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	hartrees
Energy at 0K	-233.477458
Energy at 298.15K	-233.488760
HF Energy	-233.477458
Nuclear repulsion energy	184.467316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3728	8.34
2	A'	3152	3152	32.59
3	A'	3083	3083	34.55
4	A'	3067	3067	24.14
5	A'	3056	3056	23.65
6	A'	3032	3032	39.65
7	A'	1573	1573	2.47
8	A'	1556	1556	9.84
9	A'	1544	1544	1.23
10	A'	1540	1540	0.66
11	A'	1481	1481	4.24
12	A'	1461	1461	7.20
13	A'	1424	1424	1.68
14	A'	1351	1351	12.91
15	A'	1264	1264	47.02
16	A'	1148	1148	1.44
17	A'	1109	1109	0.54
18	A'	1083	1083	86.31
19	A'	1037	1037	2.16
20	A'	936	936	20.13
21	A'	445	445	16.77
22	A'	410	410	0.15
23	A'	190	190	3.73
24	A"	3149	3149	68.31
25	A"	3134	3134	22.15
26	A"	3091	3091	7.07
27	A"	3070	3070	46.02
28	A"	1547	1547	9.78
29	A"	1351	1351	0.08
30	A"	1343	1343	1.44
31	A"	1275	1275	0.00
32	A"	1209	1209	2.48
33	A"	985	985	0.01
34	A"	845	845	1.63
35	A"	769	769	2.86
36	A"	361	361	182.03
37	A"	239	239	0.49
38	A"	121	121	3.92
39	A"	110	110	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	-0.364	0.000
C2	0.000	0.333	0.000
C3	-1.172	-0.653	0.000
C4	-2.526	0.063	0.000
O5	2.360	0.667	0.000
H6	1.440	-1.004	0.889
H7	1.440	-1.004	-0.889
H8	-0.053	0.984	0.880
H9	-0.053	0.984	-0.880
H10	-1.101	-1.306	0.880
H11	-1.101	-1.306	-0.880
H12	-3.356	-0.648	0.000
H13	-2.626	0.701	0.884
H14	-2.626	0.701	-0.884
H15	3.256	0.286	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5175	2.5373	3.8976	1.4444	1.0994	1.0994	2.1343	2.1343	2.7683	2.7683	4.7133	4.2082	4.2082	2.0154
C2	1.5175		1.5314	2.5403	2.3838	2.1564	2.1564	1.0964	1.0964	2.1616	2.1616	3.4968	2.7951	2.7951	3.2564
C3	2.5373	1.5314		1.5309	3.7711	2.7816	2.7816	2.1695	2.1695	1.0981	1.0981	2.1840	2.1739	2.1739	4.5269
C4	3.8976	2.5403	1.5309		4.9233	4.2018	4.2018	2.7819	2.7819	2.1625	2.1625	1.0933	1.0948	1.0948	5.7863
O5	1.4444	2.3838	3.7711	4.9233		2.1049	2.1049	2.5882	2.5882	4.0805	4.0805	5.8660	5.0640	5.0640	0.9735
H6	1.0994	2.1564	2.7816	4.2018	2.1049		1.7773	2.4865	3.0515	2.5591	3.1106	4.8908	4.4088	4.7519	2.3988
H7	1.0994	2.1564	2.7816	4.2018	2.1049	1.7773		3.0515	2.4865	3.1106	2.5591	4.8908	4.7519	4.4088	2.3988
H8	2.1343	1.0964	2.1695	2.7819	2.5882	2.4865	3.0515		1.7605	2.5189	3.0727	3.7884	2.5885	3.1326	3.4946
H9	2.1343	1.0964	2.1695	2.7819	2.5882	3.0515	2.4865	1.7605		3.0727	2.5189	3.7884	3.1326	2.5885	3.4946
H10	2.7683	2.1616	1.0981	2.1625	4.0805	2.5591	3.1106	2.5189	3.0727		1.7592	2.5082	2.5202	3.0760	4.7220
H11	2.7683	2.1616	1.0981	2.1625	4.0805	3.1106	2.5591	3.0727	2.5189	1.7592		2.5082	3.0760	2.5202	4.7220
H12	4.7133	3.4968	2.1840	1.0933	5.8660	4.8908	4.8908	3.7884	3.7884	2.5082	2.5082		1.7706	1.7706	6.6782
H13	4.2082	2.7951	2.1739	1.0948	5.0640	4.4088	4.7519	2.5885	3.1326	2.5202	3.0760	1.7706		1.7683	5.9625
H14	4.2082	2.7951	2.1739	1.0948	5.0640	4.7519	4.4088	3.1326	2.5885	3.0760	2.5202	1.7706	1.7683		5.9625
H15	2.0154	3.2564	4.5269	5.7863	0.9735	2.3988	2.3988	3.4946	3.4946	4.7220	4.7220	6.6782	5.9625	5.9625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.649	C1	C2	H8	108.398
C1	C2	H9	108.398	C1	O5	H15	111.435
C2	C1	O5	107.160	C2	C1	H6	109.957
C2	C1	H7	109.957	C2	C3	C4	112.099
C2	C3	H10	109.477	C2	C3	H11	109.477
C3	C2	H8	110.198	C3	C2	H9	110.198
C3	C4	H12	111.570	C3	C4	H13	110.675
C3	C4	H14	110.675	C4	C3	H10	109.586
C4	C3	H11	109.586	O5	C1	H6	110.955
O5	C1	H7	110.955	H6	C1	H7	107.867
H8	C2	H9	106.803	H10	C3	H11	106.456
H12	C4	H13	108.030	H12	C4	H14	108.030
H13	C4	H14	107.719

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

using model chemistry: M06-2X/6-31G

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	-0.041
2	C	-0.264
3	C	-0.295
4	C	-0.438
5	O	-0.651
6	H	0.134
7	H	0.134
8	H	0.160
9	H	0.160
10	H	0.141
11	H	0.141
12	H	0.148
13	H	0.149
14	H	0.149
15	H	0.375

	x	y	z	Total
	0.299	-1.859	0.000	1.883
CHELPG
AIM
ESP

	x	y	z
x	8.037	0.127	0.000
y	0.127	6.429	0.000
z	0.000	0.000	6.080

<r²>	187.116
(<r²>)^1/2	13.679

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

using model chemistry: M06-2X/6-31G

States and conformations

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