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	hartrees
Energy at 0K	-233.658907
Energy at 298.15K	-233.670144
Nuclear repulsion energy	193.889573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3644	6.93
2	A	3146	3003	41.58
3	A	3144	3000	17.02
4	A	3126	2983	61.89
5	A	3118	2976	41.37
6	A	3081	2941	27.57
7	A	3070	2930	20.66
8	A	3058	2919	30.11
9	A	3044	2905	24.76
10	A	3022	2885	24.87
11	A	1529	1459	9.01
12	A	1517	1448	19.47
13	A	1515	1445	0.60
14	A	1513	1444	5.56
15	A	1495	1427	0.79
16	A	1444	1378	43.73
17	A	1424	1359	11.73
18	A	1419	1354	13.05
19	A	1406	1342	3.72
20	A	1358	1296	4.35
21	A	1335	1274	2.87
22	A	1275	1216	8.43
23	A	1199	1144	22.33
24	A	1151	1099	22.10
25	A	1110	1059	75.71
26	A	1066	1017	1.55
27	A	1014	968	18.64
28	A	988	943	10.29
29	A	938	896	9.19
30	A	827	790	5.52
31	A	780	745	0.58
32	A	501	478	17.41
33	A	464	443	8.25
34	A	378	361	15.44
35	A	300	286	120.24
36	A	257	246	0.43
37	A	236	226	3.05
38	A	221	211	0.05
39	A	120	114	0.11

Atom	x (Å)	y (Å)	z (Å)
O1	-0.518	1.401	0.058
H2	-0.657	1.431	1.009
C3	-1.792	-0.659	-0.008
H4	-1.945	-0.717	1.075
H5	-1.815	-1.680	-0.399
C6	-0.479	0.035	-0.331
H7	-0.354	0.074	-1.418
C8	0.724	-0.682	0.276
H9	0.704	-1.734	-0.029
H10	0.609	-0.685	1.369
C11	2.053	-0.049	-0.104
H12	2.230	-0.121	-1.181
H13	2.067	1.009	0.159
H14	2.889	-0.538	0.400
H15	-2.628	-0.106	-0.438

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9614	2.4230	2.7489	3.3733	1.4209	1.9915	2.4343	3.3653	2.7083	2.9561	3.3761	2.6160	3.9350	2.6403
H2	0.9614		2.5866	2.5055	3.6051	1.9434	2.7970	2.6283	3.5980	2.4914	3.2828	3.9417	2.8844	4.1018	2.8882
C3	2.4230	2.5866		1.0956	1.0927	1.5196	2.1432	2.5317	2.7172	2.7673	3.8944	4.2234	4.2072	4.7004	1.0911
H4	2.7489	2.5055	1.0956		1.7650	2.1663	3.0617	2.7864	3.0450	2.5709	4.2222	4.7829	4.4627	4.8848	1.7689
H5	3.3733	3.6051	1.0927	1.7650		2.1744	2.4999	2.8099	2.5463	3.1601	4.2081	4.4047	4.7548	4.9061	1.7717
C6	1.4209	1.9434	1.5196	2.1663	2.1744		1.0947	1.5261	2.1490	2.1425	2.5438	2.8431	2.7697	3.4941	2.1565
H7	1.9915	2.7970	2.1432	3.0617	2.4999	1.0947		2.1453	2.5131	3.0443	2.7450	2.6016	3.0366	3.7681	2.4831
C8	2.4343	2.6283	2.5317	2.7864	2.8099	1.5261	2.1453		1.0956	1.0989	1.5207	2.1692	2.1626	2.1738	3.4753
H9	3.3653	3.5980	2.7172	3.0450	2.5463	2.1490	2.5131	1.0956		1.7505	2.1599	2.5014	3.0688	2.5278	3.7308
H10	2.7083	2.4914	2.7673	2.5709	3.1601	2.1425	3.0443	1.0989	1.7505		2.1591	3.0738	2.5415	2.4822	3.7518
C11	2.9561	3.2828	3.8944	4.2222	4.2081	2.5438	2.7450	1.5207	2.1599	2.1591		1.0934	1.0907	1.0921	4.6938
H12	3.3761	3.9417	4.2234	4.7829	4.4047	2.8431	2.6016	2.1692	2.5014	3.0738	1.0934		1.7605	1.7636	4.9144
H13	2.6160	2.8844	4.2072	4.4627	4.7548	2.7697	3.0366	2.1626	3.0688	2.5415	1.0907	1.7605		1.7689	4.8625
H14	3.9350	4.1018	4.7004	4.8848	4.9061	3.4941	3.7681	2.1738	2.5278	2.4822	1.0921	1.7636	1.7689		5.5975
H15	2.6403	2.8882	1.0911	1.7689	1.7717	2.1565	2.4831	3.4753	3.7308	3.7518	4.6938	4.9144	4.8625	5.5975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.930	O1	C6	H7	103.924
O1	C6	C8	111.336	H2	O1	C6	107.768
C3	C6	H7	109.042	C3	C6	C8	112.451
H4	C3	H5	107.519	H4	C3	C6	110.816
H4	C3	H15	107.987	H5	C3	C6	111.641
H5	C3	H15	108.443	C6	C3	H15	110.306
C6	C8	H9	109.006	C6	C8	H10	108.313
C6	C8	C11	113.218	H7	C6	C8	108.766
C8	C11	H12	111.106	C8	C11	H13	110.734
C8	C11	H14	111.548	H9	C8	H10	105.819
H9	C8	C11	110.227	H10	C8	C11	109.973
H12	C11	H13	107.422	H12	C11	H14	107.598
H13	C11	H14	108.266

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

using model chemistry: mPW1PW91/6-311G*

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
1	O	-0.552
2	H	0.380
3	C	-0.649
4	H	0.201
5	H	0.221
6	C	-0.043
7	H	0.215
8	C	-0.445
9	H	0.216
10	H	0.197
11	C	-0.649
12	H	0.218
13	H	0.233
14	H	0.220
15	H	0.236

	x	y	z	Total
	-0.194	-1.284	1.020	1.651
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	145.645
(<r²>)^1/2	12.068

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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