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	hartrees
Energy at 0K	-231.401194
Energy at 298.15K	-231.412371
HF Energy	-230.858208
Nuclear repulsion energy	182.361945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3333	2.83
2	A'	3087	2967	34.27
3	A'	3043	2924	23.77
4	A'	3021	2904	17.57
5	A'	3015	2898	22.25
6	A'	2975	2859	36.61
7	A'	1608	1546	2.60
8	A'	1583	1522	6.44
9	A'	1573	1511	1.35
10	A'	1566	1505	0.10
11	A'	1487	1430	3.80
12	A'	1474	1417	4.03
13	A'	1417	1362	1.87
14	A'	1359	1306	14.77
15	A'	1273	1223	49.16
16	A'	1134	1090	0.21
17	A'	1041	1001	0.48
18	A'	1018	978	43.67
19	A'	973	935	2.13
20	A'	900	865	18.52
21	A'	423	407	14.88
22	A'	399	384	0.25
23	A'	184	177	4.06
24	A"	3094	2974	80.01
25	A"	3082	2962	0.18
26	A"	3044	2925	5.16
27	A"	2999	2882	52.47
28	A"	1578	1517	6.36
29	A"	1371	1318	0.14
30	A"	1363	1310	1.93
31	A"	1288	1237	0.04
32	A"	1207	1160	1.77
33	A"	1002	963	0.04
34	A"	853	819	1.71
35	A"	764	734	2.30
36	A"	294	282	137.80
37	A"	251	241	0.72
38	A"	121	116	7.97
39	A"	113	109	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	-0.366	0.000
C2	0.000	0.337	0.000
C3	-1.178	-0.674	0.000
C4	-2.558	0.045	0.000
O5	2.376	0.711	0.000
H6	1.457	-1.010	0.894
H7	1.457	-1.010	-0.894
H8	-0.055	0.983	0.888
H9	-0.055	0.983	-0.888
H10	-1.101	-1.322	0.888
H11	-1.101	-1.322	-0.888
H12	-3.381	-0.684	0.000
H13	-2.655	0.681	0.892
H14	-2.655	0.681	-0.892
H15	3.275	0.286	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5400	2.5669	3.9496	1.4740	1.1044	1.1044	2.1544	2.1544	2.7949	2.7949	4.7623	4.2540	4.2540	2.0133
C2	1.5400		1.5520	2.5745	2.4056	2.1755	2.1755	1.0999	1.0999	2.1801	2.1801	3.5321	2.8220	2.8220	3.2753
C3	2.5669	1.5520		1.5555	3.8146	2.8025	2.8025	2.1899	2.1899	1.1021	1.1021	2.2034	2.1939	2.1939	4.5553
C4	3.9496	2.5745	1.5555		4.9790	4.2458	4.2458	2.8167	2.8167	2.1857	2.1857	1.0996	1.1000	1.1000	5.8377
O5	1.4740	2.4056	3.8146	4.9790		2.1458	2.1458	2.6027	2.6027	4.1251	4.1251	5.9243	5.1099	5.1099	0.9939
H6	1.1044	2.1755	2.8025	4.2458	2.1458		1.7870	2.5014	3.0710	2.5772	3.1330	4.9308	4.4460	4.7910	2.4048
H7	1.1044	2.1755	2.8025	4.2458	2.1458	1.7870		3.0710	2.5014	3.1330	2.5772	4.9308	4.7910	4.4460	2.4048
H8	2.1544	1.0999	2.1899	2.8167	2.6027	2.5014	3.0710		1.7763	2.5317	3.0925	3.8254	2.6175	3.1653	3.5161
H9	2.1544	1.0999	2.1899	2.8167	2.6027	3.0710	2.5014	1.7763		3.0925	2.5317	3.8254	3.1653	2.6175	3.5161
H10	2.7949	2.1801	1.1021	2.1857	4.1251	2.5772	3.1330	2.5317	3.0925		1.7759	2.5286	2.5354	3.0976	4.7463
H11	2.7949	2.1801	1.1021	2.1857	4.1251	3.1330	2.5772	3.0925	2.5317	1.7759		2.5286	3.0976	2.5354	4.7463
H12	4.7623	3.5321	2.2034	1.0996	5.9243	4.9308	4.9308	3.8254	3.8254	2.5286	2.5286		1.7853	1.7853	6.7267
H13	4.2540	2.8220	2.1939	1.1000	5.1099	4.4460	4.7910	2.6175	3.1653	2.5354	3.0976	1.7853		1.7832	6.0096
H14	4.2540	2.8220	2.1939	1.1000	5.1099	4.7910	4.4460	3.1653	2.6175	3.0976	2.5354	1.7853	1.7832		6.0096
H15	2.0133	3.2753	4.5553	5.8377	0.9939	2.4048	2.4048	3.5161	3.5161	4.7463	4.7463	6.7267	6.0096	6.0096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.227	C1	C2	H8	108.227
C1	C2	H9	108.227	C1	O5	H15	107.740
C2	C1	O5	105.885	C2	C1	H6	109.606
C2	C1	H7	109.606	C2	C3	C4	111.880
C2	C3	H10	109.279	C2	C3	H11	109.279
C3	C2	H8	110.164	C3	C2	H9	110.164
C3	C4	H12	110.998	C3	C4	H13	110.229
C3	C4	H14	110.229	C4	C3	H10	109.474
C4	C3	H11	109.474	O5	C1	H6	111.856
O5	C1	H7	111.856	H6	C1	H7	108.005
H8	C2	H9	107.693	H10	C3	H11	107.347
H12	C4	H13	108.508	H12	C4	H14	108.508
H13	C4	H14	108.296

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

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

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