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	hartrees
Energy at 0K	-233.697241
Energy at 298.15K	-233.708375
Nuclear repulsion energy	192.434410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3664	14.17
2	A	3123	3011	36.82
3	A	3121	3010	16.39
4	A	3102	2990	57.56
5	A	3096	2985	33.21
6	A	3057	2948	30.62
7	A	3045	2936	18.41
8	A	3038	2929	30.07
9	A	3027	2918	24.84
10	A	3005	2897	23.16
11	A	1513	1459	7.94
12	A	1502	1448	15.53
13	A	1500	1446	0.90
14	A	1498	1445	4.19
15	A	1485	1431	0.48
16	A	1420	1369	15.33
17	A	1414	1363	19.13
18	A	1405	1355	18.17
19	A	1393	1343	3.24
20	A	1330	1282	1.16
21	A	1322	1274	5.59
22	A	1253	1209	5.90
23	A	1179	1136	16.30
24	A	1132	1092	19.45
25	A	1086	1047	70.99
26	A	1037	1000	4.57
27	A	1002	966	16.99
28	A	980	945	13.71
29	A	920	887	17.57
30	A	817	788	6.52
31	A	771	744	0.79
32	A	495	478	10.32
33	A	463	447	7.56
34	A	375	362	5.81
35	A	274	264	118.73
36	A	255	246	0.89
37	A	231	223	10.94
38	A	213	205	0.64
39	A	117	113	0.25

Atom	x (Å)	y (Å)	z (Å)
O1	-0.542	1.415	0.056
H2	-0.718	1.460	1.006
C3	-1.797	-0.682	-0.012
H4	-1.958	-0.739	1.073
H5	-1.793	-1.706	-0.401
C6	-0.482	0.032	-0.330
H7	-0.351	0.073	-1.418
C8	0.735	-0.672	0.287
H9	0.713	-1.729	-0.011
H10	0.625	-0.662	1.383
C11	2.076	-0.047	-0.109
H12	2.234	-0.110	-1.192
H13	2.114	1.010	0.169
H14	2.911	-0.561	0.380
H15	-2.640	-0.144	-0.456

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9676	2.4439	2.7709	3.3928	1.4366	2.0021	2.4570	3.3850	2.7271	3.0031	3.4037	2.6889	3.9913	2.6633
H2	0.9676		2.6050	2.5254	3.6276	1.9699	2.8172	2.6785	3.6404	2.5403	3.3653	4.0015	2.9874	4.2013	2.8988
C3	2.4439	2.6050		1.0982	1.0957	1.5295	2.1539	2.5495	2.7194	2.7947	3.9261	4.2384	4.2649	4.7254	1.0940
H4	2.7709	2.5254	1.0982		1.7707	2.1776	3.0741	2.8064	3.0481	2.6029	4.2608	4.8060	4.5231	4.9214	1.7762
H5	3.3928	3.6276	1.0957	1.7707		2.1783	2.5062	2.8173	2.5368	3.1812	4.2207	4.4033	4.7928	4.9041	1.7771
C6	1.4366	1.9699	1.5295	2.1776	2.1783		1.0973	1.5352	2.1514	2.1542	2.5690	2.8526	2.8187	3.5164	2.1690
H7	2.0021	2.8172	2.1539	3.0741	2.5062	1.0973		2.1551	2.5217	3.0563	2.7607	2.6009	3.0783	3.7782	2.4928
C8	2.4570	2.6785	2.5495	2.8064	2.8173	1.5352	2.1551		1.0984	1.1009	1.5319	2.1795	2.1782	2.1805	3.4959
H9	3.3850	3.6404	2.7194	3.0481	2.5368	2.1514	2.5217	1.0984		1.7571	2.1672	2.5151	3.0817	2.5191	3.7350
H10	2.7271	2.5403	2.7947	2.6029	3.1812	2.1542	3.0563	1.1009	1.7571		2.1704	3.0859	2.5470	2.4983	3.7827
C11	3.0031	3.3653	3.9261	4.2608	4.2207	2.5690	2.7607	1.5319	2.1672	2.1704		1.0965	1.0939	1.0952	4.7302
H12	3.4037	4.0015	4.2384	4.8060	4.4033	2.8526	2.6009	2.1795	2.5151	3.0859	1.0965		1.7675	1.7699	4.9290
H13	2.6889	2.9874	4.2649	4.5231	4.7928	2.8187	3.0783	2.1782	3.0817	2.5470	1.0939	1.7675		1.7745	4.9319
H14	3.9913	4.2013	4.7254	4.9214	4.9041	3.5164	3.7782	2.1805	2.5191	2.4983	1.0952	1.7699	1.7745		5.6288
H15	2.6633	2.8988	1.0940	1.7762	1.7771	2.1690	2.4928	3.4959	3.7350	3.7827	4.7302	4.9290	4.9319	5.6288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.927	O1	C6	H7	103.586
O1	C6	C8	111.494	H2	O1	C6	108.462
C3	C6	H7	109.056	C3	C6	C8	112.583
H4	C3	H5	107.624	H4	C3	C6	110.865
H4	C3	H15	108.245	H5	C3	C6	111.072
H5	C3	H15	108.495	C6	C3	H15	110.433
C6	C8	H9	108.406	C6	C8	H10	108.477
C6	C8	C11	113.770	H7	C6	C8	108.761
C8	C11	H12	110.948	C8	C11	H13	111.004
C8	C11	H14	111.109	H9	C8	H10	106.059
H9	C8	C11	109.860	H10	C8	C11	109.966
H12	C11	H13	107.602	H12	C11	H14	107.716
H13	C11	H14	108.317

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: B3LYP/6-31+G**

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	ESP
1	O	-0.506	-0.709
2	H	0.329	0.411
3	C	-0.525	-0.613
4	H	0.138	0.138
5	H	0.146	0.136
6	C	0.104	0.491
7	H	0.128	0.042
8	C	-0.132	-0.081
9	H	0.135	0.022
10	H	0.131	0.030
11	C	-0.567	-0.159
12	H	0.145	0.036
13	H	0.168	0.047
14	H	0.141	0.048
15	H	0.164	0.161

	x	y	z	Total
	-0.174	-1.498	0.963	1.789
CHELPG
AIM
ESP	-0.174	-1.463	0.954	1.755

	x	y	z
x	8.870	0.132	-0.078
y	0.132	7.782	0.029
z	-0.078	0.029	7.382

<r²>	148.218
(<r²>)^1/2	12.174

All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)