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	hartrees
Energy at 0K	-232.920607
Energy at 298.15K	-232.931968
HF Energy	-232.148345
Nuclear repulsion energy	193.540842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3549	11.53
2	A	3202	3005	23.13
3	A	3196	2999	18.03
4	A	3178	2981	38.94
5	A	3169	2974	32.23
6	A	3127	2934	27.76
7	A	3112	2920	20.58
8	A	3106	2914	20.31
9	A	3092	2901	14.99
10	A	3071	2881	19.25
11	A	1570	1473	7.35
12	A	1558	1462	10.58
13	A	1557	1461	0.69
14	A	1556	1460	6.38
15	A	1546	1450	0.42
16	A	1482	1390	19.30
17	A	1471	1381	25.25
18	A	1465	1374	24.35
19	A	1453	1364	3.55
20	A	1391	1306	3.81
21	A	1374	1289	3.36
22	A	1309	1228	4.69
23	A	1237	1160	17.66
24	A	1184	1111	21.35
25	A	1135	1065	71.12
26	A	1093	1026	0.67
27	A	1043	979	16.10
28	A	1013	950	8.19
29	A	966	906	8.37
30	A	849	797	6.21
31	A	803	754	0.41
32	A	513	482	12.40
33	A	477	448	8.35
34	A	388	364	13.16
35	A	315	296	121.24
36	A	266	249	0.65
37	A	249	234	1.54
38	A	229	215	0.08
39	A	122	114	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-0.507	1.404	0.057
H2	-0.645	1.432	1.015
C3	-1.798	-0.655	-0.005
H4	-1.946	-0.696	1.081
H5	-1.817	-1.681	-0.387
C6	-0.479	0.036	-0.334
H7	-0.354	0.068	-1.422
C8	0.720	-0.691	0.273
H9	0.701	-1.741	-0.047
H10	0.601	-0.698	1.366
C11	2.053	-0.050	-0.102
H12	2.206	-0.079	-1.186
H13	2.077	0.997	0.210
H14	2.889	-0.574	0.371
H15	-2.631	-0.100	-0.445

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9686	2.4316	2.7448	3.3812	1.4234	1.9993	2.4377	3.3705	2.7130	2.9479	3.3320	2.6197	3.9422	2.6506
H2	0.9686		2.5934	2.4953	3.6095	1.9481	2.8082	2.6306	3.6060	2.4920	3.2740	3.9055	2.8710	4.1136	2.9022
C3	2.4316	2.5934		1.0971	1.0950	1.5250	2.1487	2.5336	2.7250	2.7638	3.8997	4.2140	4.2181	4.7027	1.0934
H4	2.7448	2.4953	1.0971		1.7725	2.1657	3.0638	2.7858	3.0611	2.5630	4.2203	4.7706	4.4509	4.8881	1.7765
H5	3.3812	3.6095	1.0950	1.7725		2.1771	2.5041	2.8016	2.5409	3.1440	4.2092	4.4028	4.7634	4.8929	1.7797
C6	1.4234	1.9481	1.5250	2.1657	2.1771		1.0964	1.5276	2.1517	2.1433	2.5439	2.8191	2.7843	3.4943	2.1590
H7	1.9993	2.8082	2.1487	3.0638	2.5041	1.0964		2.1457	2.5051	3.0455	2.7480	2.5750	3.0723	3.7612	2.4830
C8	2.4377	2.6306	2.5336	2.7858	2.8016	1.5276	2.1457		1.0974	1.0997	1.5263	2.1705	2.1672	2.1742	3.4775
H9	3.3705	3.6060	2.7250	3.0611	2.5409	2.1517	2.5051	1.0974		1.7593	2.1661	2.5145	3.0753	2.5147	3.7351
H10	2.7130	2.4920	2.7638	2.5630	3.1440	2.1433	3.0455	1.0997	1.7593		2.1643	3.0776	2.5274	2.4975	3.7529
C11	2.9479	3.2740	3.8997	4.2203	4.2092	2.5439	2.7480	1.5263	2.1661	2.1643		1.0952	1.0927	1.0945	4.6966
H12	3.3320	3.9055	4.2140	4.7706	4.4028	2.8191	2.5750	2.1705	2.5145	3.0776	1.0952		1.7679	1.7713	4.8929
H13	2.6197	2.8710	4.2181	4.4509	4.7634	2.7843	3.0723	2.1672	3.0753	2.5274	1.0927	1.7679		1.7761	4.8779
H14	3.9422	4.1136	4.7027	4.8881	4.8929	3.4943	3.7612	2.1742	2.5147	2.4975	1.0945	1.7713	1.7761		5.5997
H15	2.6506	2.9022	1.0934	1.7765	1.7797	2.1590	2.4830	3.4775	3.7351	3.7529	4.6966	4.8929	4.8779	5.5997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.074	O1	C6	H7	104.262
O1	C6	C8	111.344	H2	O1	C6	107.539
C3	C6	H7	109.008	C3	C6	C8	112.199
H4	C3	H5	107.918	H4	C3	C6	110.301
H4	C3	H15	108.382	H5	C3	C6	111.341
H5	C3	H15	108.833	C6	C3	H15	109.987
C6	C8	H9	109.008	C6	C8	H10	108.224
C6	C8	C11	112.819	H7	C6	C8	108.596
C8	C11	H12	110.700	C8	C11	H13	110.591
C8	C11	H14	111.044	H9	C8	H10	106.398
H9	C8	C11	110.226	H10	C8	C11	109.941
H12	C11	H13	107.812	H12	C11	H14	107.987
H13	C11	H14	108.597

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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