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	hartrees
Energy at 0K	-232.027172
Energy at 298.15K	-232.038392
HF Energy	-231.862816
Nuclear repulsion energy	183.461466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3498	0.77
2	A'	3140	3140	33.76
3	A'	3091	3091	26.92
4	A'	3072	3072	20.23
5	A'	3063	3063	20.29
6	A'	3012	3012	43.88
7	A'	1614	1614	2.79
8	A'	1593	1593	7.32
9	A'	1580	1580	1.99
10	A'	1572	1572	0.10
11	A'	1490	1490	3.97
12	A'	1481	1481	5.19
13	A'	1421	1421	2.52
14	A'	1365	1365	11.89
15	A'	1275	1275	48.97
16	A'	1144	1144	0.35
17	A'	1057	1057	0.20
18	A'	1023	1023	55.59
19	A'	990	990	0.85
20	A'	914	914	22.12
21	A'	428	428	15.01
22	A'	403	403	0.27
23	A'	185	185	3.83
24	A"	3145	3145	79.54
25	A"	3133	3133	0.54
26	A"	3092	3092	5.00
27	A"	3039	3039	58.94
28	A"	1588	1588	7.70
29	A"	1381	1381	0.06
30	A"	1373	1373	1.90
31	A"	1291	1291	0.15
32	A"	1208	1208	1.50
33	A"	1008	1008	0.00
34	A"	860	860	1.55
35	A"	775	775	3.39
36	A"	300	300	137.50
37	A"	252	252	0.76
38	A"	121	121	7.56
39	A"	114	114	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-0.362	0.000
C2	0.000	0.333	0.000
C3	-1.171	-0.670	0.000
C4	-2.541	0.042	0.000
O5	2.361	0.708	0.000
H6	1.446	-1.004	0.889
H7	1.446	-1.004	-0.889
H8	-0.053	0.977	0.883
H9	-0.053	0.977	-0.883
H10	-1.095	-1.316	0.883
H11	-1.095	-1.316	-0.883
H12	-3.361	-0.682	0.000
H13	-2.641	0.676	0.886
H14	-2.641	0.676	-0.886
H15	3.260	0.287	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5299	2.5521	3.9249	1.4636	1.0994	1.0994	2.1400	2.1400	2.7804	2.7804	4.7345	4.2303	4.2303	2.0053
C2	1.5299		1.5419	2.5580	2.3904	2.1612	2.1612	1.0943	1.0943	2.1677	2.1677	3.5111	2.8070	2.8070	3.2601
C3	2.5521	1.5419		1.5445	3.7911	2.7841	2.7841	2.1777	2.1777	1.0964	1.0964	2.1903	2.1816	2.1816	4.5329
C4	3.9249	2.5580	1.5445		4.9473	4.2174	4.2174	2.8008	2.8008	2.1712	2.1712	1.0937	1.0942	1.0942	5.8064
O5	1.4636	2.3904	3.7911	4.9473		2.1349	2.1349	2.5848	2.5848	4.1014	4.1014	5.8884	5.0802	5.0802	0.9925
H6	1.0994	2.1612	2.7841	4.2174	2.1349		1.7771	2.4852	3.0520	2.5608	3.1137	4.8995	4.4196	4.7626	2.3972
H7	1.0994	2.1612	2.7841	4.2174	2.1349	1.7771		3.0520	2.4852	3.1137	2.5608	4.8995	4.7626	4.4196	2.3972
H8	2.1400	1.0943	2.1777	2.8008	2.5848	2.4852	3.0520		1.7663	2.5188	3.0762	3.8045	2.6054	3.1494	3.4976
H9	2.1400	1.0943	2.1777	2.8008	2.5848	3.0520	2.4852	1.7663		3.0762	2.5188	3.8045	3.1494	2.6054	3.4976
H10	2.7804	2.1677	1.0964	2.1712	4.1014	2.5608	3.1137	2.5188	3.0762		1.7655	2.5128	2.5214	3.0801	4.7241
H11	2.7804	2.1677	1.0964	2.1712	4.1014	3.1137	2.5608	3.0762	2.5188	1.7655		2.5128	3.0801	2.5214	4.7241
H12	4.7345	3.5111	2.1903	1.0937	5.8884	4.8995	4.8995	3.8045	3.8045	2.5128	2.5128		1.7742	1.7742	6.6915
H13	4.2303	2.8070	2.1816	1.0942	5.0802	4.4196	4.7626	2.6054	3.1494	2.5214	3.0801	1.7742		1.7724	5.9800
H14	4.2303	2.8070	2.1816	1.0942	5.0802	4.7626	4.4196	3.1494	2.6054	3.0801	2.5214	1.7742	1.7724		5.9800
H15	2.0053	3.2601	4.5329	5.8064	0.9925	2.3972	2.3972	3.4976	3.4976	4.7241	4.7241	6.6915	5.9800	5.9800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.363	C1	C2	H8	108.122
C1	C2	H9	108.122	C1	O5	H15	107.924
C2	C1	O5	105.959	C2	C1	H6	109.470
C2	C1	H7	109.470	C2	C3	C4	111.953
C2	C3	H10	109.333	C2	C3	H11	109.333
C3	C2	H8	110.234	C3	C2	H9	110.234
C3	C4	H12	111.089	C3	C4	H13	110.377
C3	C4	H14	110.377	C4	C3	H10	109.431
C4	C3	H11	109.431	O5	C1	H6	112.032
O5	C1	H7	112.032	H6	C1	H7	107.843
H8	C2	H9	107.615	H10	C3	H11	107.244
H12	C4	H13	108.368	H12	C4	H14	108.368
H13	C4	H14	108.175

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

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