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	hartrees
Energy at 0K	-233.699233
Energy at 298.15K	-233.710337
HF Energy	-233.699233
Nuclear repulsion energy	184.211499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3717	27.87
2	A'	3098	3006	40.64
3	A'	3031	2942	56.82
4	A'	3024	2935	20.65
5	A'	3015	2926	27.81
6	A'	2980	2892	51.23
7	A'	1501	1456	2.99
8	A'	1486	1442	5.02
9	A'	1474	1430	0.43
10	A'	1467	1424	0.58
11	A'	1435	1392	5.79
12	A'	1393	1352	2.49
13	A'	1376	1335	3.82
14	A'	1299	1261	21.60
15	A'	1238	1201	30.97
16	A'	1107	1075	0.83
17	A'	1064	1033	0.50
18	A'	1053	1021	99.49
19	A'	1000	970	2.64
20	A'	903	876	11.77
21	A'	439	426	12.75
22	A'	395	383	0.10
23	A'	187	182	2.33
24	A"	3094	3002	74.76
25	A"	3075	2984	31.72
26	A"	3041	2951	4.05
27	A"	3012	2923	35.56
28	A"	1473	1430	6.86
29	A"	1310	1271	0.04
30	A"	1303	1264	0.82
31	A"	1235	1199	0.10
32	A"	1174	1140	1.07
33	A"	945	917	0.01
34	A"	808	784	0.66
35	A"	736	714	1.73
36	A"	284	276	105.89
37	A"	243	236	1.28
38	A"	110	106	0.77
39	A"	101	98	6.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.350	0.000
C2	0.000	0.341	0.000
C3	-1.173	-0.645	0.000
C4	-2.538	0.051	0.000
O5	2.372	0.660	0.000
H6	1.452	-0.993	0.893
H7	1.452	-0.993	-0.893
H8	-0.059	0.996	0.883
H9	-0.059	0.996	-0.883
H10	-1.100	-1.303	0.881
H11	-1.100	-1.303	-0.881
H12	-3.359	-0.679	0.000
H13	-2.656	0.690	0.888
H14	-2.656	0.690	-0.888
H15	3.237	0.234	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5215	2.5456	3.9135	1.4331	1.1045	1.1045	2.1430	2.1430	2.7771	2.7771	4.7255	4.2380	4.2380	1.9705
C2	1.5215		1.5328	2.5541	2.3936	2.1650	2.1650	1.1010	1.1010	2.1654	2.1654	3.5103	2.8221	2.8221	3.2389
C3	2.5456	1.5328		1.5318	3.7780	2.7951	2.7951	2.1715	2.1715	1.1019	1.1019	2.1858	2.1839	2.1839	4.4972
C4	3.9135	2.5541	1.5318		4.9475	4.2200	4.2200	2.7957	2.7957	2.1625	2.1625	1.0990	1.1000	1.1000	5.7776
O5	1.4331	2.3936	3.7780	4.9475		2.0915	2.0915	2.6086	2.6086	4.0846	4.0846	5.8853	5.1063	5.1063	0.9636
H6	1.1045	2.1650	2.7951	4.2200	2.0915		1.7856	2.4984	3.0652	2.5711	3.1238	4.9034	4.4399	4.7836	2.3428
H7	1.1045	2.1650	2.7951	4.2200	2.0915	1.7856		3.0652	2.4984	3.1238	2.5711	4.9034	4.7836	4.4399	2.3428
H8	2.1430	1.1010	2.1715	2.7957	2.6086	2.4984	3.0652		1.7662	2.5235	3.0791	3.8046	2.6151	3.1583	3.4964
H9	2.1430	1.1010	2.1715	2.7957	2.6086	3.0652	2.4984	1.7662		3.0791	2.5235	3.8046	3.1583	2.6151	3.4964
H10	2.7771	2.1654	1.1019	2.1625	4.0846	2.5711	3.1238	2.5235	3.0791		1.7625	2.5035	2.5282	3.0857	4.6850
H11	2.7771	2.1654	1.1019	2.1625	4.0846	3.1238	2.5711	3.0791	2.5235	1.7625		2.5035	3.0857	2.5282	4.6850
H12	4.7255	3.5103	2.1858	1.0990	5.8853	4.9034	4.9034	3.8046	3.8046	2.5035	2.5035		1.7765	1.7765	6.6588
H13	4.2380	2.8221	2.1839	1.1000	5.1063	4.4399	4.7836	2.6151	3.1583	2.5282	3.0857	1.7765		1.7756	5.9771
H14	4.2380	2.8221	2.1839	1.1000	5.1063	4.7836	4.4399	3.1583	2.6151	3.0857	2.5282	1.7765	1.7756		5.9771
H15	1.9705	3.2389	4.4972	5.7776	0.9636	2.3428	2.3428	3.4964	3.4964	4.6850	4.6850	6.6588	5.9771	5.9771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.915	C1	C2	H8	108.543
C1	C2	H9	108.543	C1	O5	H15	109.029
C2	C1	O5	108.183	C2	C1	H6	110.055
C2	C1	H7	110.055	C2	C3	C4	112.900
C2	C3	H10	109.457	C2	C3	H11	109.457
C3	C2	H8	109.986	C3	C2	H9	109.986
C3	C4	H12	111.302	C3	C4	H13	111.095
C3	C4	H14	111.095	C4	C3	H10	109.299
C4	C3	H11	109.299	O5	C1	H6	110.346
O5	C1	H7	110.346	H6	C1	H7	107.860
H8	C2	H9	106.658	H10	C3	H11	106.208
H12	C4	H13	107.778	H12	C4	H14	107.778
H13	C4	H14	107.624

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

using model chemistry: B3LYPultrafine/aug-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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Number	Element	Mulliken
1	C	1.319
2	C	0.696
3	C	1.047
4	C	0.796
5	O	-0.466
6	H	-0.446
7	H	-0.446
8	H	-0.423
9	H	-0.423
10	H	-0.459
11	H	-0.459
12	H	-0.280
13	H	-0.273
14	H	-0.273
15	H	0.088

	x	y	z	Total
	0.099	-1.555	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	10.354	0.104	0.000
y	0.104	8.315	0.000
z	0.000	0.000	7.664

<r²>	188.861
(<r²>)^1/2	13.743

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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