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	hartrees
Energy at 0K	-232.782997
Energy at 298.15K	-232.794453
HF Energy	-232.149299
Nuclear repulsion energy	194.162946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3914	3615	19.20
2	A	3262	3013	28.29
3	A	3255	3006	21.42
4	A	3235	2989	52.41
5	A	3230	2983	34.41
6	A	3192	2948	28.02
7	A	3179	2937	16.47
8	A	3166	2924	21.43
9	A	3153	2913	23.44
10	A	3134	2895	20.64
11	A	1605	1482	6.98
12	A	1594	1473	9.26
13	A	1593	1471	0.72
14	A	1591	1470	5.95
15	A	1581	1461	0.32
16	A	1521	1405	17.89
17	A	1511	1396	21.12
18	A	1503	1389	28.32
19	A	1491	1377	6.06
20	A	1421	1313	3.76
21	A	1410	1302	4.73
22	A	1338	1236	5.63
23	A	1268	1171	22.20
24	A	1210	1118	24.49
25	A	1163	1074	77.66
26	A	1115	1030	0.92
27	A	1067	985	14.40
28	A	1037	958	8.12
29	A	989	914	8.24
30	A	867	801	6.28
31	A	821	758	0.39
32	A	523	483	12.52
33	A	487	450	8.75
34	A	395	365	12.81
35	A	321	296	127.86
36	A	270	249	0.86
37	A	253	234	1.28
38	A	234	216	0.08
39	A	123	113	0.15

Atom	x (Å)	y (Å)	z (Å)
O1	-0.514	1.397	0.057
H2	-0.653	1.429	1.008
C3	-1.793	-0.655	-0.006
H4	-1.944	-0.697	1.075
H5	-1.811	-1.676	-0.384
C6	-0.478	0.033	-0.334
H7	-0.354	0.068	-1.416
C8	0.722	-0.684	0.274
H9	0.704	-1.729	-0.040
H10	0.606	-0.691	1.362
C11	2.052	-0.047	-0.103
H12	2.206	-0.081	-1.181
H13	2.080	0.996	0.202
H14	2.884	-0.567	0.369
H15	-2.624	-0.106	-0.445

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9618	2.4191	2.7326	3.3647	1.4196	1.9904	2.4300	3.3565	2.7051	2.9487	3.3339	2.6285	3.9374	2.6387
H2	0.9618		2.5825	2.4879	3.5942	1.9441	2.7960	2.6255	3.5936	2.4908	3.2758	3.9048	2.8821	4.1117	2.8894
C3	2.4191	2.5825		1.0918	1.0892	1.5201	2.1407	2.5308	2.7186	2.7621	3.8946	4.2077	4.2156	4.6937	1.0878
H4	2.7326	2.4879	1.0918		1.7622	2.1601	3.0525	2.7838	3.0533	2.5665	4.2169	4.7637	4.4522	4.8819	1.7660
H5	3.3647	3.5942	1.0892	1.7622		2.1677	2.4955	2.7984	2.5385	3.1402	4.2019	4.3945	4.7562	4.8830	1.7690
C6	1.4196	1.9441	1.5201	2.1601	2.1677		1.0902	1.5239	2.1417	2.1388	2.5419	2.8168	2.7853	3.4871	2.1530
H7	1.9904	2.7960	2.1407	3.0525	2.4955	1.0902		2.1402	2.4984	3.0360	2.7440	2.5753	3.0670	3.7524	2.4746
C8	2.4300	2.6255	2.5308	2.7838	2.7984	1.5239	2.1402		1.0917	1.0944	1.5225	2.1643	2.1615	2.1680	3.4702
H9	3.3565	3.5936	2.7186	3.0533	2.5385	2.1417	2.4984	1.0917		1.7480	2.1569	2.5047	3.0626	2.5049	3.7242
H10	2.7051	2.4908	2.7621	2.5665	3.1402	2.1388	3.0360	1.0944	1.7480		2.1571	3.0661	2.5226	2.4887	3.7466
C11	2.9487	3.2758	3.8946	4.2169	4.2019	2.5419	2.7440	1.5225	2.1569	2.1571		1.0899	1.0869	1.0890	4.6887
H12	3.3339	3.9048	4.2077	4.7637	4.3945	2.8168	2.5753	2.1643	2.5047	3.0661	1.0899		1.7579	1.7608	4.8854
H13	2.6285	2.8821	4.2156	4.4522	4.7562	2.7853	3.0670	2.1615	3.0626	2.5226	1.0869	1.7579		1.7657	4.8741
H14	3.9374	4.1117	4.6937	4.8819	4.8830	3.4871	3.7524	2.1680	2.5049	2.4887	1.0890	1.7608	1.7657		5.5870
H15	2.6387	2.8894	1.0878	1.7660	1.7690	2.1530	2.4746	3.4702	3.7242	3.7466	4.6887	4.8854	4.8741	5.5870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.711	O1	C6	H7	104.178
O1	C6	C8	111.237	H2	O1	C6	107.895
C3	C6	H7	109.082	C3	C6	C8	112.486
H4	C3	H5	107.804	H4	C3	C6	110.519
H4	C3	H15	108.245	H5	C3	C6	111.284
H5	C3	H15	108.701	C6	C3	H15	110.195
C6	C8	H9	108.812	C6	C8	H10	108.428
C6	C8	C11	113.104	H7	C6	C8	108.778
C8	C11	H12	110.792	C8	C11	H13	110.749
C8	C11	H14	111.146	H9	C8	H10	106.190
H9	C8	C11	110.102	H10	C8	C11	109.954
H12	C11	H13	107.720	H12	C11	H14	107.832
H13	C11	H14	108.476

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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