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	hartrees
Energy at 0K	-233.062318
Energy at 298.15K	-233.073491
HF Energy	-232.177497
Nuclear repulsion energy	185.537126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3676	31.62
2	A'	3199	3022	21.58
3	A'	3111	2938	34.52
4	A'	3105	2933	15.90
5	A'	3096	2924	10.18
6	A'	3048	2879	42.44
7	A'	1559	1473	2.31
8	A'	1539	1453	4.25
9	A'	1524	1440	1.10
10	A'	1516	1432	0.17
11	A'	1480	1398	6.79
12	A'	1432	1353	2.37
13	A'	1404	1326	3.54
14	A'	1321	1248	25.49
15	A'	1261	1191	31.73
16	A'	1140	1076	6.61
17	A'	1103	1042	30.39
18	A'	1091	1031	47.67
19	A'	1036	978	0.30
20	A'	924	873	12.32
21	A'	441	416	12.20
22	A'	397	375	0.14
23	A'	182	172	2.38
24	A"	3199	3022	30.80
25	A"	3172	2996	27.55
26	A"	3143	2969	2.85
27	A"	3093	2922	39.68
28	A"	1531	1446	6.31
29	A"	1341	1266	0.08
30	A"	1333	1259	0.65
31	A"	1265	1195	0.21
32	A"	1206	1139	2.08
33	A"	962	909	0.02
34	A"	820	775	1.13
35	A"	752	710	2.28
36	A"	276	261	106.65
37	A"	256	242	3.58
38	A"	118	111	1.22
39	A"	108	102	5.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.347	0.000
C2	0.000	0.340	0.000
C3	-1.156	-0.653	0.000
C4	-2.511	0.045	0.000
O5	2.336	0.672	0.000
H6	1.438	-0.990	0.886
H7	1.438	-0.990	-0.886
H8	-0.059	0.989	0.878
H9	-0.059	0.989	-0.878
H10	-1.078	-1.304	0.877
H11	-1.078	-1.304	-0.877
H12	-3.329	-0.676	0.000
H13	-2.622	0.680	0.881
H14	-2.622	0.680	-0.881
H15	3.190	0.234	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5137	2.5232	3.8797	1.4182	1.0981	1.0981	2.1304	2.1304	2.7527	2.7527	4.6895	4.1956	4.1956	1.9301
C2	1.5137		1.5231	2.5279	2.3592	2.1496	2.1496	1.0939	1.0939	2.1522	2.1522	3.4803	2.7873	2.7873	3.1914
C3	2.5232	1.5231		1.5245	3.7341	2.7616	2.7616	2.1606	2.1606	1.0945	1.0945	2.1734	2.1689	2.1689	4.4348
C4	3.8797	2.5279	1.5245		4.8868	4.1776	4.1776	2.7697	2.7697	2.1541	2.1541	1.0909	1.0916	1.0916	5.7035
O5	1.4182	2.3592	3.7341	4.8868		2.0859	2.0859	2.5705	2.5705	4.0408	4.0408	5.8227	5.0358	5.0358	0.9596
H6	1.0981	2.1496	2.7616	4.1776	2.0859		1.7714	2.4815	3.0446	2.5364	3.0885	4.8590	4.3907	4.7329	2.3129
H7	1.0981	2.1496	2.7616	4.1776	2.0859	1.7714		3.0446	2.4815	3.0885	2.5364	4.8590	4.7329	4.3907	2.3129
H8	2.1304	1.0939	2.1606	2.7697	2.5705	2.4815	3.0446		1.7568	2.5089	3.0618	3.7728	2.5817	3.1243	3.4491
H9	2.1304	1.0939	2.1606	2.7697	2.5705	3.0446	2.4815	1.7568		3.0618	2.5089	3.7728	3.1243	2.5817	3.4491
H10	2.7527	2.1522	1.0945	2.1541	4.0408	2.5364	3.0885	2.5089	3.0618		1.7531	2.4952	2.5136	3.0673	4.6207
H11	2.7527	2.1522	1.0945	2.1541	4.0408	3.0885	2.5364	3.0618	2.5089	1.7531		2.4952	3.0673	2.5136	4.6207
H12	4.6895	3.4803	2.1734	1.0909	5.8227	4.8590	4.8590	3.7728	3.7728	2.4952	2.4952		1.7648	1.7648	6.5817
H13	4.1956	2.7873	2.1689	1.0916	5.0358	4.3907	4.7329	2.5817	3.1243	2.5136	3.0673	1.7648		1.7625	5.8953
H14	4.1956	2.7873	2.1689	1.0916	5.0358	4.7329	4.3907	3.1243	2.5817	3.0673	2.5136	1.7648	1.7625		5.8953
H15	1.9301	3.1914	4.4348	5.7035	0.9596	2.3129	2.3129	3.4491	3.4491	4.6207	4.6207	6.5817	5.8953	5.8953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.380	C1	C2	H8	108.505
C1	C2	H9	108.505	C1	O5	H15	106.941
C2	C1	O5	107.115	C2	C1	H6	109.756
C2	C1	H7	109.756	C2	C3	C4	112.088
C2	C3	H10	109.518	C2	C3	H11	109.518
C3	C2	H8	110.218	C3	C2	H9	110.218
C3	C4	H12	111.327	C3	C4	H13	110.920
C3	C4	H14	110.920	C4	C3	H10	109.569
C4	C3	H11	109.569	O5	C1	H6	111.349
O5	C1	H7	111.349	H6	C1	H7	107.518
H8	C2	H9	106.835	H10	C3	H11	106.417
H12	C4	H13	107.926	H12	C4	H14	107.926
H13	C4	H14	107.671

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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