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	hartrees
Energy at 0K	-232.178591
Energy at 298.15K	-232.190026
HF Energy	-232.178591
Nuclear repulsion energy	185.875448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4189	3793	48.81
2	A'	3231	2925	56.09
3	A'	3171	2871	49.03
4	A'	3162	2863	20.60
5	A'	3151	2853	51.76
6	A'	3123	2828	47.03
7	A'	1654	1498	2.89
8	A'	1629	1475	3.15
9	A'	1618	1465	1.82
10	A'	1609	1457	0.35
11	A'	1598	1447	8.61
12	A'	1541	1395	0.83
13	A'	1519	1376	4.50
14	A'	1427	1292	26.26
15	A'	1344	1217	66.65
16	A'	1205	1091	13.37
17	A'	1179	1067	79.38
18	A'	1123	1017	1.98
19	A'	1063	962	1.15
20	A'	966	874	10.53
21	A'	470	426	12.75
22	A'	419	379	0.07
23	A'	199	180	2.42
24	A"	3231	2925	118.26
25	A"	3213	2909	26.75
26	A"	3174	2874	7.28
27	A"	3148	2851	51.23
28	A"	1616	1464	4.79
29	A"	1430	1295	0.04
30	A"	1427	1292	0.31
31	A"	1356	1228	1.07
32	A"	1294	1172	3.20
33	A"	1022	926	0.20
34	A"	869	787	1.32
35	A"	791	716	1.04
36	A"	290	263	121.73
37	A"	266	241	1.70
38	A"	127	115	1.84
39	A"	117	106	4.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.332	0.000
C2	0.000	0.345	0.000
C3	-1.160	-0.650	0.000
C4	-2.527	0.032	0.000
O5	2.347	0.662	0.000
H6	1.455	-0.971	0.879
H7	1.455	-0.971	-0.879
H8	-0.063	0.991	0.872
H9	-0.063	0.991	-0.872
H10	-1.082	-1.299	0.871
H11	-1.082	-1.299	-0.871
H12	-3.330	-0.698	0.000
H13	-2.649	0.662	0.877
H14	-2.649	0.662	-0.877
H15	3.197	0.263	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5182	2.5392	3.9028	1.4008	1.0907	1.0907	2.1291	2.1291	2.7669	2.7669	4.7034	4.2218	4.2218	1.9318
C2	1.5182		1.5281	2.5458	2.3680	2.1495	2.1495	1.0875	1.0875	2.1521	2.1521	3.4894	2.8086	2.8086	3.1982
C3	2.5392	1.5281		1.5277	3.7440	2.7774	2.7774	2.1584	2.1584	1.0888	1.0888	2.1705	2.1701	2.1701	4.4518
C4	3.9028	2.5458	1.5277		4.9137	4.1993	4.1993	2.7838	2.7838	2.1487	2.1487	1.0858	1.0867	1.0867	5.7284
O5	1.4008	2.3680	3.7440	4.9137		2.0572	2.0572	2.5836	2.5836	4.0449	4.0449	5.8372	5.0722	5.0722	0.9394
H6	1.0907	2.1495	2.7774	4.1993	2.0572		1.7571	2.4809	3.0364	2.5588	3.0998	4.8729	4.4173	4.7535	2.3083
H7	1.0907	2.1495	2.7774	4.1993	2.0572	1.7571		3.0364	2.4809	3.0998	2.5588	4.8729	4.7535	4.4173	2.3083
H8	2.1291	1.0875	2.1584	2.7838	2.5836	2.4809	3.0364		1.7444	2.5068	3.0534	3.7799	2.6071	3.1397	3.4524
H9	2.1291	1.0875	2.1584	2.7838	2.5836	3.0364	2.4809	1.7444		3.0534	2.5068	3.7799	3.1397	2.6071	3.4524
H10	2.7669	2.1521	1.0888	2.1487	4.0449	2.5588	3.0998	2.5068	3.0534		1.7422	2.4842	2.5098	3.0588	4.6382
H11	2.7669	2.1521	1.0888	2.1487	4.0449	3.0998	2.5588	3.0534	2.5068	1.7422		2.4842	3.0588	2.5098	4.6382
H12	4.7034	3.4894	2.1705	1.0858	5.8372	4.8729	4.8729	3.7799	3.7799	2.4842	2.4842		1.7558	1.7558	6.5975
H13	4.2218	2.8086	2.1701	1.0867	5.0722	4.4173	4.7535	2.6071	3.1397	2.5098	3.0588	1.7558		1.7547	5.9252
H14	4.2218	2.8086	2.1701	1.0867	5.0722	4.7535	4.4173	3.1397	2.6071	3.0588	2.5098	1.7558	1.7547		5.9252
H15	1.9318	3.1982	4.4518	5.7284	0.9394	2.3083	2.3083	3.4524	3.4524	4.6382	4.6382	6.5975	5.9252	5.9252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.923	C1	C2	H8	108.459
C1	C2	H9	108.459	C1	O5	H15	109.698
C2	C1	O5	108.368	C2	C1	H6	109.876
C2	C1	H7	109.876	C2	C3	C4	112.834
C2	C3	H10	109.499	C2	C3	H11	109.499
C3	C2	H8	110.071	C3	C2	H9	110.071
C3	C4	H12	111.175	C3	C4	H13	111.084
C3	C4	H14	111.084	C4	C3	H10	109.263
C4	C3	H11	109.263	O5	C1	H6	110.702
O5	C1	H7	110.702	H6	C1	H7	107.316
H8	C2	H9	106.642	H10	C3	H11	106.269
H12	C4	H13	107.832	H12	C4	H14	107.832
H13	C4	H14	107.673

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

using model chemistry: HF/6-31G(2df,p)

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	0.020
2	C	-0.225
3	C	-0.236
4	C	-0.407
5	O	-0.573
6	H	0.102
7	H	0.102
8	H	0.130
9	H	0.130
10	H	0.118
11	H	0.118
12	H	0.132
13	H	0.132
14	H	0.132
15	H	0.326

	x	y	z	Total
	0.279	-1.510	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	8.069	0.070	0.000
y	0.070	6.514	0.000
z	0.000	0.000	6.245

<r²>	185.848
(<r²>)^1/2	13.633

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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