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	hartrees
Energy at 0K	-233.699243
Energy at 298.15K	-233.710360
HF Energy	-233.699243
Nuclear repulsion energy	184.210224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3717	27.90
2	A'	3098	3007	40.68
3	A'	3032	2942	56.09
4	A'	3025	2935	20.82
5	A'	3016	2926	28.33
6	A'	2980	2892	51.31
7	A'	1500	1456	2.98
8	A'	1486	1442	4.99
9	A'	1474	1431	0.40
10	A'	1467	1424	0.60
11	A'	1435	1392	5.80
12	A'	1393	1352	2.53
13	A'	1378	1337	3.77
14	A'	1301	1262	20.87
15	A'	1238	1201	31.57
16	A'	1108	1075	0.79
17	A'	1065	1033	0.27
18	A'	1053	1022	99.78
19	A'	1000	970	2.65
20	A'	903	877	11.79
21	A'	440	427	12.77
22	A'	395	384	0.12
23	A'	188	182	2.31
24	A"	3094	3002	74.86
25	A"	3076	2985	31.58
26	A"	3041	2951	4.11
27	A"	3012	2923	35.60
28	A"	1473	1430	6.87
29	A"	1312	1273	0.04
30	A"	1304	1265	0.82
31	A"	1236	1199	0.08
32	A"	1174	1139	1.07
33	A"	946	918	0.01
34	A"	809	785	0.66
35	A"	736	714	1.73
36	A"	288	279	106.01
37	A"	243	236	1.21
38	A"	111	108	0.41
39	A"	102	99	6.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-0.350	0.000
C2	0.000	0.341	0.000
C3	-1.173	-0.645	0.000
C4	-2.537	0.052	0.000
O5	2.372	0.660	0.000
H6	1.453	-0.993	0.893
H7	1.453	-0.993	-0.893
H8	-0.059	0.996	0.883
H9	-0.059	0.996	-0.883
H10	-1.101	-1.303	0.881
H11	-1.101	-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	0.235	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5215	2.5462	3.9138	1.4331	1.1045	1.1045	2.1428	2.1428	2.7781	2.7781	4.7258	4.2383	4.2383	1.9705
C2	1.5215		1.5326	2.5539	2.3936	2.1651	2.1651	1.1010	1.1010	2.1655	2.1655	3.5101	2.8222	2.8222	3.2389
C3	2.5462	1.5326		1.5318	3.7782	2.7958	2.7958	2.1714	2.1714	1.1020	1.1020	2.1856	2.1840	2.1840	4.4976
C4	3.9138	2.5539	1.5318		4.9472	4.2206	4.2206	2.7955	2.7955	2.1624	2.1624	1.0990	1.1000	1.1000	5.7776
O5	1.4331	2.3936	3.7782	4.9472		2.0915	2.0915	2.6082	2.6082	4.0854	4.0854	5.8852	5.1061	5.1061	0.9636
H6	1.1045	2.1651	2.7958	4.2206	2.0915		1.7856	2.4983	3.0651	2.5725	3.1249	4.9041	4.4405	4.7842	2.3427
H7	1.1045	2.1651	2.7958	4.2206	2.0915	1.7856		3.0651	2.4983	3.1249	2.5725	4.9041	4.7842	4.4405	2.3427
H8	2.1428	1.1010	2.1714	2.7955	2.6082	2.4983	3.0651		1.7661	2.5237	3.0792	3.8043	2.6150	3.1582	3.4960
H9	2.1428	1.1010	2.1714	2.7955	2.6082	3.0651	2.4983	1.7661		3.0792	2.5237	3.8043	3.1582	2.6150	3.4960
H10	2.7781	2.1655	1.1020	2.1624	4.0854	2.5725	3.1249	2.5237	3.0792		1.7625	2.5031	2.5282	3.0856	4.6860
H11	2.7781	2.1655	1.1020	2.1624	4.0854	3.1249	2.5725	3.0792	2.5237	1.7625		2.5031	3.0856	2.5282	4.6860
H12	4.7258	3.5101	2.1856	1.0990	5.8852	4.9041	4.9041	3.8043	3.8043	2.5031	2.5031		1.7765	1.7765	6.6589
H13	4.2383	2.8222	2.1840	1.1000	5.1061	4.4405	4.7842	2.6150	3.1582	2.5282	3.0856	1.7765		1.7756	5.9770
H14	4.2383	2.8222	2.1840	1.1000	5.1061	4.7842	4.4405	3.1582	2.6150	3.0856	2.5282	1.7765	1.7756		5.9770
H15	1.9705	3.2389	4.4976	5.7776	0.9636	2.3427	2.3427	3.4960	3.4960	4.6860	4.6860	6.6589	5.9770	5.9770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.958	C1	C2	H8	108.528
C1	C2	H9	108.528	C1	O5	H15	109.027
C2	C1	O5	108.181	C2	C1	H6	110.058
C2	C1	H7	110.058	C2	C3	C4	112.897
C2	C3	H10	109.474	C2	C3	H11	109.474
C3	C2	H8	109.985	C3	C2	H9	109.985
C3	C4	H12	111.293	C3	C4	H13	111.104
C3	C4	H14	111.104	C4	C3	H10	109.287
C4	C3	H11	109.287	O5	C1	H6	110.343
O5	C1	H7	110.343	H6	C1	H7	107.863
H8	C2	H9	106.643	H10	C3	H11	106.202
H12	C4	H13	107.772	H12	C4	H14	107.772
H13	C4	H14	107.627

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

using model chemistry: B3LYP/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	0.694
3	C	1.047
4	C	0.796
5	O	-0.466
6	H	-0.446
7	H	-0.446
8	H	-0.422
9	H	-0.422
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
	0.100	-1.555	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	10.355	0.104	0.000
y	0.104	8.315	0.000
z	0.000	0.000	7.664

<r²>	188.869
(<r²>)^1/2	13.743

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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