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	hartrees
Energy at 0K	-232.105912
Energy at 298.15K	-232.117131
HF Energy	-232.105912
Nuclear repulsion energy	184.196193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3409	0.12
2	A'	3141	3015	28.95
3	A'	3083	2959	26.35
4	A'	3062	2939	20.58
5	A'	3055	2932	18.31
6	A'	2993	2872	46.64
7	A'	1587	1524	2.97
8	A'	1567	1504	9.98
9	A'	1552	1489	3.76
10	A'	1545	1483	0.17
11	A'	1478	1419	1.97
12	A'	1458	1399	8.22
13	A'	1405	1349	3.11
14	A'	1350	1295	21.86
15	A'	1271	1220	43.03
16	A'	1141	1096	1.55
17	A'	1080	1036	0.32
18	A'	1048	1006	62.88
19	A'	1011	971	0.82
20	A'	924	887	23.85
21	A'	430	413	15.33
22	A'	406	389	0.18
23	A'	183	176	3.89
24	A"	3143	3017	67.30
25	A"	3131	3005	1.60
26	A"	3088	2964	3.78
27	A"	3022	2901	60.18
28	A"	1562	1499	10.74
29	A"	1366	1311	0.06
30	A"	1359	1304	2.09
31	A"	1274	1223	0.33
32	A"	1195	1147	1.57
33	A"	996	956	0.03
34	A"	851	816	1.57
35	A"	769	738	5.40
36	A"	304	291	144.15
37	A"	251	241	0.79
38	A"	120	115	7.35
39	A"	114	110	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-0.363	0.000
C2	0.000	0.335	0.000
C3	-1.166	-0.661	0.000
C4	-2.526	0.052	0.000
O5	2.351	0.690	0.000
H6	1.428	-1.010	0.890
H7	1.428	-1.010	-0.890
H8	-0.052	0.982	0.885
H9	-0.052	0.982	-0.885
H10	-1.091	-1.310	0.885
H11	-1.091	-1.310	-0.885
H12	-3.352	-0.668	0.000
H13	-2.624	0.689	0.888
H14	-2.624	0.689	-0.888
H15	3.246	0.265	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5230	2.5369	3.9014	1.4508	1.1031	1.1031	2.1369	2.1369	2.7669	2.7669	4.7153	4.2089	4.2089	1.9936
C2	1.5230		1.5333	2.5413	2.3779	2.1543	2.1543	1.0973	1.0973	2.1630	2.1630	3.4986	2.7924	2.7924	3.2464
C3	2.5369	1.5333		1.5357	3.7676	2.7645	2.7645	2.1734	2.1734	1.0994	1.0994	2.1862	2.1765	2.1765	4.5076
C4	3.9014	2.5413	1.5357		4.9183	4.1896	4.1896	2.7870	2.7870	2.1668	2.1668	1.0960	1.0968	1.0968	5.7752
O5	1.4508	2.3779	3.7676	4.9183		2.1297	2.1297	2.5771	2.5771	4.0784	4.0784	5.8625	5.0535	5.0535	0.9904
H6	1.1031	2.1543	2.7645	4.1896	2.1297		1.7809	2.4812	3.0509	2.5371	3.0963	4.8742	4.3936	4.7398	2.3920
H7	1.1031	2.1543	2.7645	4.1896	2.1297	1.7809		3.0509	2.4812	3.0963	2.5371	4.8742	4.7398	4.3936	2.3920
H8	2.1369	1.0973	2.1734	2.7870	2.5771	2.4812	3.0509		1.7697	2.5164	3.0762	3.7942	2.5888	3.1374	3.4884
H9	2.1369	1.0973	2.1734	2.7870	2.5771	3.0509	2.4812	1.7697		3.0762	2.5164	3.7942	3.1374	2.5888	3.4884
H10	2.7669	2.1630	1.0994	2.1668	4.0784	2.5371	3.0963	2.5164	3.0762		1.7690	2.5110	2.5188	3.0798	4.6980
H11	2.7669	2.1630	1.0994	2.1668	4.0784	3.0963	2.5371	3.0762	2.5164	1.7690		2.5110	3.0798	2.5188	4.6980
H12	4.7153	3.4986	2.1862	1.0960	5.8625	4.8742	4.8742	3.7942	3.7942	2.5110	2.5110		1.7773	1.7773	6.6632
H13	4.2089	2.7924	2.1765	1.0968	5.0535	4.3936	4.7398	2.5888	3.1374	2.5188	3.0798	1.7773		1.7753	5.9513
H14	4.2089	2.7924	2.1765	1.0968	5.0535	4.7398	4.3936	3.1374	2.5888	3.0798	2.5188	1.7773	1.7753		5.9513
H15	1.9936	3.2464	4.5076	5.7752	0.9904	2.3920	2.3920	3.4884	3.4884	4.6980	4.6980	6.6632	5.9513	5.9513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.204	C1	C2	H8	108.178
C1	C2	H9	108.178	C1	O5	H15	108.014
C2	C1	O5	106.162	C2	C1	H6	109.193
C2	C1	H7	109.193	C2	C3	C4	111.800
C2	C3	H10	109.378	C2	C3	H11	109.378
C3	C2	H8	110.318	C3	C2	H9	110.318
C3	C4	H12	111.247	C3	C4	H13	110.427
C3	C4	H14	110.427	C4	C3	H10	109.519
C4	C3	H11	109.519	O5	C1	H6	112.289
O5	C1	H7	112.289	H6	C1	H7	107.657
H8	C2	H9	107.492	H10	C3	H11	107.132
H12	C4	H13	108.295	H12	C4	H14	108.295
H13	C4	H14	108.051

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.173
2	C	-0.435
3	C	-0.455
4	C	-0.622
5	O	-0.573
6	H	0.190
7	H	0.190
8	H	0.230
9	H	0.230
10	H	0.214
11	H	0.214
12	H	0.212
13	H	0.214
14	H	0.214
15	H	0.349

	x	y	z	Total
	0.385	-1.617	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	7.929	0.104	0.000
y	0.104	6.153	0.000
z	0.000	0.000	5.767

<r²>	186.673
(<r²>)^1/2	13.663

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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