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	hartrees
Energy at 0K	-233.070355
Energy at 298.15K	-233.081638
HF Energy	-232.181973
Nuclear repulsion energy	194.100080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3636	20.49
2	A	3218	3040	13.31
3	A	3209	3031	11.82
4	A	3197	3020	23.81
5	A	3187	3010	21.89
6	A	3144	2969	17.76
7	A	3113	2940	24.48
8	A	3110	2937	15.01
9	A	3095	2923	10.09
10	A	3081	2910	13.41
11	A	1539	1454	5.42
12	A	1527	1442	9.88
13	A	1524	1440	0.17
14	A	1521	1437	6.31
15	A	1505	1421	0.43
16	A	1441	1361	34.50
17	A	1425	1346	12.87
18	A	1420	1341	7.57
19	A	1407	1329	3.03
20	A	1359	1283	2.65
21	A	1334	1260	3.49
22	A	1278	1207	4.60
23	A	1210	1143	19.60
24	A	1159	1095	18.78
25	A	1108	1047	65.74
26	A	1076	1017	0.46
27	A	1017	961	18.11
28	A	987	932	8.62
29	A	946	893	7.07
30	A	833	787	5.53
31	A	787	743	0.50
32	A	498	471	9.38
33	A	465	439	6.44
34	A	376	355	9.51
35	A	300	283	102.15
36	A	261	247	0.53
37	A	243	230	2.51
38	A	229	216	0.05
39	A	123	116	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.495	1.402	0.060
H2	-0.637	1.406	1.012
C3	-1.797	-0.645	-0.005
H4	-1.936	-0.694	1.079
H5	-1.825	-1.665	-0.392
C6	-0.477	0.035	-0.337
H7	-0.351	0.072	-1.424
C8	0.715	-0.700	0.270
H9	0.695	-1.743	-0.060
H10	0.591	-0.716	1.359
C11	2.044	-0.049	-0.100
H12	2.204	-0.084	-1.179
H13	2.048	0.998	0.202
H14	2.884	-0.554	0.380
H15	-2.629	-0.084	-0.431

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9624	2.4267	2.7403	3.3733	1.4238	1.9975	2.4342	3.3647	2.7119	2.9288	3.3208	2.5786	3.9169	2.6464
H2	0.9624		2.5663	2.4706	3.5797	1.9301	2.7916	2.6105	3.5833	2.4767	3.2468	3.8850	2.8341	4.0786	2.8759
C3	2.4267	2.5663		1.0939	1.0916	1.5217	2.1488	2.5281	2.7238	2.7515	3.8883	4.2072	4.1863	4.6974	1.0902
H4	2.7403	2.4706	1.0939		1.7660	2.1598	3.0597	2.7718	3.0521	2.5424	4.2004	4.7546	4.4161	4.8715	1.7705
H5	3.3733	3.5797	1.0916	1.7660		2.1702	2.5006	2.7970	2.5429	3.1315	4.2031	4.3987	4.7373	4.8991	1.7742
C6	1.4238	1.9301	1.5217	2.1598	2.1702		1.0949	1.5256	2.1469	2.1402	2.5332	2.8121	2.7551	3.4858	2.1579
H7	1.9975	2.7916	2.1488	3.0597	2.5006	1.0949		2.1450	2.5001	3.0423	2.7398	2.5716	3.0423	3.7566	2.4895
C8	2.4342	2.6105	2.5281	2.7718	2.7970	1.5256	2.1450		1.0943	1.0969	1.5248	2.1663	2.1591	2.1758	3.4722
H9	3.3647	3.5833	2.7238	3.0521	2.5429	2.1469	2.5001	1.0943		1.7546	2.1660	2.5063	3.0678	2.5294	3.7336
H10	2.7119	2.4767	2.7515	2.5424	3.1315	2.1402	3.0423	1.0969	1.7546		2.1643	3.0730	2.5297	2.4978	3.7385
C11	2.9288	3.2468	3.8883	4.2004	4.2031	2.5332	2.7398	1.5248	2.1660	2.1643		1.0920	1.0894	1.0908	4.6851
H12	3.3208	3.8850	4.2072	4.7546	4.3987	2.8121	2.5716	2.1663	2.5063	3.0730	1.0920		1.7615	1.7649	4.8905
H13	2.5786	2.8341	4.1863	4.4161	4.7373	2.7551	3.0423	2.1591	3.0678	2.5297	1.0894	1.7615		1.7714	4.8420
H14	3.9169	4.0786	4.6974	4.8715	4.8991	3.4858	3.7566	2.1758	2.5294	2.4978	1.0908	1.7649	1.7714		5.5918
H15	2.6464	2.8759	1.0902	1.7705	1.7742	2.1579	2.4895	3.4722	3.7336	3.7385	4.6851	4.8905	4.8420	5.5918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.904	O1	C6	H7	104.187
O1	C6	C8	111.199	H2	O1	C6	106.360
C3	C6	H7	109.330	C3	C6	C8	112.117
H4	C3	H5	107.811	H4	C3	C6	110.256
H4	C3	H15	108.318	H5	C3	C6	111.224
H5	C3	H15	108.820	C6	C3	H15	110.325
C6	C8	H9	108.948	C6	C8	H10	108.277
C6	C8	C11	112.290	H7	C6	C8	108.769
C8	C11	H12	110.668	C8	C11	H13	110.247
C8	C11	H14	111.509	H9	C8	H10	106.401
H9	C8	C11	110.510	H10	C8	C11	110.213
H12	C11	H13	107.699	H12	C11	H14	107.913
H13	C11	H14	108.684

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

using model chemistry: MP2/6-31G(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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All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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