.7640	1.7640	6.6274
H13	4.2228	2.8099	2.1754	1.0927	5.0751	4.4224	4.7629	2.6073	3.1451	2.5198	3.0720	1.7640		1.7628	5.9425
H14	4.2228	2.8099	2.1754	1.0927	5.0751	4.7629	4.4224	3.1451	2.6073	3.0720	2.5198	1.7640	1.7628		5.9425
H15	1.9529	3.2163	4.4742	5.7470	0.9606	2.3295	2.3295	3.4669	3.4669	4.6633	4.6633	6.6274	5.9425	5.9425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.140	C1	C2	H8	108.275
C1	C2	H9	108.275	C1	O5	H15	108.415
C2	C1	O5	107.798	C2	C1	H6	109.876
C2	C1	H7	109.876	C2	C3	C4	112.738
C2	C3	H10	109.487	C2	C3	H11	109.487
C3	C2	H8	110.162	C3	C2	H9	110.162
C3	C4	H12	111.502	C3	C4	H13	111.120
C3	C4	H14	111.120	C4	C3	H10	109.391
C4	C3	H11	109.391	O5	C1	H6	110.819
O5	C1	H7	110.819	H6	C1	H7	107.660
H8	C2	H9	106.589	H10	C3	H11	106.133
H12	C4	H13	107.691	H12	C4	H14	107.691
H13	C4	H14	107.532

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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

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