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	hartrees
Energy at 0K	-233.766669
Energy at 298.15K	-233.777827
Nuclear repulsion energy	193.151091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3789	3663	14.89
2	A	3105	3001	40.25
3	A	3103	2999	13.01
4	A	3085	2982	58.00
5	A	3079	2977	30.04
6	A	3040	2938	30.16
7	A	3029	2927	25.13
8	A	3028	2927	31.79
9	A	3015	2915	10.88
10	A	2993	2893	18.28
11	A	1510	1460	6.33
12	A	1498	1448	12.16
13	A	1496	1446	0.09
14	A	1495	1445	4.84
15	A	1481	1432	0.30
16	A	1418	1371	21.42
17	A	1410	1363	23.48
18	A	1406	1359	6.58
19	A	1390	1344	3.65
20	A	1337	1292	2.41
21	A	1329	1284	5.58
22	A	1261	1219	7.80
23	A	1179	1140	12.72
24	A	1131	1094	19.31
25	A	1091	1055	64.84
26	A	1035	1000	7.25
27	A	1002	968	13.58
28	A	981	948	14.04
29	A	918	887	16.62
30	A	817	789	5.59
31	A	772	746	0.79
32	A	494	478	9.79
33	A	461	445	5.94
34	A	375	362	7.00
35	A	267	258	100.16
36	A	253	244	0.94
37	A	230	222	7.34
38	A	216	209	0.34
39	A	118	114	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-0.534	1.411	0.055
H2	-0.686	1.452	1.006
C3	-1.793	-0.675	-0.010
H4	-1.950	-0.731	1.071
H5	-1.797	-1.694	-0.399
C6	-0.481	0.032	-0.329
H7	-0.352	0.069	-1.414
C8	0.731	-0.675	0.284
H9	0.709	-1.726	-0.016
H10	0.619	-0.667	1.375
C11	2.067	-0.048	-0.108
H12	2.229	-0.115	-1.186
H13	2.096	1.006	0.165
H14	2.899	-0.552	0.384
H15	-2.631	-0.134	-0.448

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9635	2.4368	2.7608	3.3828	1.4326	1.9984	2.4497	3.3753	2.7184	2.9867	3.3914	2.6632	3.9688	2.6525
H2	0.9635		2.6036	2.5228	3.6202	1.9596	2.8072	2.6548	3.6178	2.5157	3.3266	3.9688	2.9398	4.1539	2.9002
C3	2.4368	2.6036		1.0937	1.0914	1.5244	2.1453	2.5408	2.7143	2.7813	3.9117	4.2273	4.2401	4.7105	1.0896
H4	2.7608	2.5228	1.0937		1.7644	2.1682	3.0610	2.7943	3.0403	2.5877	4.2415	4.7888	4.4950	4.9009	1.7687
H5	3.3828	3.6202	1.0914	1.7644		2.1721	2.4956	2.8101	2.5359	3.1685	4.2102	4.3955	4.7714	4.8965	1.7702
C6	1.4326	1.9596	1.5244	2.1682	2.1721		1.0933	1.5303	2.1458	2.1449	2.5582	2.8451	2.7984	3.5034	2.1603
H7	1.9984	2.8072	2.1453	3.0610	2.4956	1.0933		2.1465	2.5106	3.0433	2.7512	2.5969	3.0598	3.7669	2.4841
C8	2.4497	2.6548	2.5408	2.7943	2.8101	1.5303	2.1465		1.0938	1.0964	1.5269	2.1718	2.1685	2.1744	3.4829
H9	3.3753	3.6178	2.7143	3.0403	2.5359	2.1458	2.5106	1.0938		1.7500	2.1605	2.5047	3.0694	2.5169	3.7259
H10	2.7184	2.5157	2.7813	2.5877	3.1685	2.1449	3.0433	1.0964	1.7500		2.1627	3.0742	2.5386	2.4886	3.7645
C11	2.9867	3.3266	3.9117	4.2415	4.2102	2.5582	2.7512	1.5269	2.1605	2.1627		1.0920	1.0894	1.0906	4.7111
H12	3.3914	3.9688	4.2273	4.7888	4.3955	2.8451	2.5969	2.1718	2.5047	3.0742	1.0920		1.7604	1.7624	4.9156
H13	2.6632	2.9398	4.2401	4.4950	4.7714	2.7984	3.0598	2.1685	3.0694	2.5386	1.0894	1.7604		1.7671	4.9009
H14	3.9688	4.1539	4.7105	4.9009	4.8965	3.5034	3.7669	2.1744	2.5169	2.4886	1.0906	1.7624	1.7671		5.6085
H15	2.6525	2.9002	1.0896	1.7687	1.7702	2.1603	2.4841	3.4829	3.7259	3.7645	4.7111	4.9156	4.9009	5.6085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.956	O1	C6	H7	103.779
O1	C6	C8	111.500	H2	O1	C6	108.144
C3	C6	H7	108.964	C3	C6	C8	112.561
H4	C3	H5	107.703	H4	C3	C6	110.745
H4	C3	H15	108.209	H5	C3	C6	111.197
H5	C3	H15	108.518	C6	C3	H15	110.365
C6	C8	H9	108.574	C6	C8	H10	108.357
C6	C8	C11	113.606	H7	C6	C8	108.658
C8	C11	H12	110.966	C8	C11	H13	110.857
C8	C11	H14	111.253	H9	C8	H10	106.078
H9	C8	C11	109.959	H10	C8	C11	109.976
H12	C11	H13	107.610	H12	C11	H14	107.700
H13	C11	H14	108.308

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.359	-0.635
2	H	0.190	0.379
3	C	-0.293	-0.624
4	H	0.076	0.138
5	H	0.086	0.140
6	C	0.130	0.468
7	H	0.079	0.037
8	C	-0.151	-0.086
9	H	0.081	0.027
10	H	0.073	0.032
11	C	-0.300	-0.182
12	H	0.088	0.042
13	H	0.099	0.047
14	H	0.095	0.055
15	H	0.106	0.162

	x	y	z	Total
	-0.171	-1.244	0.890	1.539
CHELPG
AIM
ESP	-0.163	-1.236	0.877	1.524

	x	y	z
x	9.071	0.166	-0.079
y	0.166	7.781	0.075
z	-0.079	0.075	7.556

<r²>	147.011
(<r²>)^1/2	12.125

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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