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	hartrees
Energy at 0K	-233.210301
Energy at 298.15K	-233.221382
HF Energy	-232.211761
Nuclear repulsion energy	184.722446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3886	3737
2	A'	3124	3004
3	A'	3048	2931
4	A'	3041	2924
5	A'	3032	2915
6	A'	2992	2876
7	A'	1544	1484
8	A'	1521	1463
9	A'	1510	1452
10	A'	1502	1444
11	A'	1485	1428
12	A'	1428	1373
13	A'	1409	1355
14	A'	1323	1273
15	A'	1265	1216
16	A'	1132	1089
17	A'	1091	1049
18	A'	1089	1047
19	A'	1026	986
20	A'	917	882
21	A'	440	423
22	A'	396	381
23	A'	181	174
24	A"	3122	3001
25	A"	3101	2982
26	A"	3068	2950
27	A"	3028	2912
28	A"	1511	1453
29	A"	1333	1282
30	A"	1326	1275
31	A"	1262	1214
32	A"	1204	1158
33	A"	959	922
34	A"	826	794
35	A"	753	724
36	A"	248	239
37	A"	235	226
38	A"	111	107
39	A"	96	92

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.345	0.000
C2	0.000	0.342	0.000
C3	-1.166	-0.650	0.000
C4	-2.531	0.048	0.000
O5	2.360	0.667	0.000
H6	1.441	-0.989	0.892
H7	1.441	-0.989	-0.892
H8	-0.061	0.992	0.885
H9	-0.061	0.992	-0.885
H10	-1.087	-1.303	0.882
H11	-1.087	-1.303	-0.882
H12	-3.352	-0.679	0.000
H13	-2.639	0.684	0.887
H14	-2.639	0.684	-0.887
H15	3.207	0.215	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5210	2.5413	3.9070	1.4252	1.1033	1.1033	2.1402	2.1402	2.7693	2.7693	4.7203	4.2205	4.2205	1.9330
C2	1.5210		1.5315	2.5476	2.3822	2.1549	2.1549	1.0992	1.0992	2.1604	2.1604	3.5041	2.8051	2.8051	3.2092
C3	2.5413	1.5315		1.5324	3.7643	2.7762	2.7762	2.1680	2.1680	1.1002	1.1002	2.1857	2.1766	2.1766	4.4578
C4	3.9070	2.5476	1.5324		4.9296	4.2001	4.2001	2.7878	2.7878	2.1644	2.1644	1.0968	1.0976	1.0976	5.7396
O5	1.4252	2.3822	3.7643	4.9296		2.0935	2.0935	2.5981	2.5981	4.0673	4.0673	5.8683	5.0771	5.0771	0.9596
H6	1.1033	2.1549	2.7762	4.2001	2.0935		1.7843	2.4858	3.0555	2.5476	3.1046	4.8847	4.4095	4.7550	2.3161
H7	1.1033	2.1549	2.7762	4.2001	2.0935	1.7843		3.0555	2.4858	3.1046	2.5476	4.8847	4.7550	4.4095	2.3161
H8	2.1402	1.0992	2.1680	2.7878	2.5981	2.4858	3.0555		1.7692	2.5137	3.0725	3.7952	2.5960	3.1431	3.4734
H9	2.1402	1.0992	2.1680	2.7878	2.5981	3.0555	2.4858	1.7692		3.0725	2.5137	3.7952	3.1431	2.5960	3.4734
H10	2.7693	2.1604	1.1002	2.1644	4.0673	2.5476	3.1046	2.5137	3.0725		1.7645	2.5089	2.5213	3.0803	4.6392
H11	2.7693	2.1604	1.1002	2.1644	4.0673	3.1046	2.5476	3.0725	2.5137	1.7645		2.5089	3.0803	2.5213	4.6392
H12	4.7203	3.5041	2.1857	1.0968	5.8683	4.8847	4.8847	3.7952	3.7952	2.5089	2.5089		1.7764	1.7764	6.6192
H13	4.2205	2.8051	2.1766	1.0976	5.0771	4.4095	4.7550	2.5960	3.1431	2.5213	3.0803	1.7764		1.7746	5.9312
H14	4.2205	2.8051	2.1766	1.0976	5.0771	4.7550	4.4095	3.1431	2.5960	3.0803	2.5213	1.7764	1.7746		5.9312
H15	1.9330	3.2092	4.4578	5.7396	0.9596	2.3161	2.3161	3.4734	3.4734	4.6392	4.6392	6.6192	5.9312	5.9312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.724	C1	C2	H8	108.468
C1	C2	H9	108.468	C1	O5	H15	106.664
C2	C1	O5	107.871	C2	C1	H6	109.369
C2	C1	H7	109.369	C2	C3	C4	112.508
C2	C3	H10	109.259	C2	C3	H11	109.259
C3	C2	H8	109.915	C3	C2	H9	109.915
C3	C4	H12	111.399	C3	C4	H13	110.624
C3	C4	H14	110.624	C4	C3	H10	109.508
C4	C3	H11	109.508	O5	C1	H6	111.144
O5	C1	H7	111.144	H6	C1	H7	107.924
H8	C2	H9	107.180	H10	C3	H11	106.625
H12	C4	H13	108.096	H12	C4	H14	108.096
H13	C4	H14	107.878

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

using model chemistry: MP4=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: MP4=FULL/6-311G**

States and conformations

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