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	hartrees
Energy at 0K	-231.355930
Energy at 298.15K	-231.367361
HF Energy	-230.866518
Nuclear repulsion energy	191.563873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3315	2.53
2	A	3190	3045	14.49
3	A	3174	3030	16.74
4	A	3159	3015	50.66
5	A	3153	3010	21.33
6	A	3128	2985	10.02
7	A	3116	2974	11.81
8	A	3091	2950	20.21
9	A	3077	2937	14.52
10	A	3063	2924	15.09
11	A	1616	1543	5.94
12	A	1600	1527	8.31
13	A	1598	1525	2.86
14	A	1595	1523	7.71
15	A	1582	1510	1.03
16	A	1485	1418	0.90
17	A	1485	1417	17.43
18	A	1438	1372	14.66
19	A	1433	1367	16.40
20	A	1406	1342	6.13
21	A	1395	1332	2.06
22	A	1325	1265	5.05
23	A	1226	1170	3.50
24	A	1158	1105	20.07
25	A	1116	1065	44.14
26	A	1052	1004	9.57
27	A	1025	979	15.18
28	A	1020	974	15.62
29	A	920	878	18.59
30	A	848	810	6.44
31	A	782	746	3.26
32	A	495	473	12.63
33	A	453	433	8.50
34	A	379	361	103.71
35	A	361	345	41.51
36	A	265	253	2.15
37	A	256	245	1.23
38	A	234	224	0.11
39	A	141	134	0.16

Atom	x (Å)	y (Å)	z (Å)
O1	-0.453	1.437	0.055
H2	-0.591	1.438	1.041
C3	-1.836	-0.627	0.011
H4	-1.945	-0.671	1.102
H5	-1.901	-1.646	-0.385
C6	-0.482	0.013	-0.353
H7	-0.369	0.054	-1.441
C8	0.715	-0.748	0.256
H9	0.706	-1.782	-0.108
H10	0.580	-0.782	1.347
C11	2.052	-0.050	-0.089
H12	2.253	-0.129	-1.164
H13	1.963	1.008	0.166
H14	2.889	-0.496	0.457
H15	-2.650	-0.025	-0.402

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9957	2.4847	2.7867	3.4343	1.4816	2.0393	2.4859	3.4259	2.7678	2.9171	3.3563	2.4569	3.8821	2.6782
H2	0.9957		2.6223	2.5072	3.6415	1.9967	2.8507	2.6647	3.6573	2.5283	3.2371	3.9253	2.7340	4.0241	2.9093
C3	2.4847	2.6223		1.0976	1.0949	1.5409	2.1732	2.5653	2.7950	2.7653	3.9315	4.2836	4.1389	4.7477	1.0938
H4	2.7867	2.5072	1.0976		1.7783	2.1740	3.0784	2.7925	3.1196	2.5397	4.2170	4.8017	4.3556	4.8804	1.7822
H5	3.4343	3.6415	1.0949	1.7783		2.1832	2.5205	2.8389	2.6256	3.1468	4.2731	4.4908	4.7201	4.9975	1.7860
C6	1.4816	1.9967	1.5409	2.1740	2.1832		1.0941	1.5441	2.1674	2.1571	2.5488	2.8569	2.6908	3.5047	2.1688
H7	2.0393	2.8507	2.1732	3.0784	2.5205	1.0941		2.1672	2.5106	3.0614	2.7743	2.6431	2.9885	3.8102	2.5082
C8	2.4859	2.6647	2.5653	2.7925	2.8389	1.5441	2.1672		1.0967	1.1001	1.5473	2.1832	2.1564	2.1980	3.5043
H9	3.4259	3.6573	2.7950	3.1196	2.6256	2.1674	2.5106	1.0967		1.7710	2.1934	2.4982	3.0726	2.5958	3.8004
H10	2.7678	2.5283	2.7653	2.5397	3.1468	2.1571	3.0614	1.1001	1.7710		2.1830	3.0873	2.5517	2.4911	3.7507
C11	2.9171	3.2371	3.9315	4.2170	4.2731	2.5488	2.7743	1.5473	2.1934	2.1830		1.0958	1.0923	1.0946	4.7127
H12	3.3563	3.9253	4.2836	4.8017	4.4908	2.8569	2.6431	2.1832	2.4982	3.0873	1.0958		1.7736	1.7792	4.9637
H13	2.4569	2.7340	4.1389	4.3556	4.7201	2.6908	2.9885	2.1564	3.0726	2.5517	1.0923	1.7736		1.7900	4.7618
H14	3.8821	4.0241	4.7477	4.8804	4.9975	3.5047	3.8102	2.1980	2.5958	2.4911	1.0946	1.7792	1.7900		5.6254
H15	2.6782	2.9093	1.0938	1.7822	1.7860	2.1688	2.5082	3.5043	3.8004	3.7507	4.7127	4.9637	4.7618	5.6254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.575	O1	C6	H7	103.675
O1	C6	C8	110.474	H2	O1	C6	105.742
C3	C6	H7	109.966	C3	C6	C8	112.513
H4	C3	H5	108.406	H4	C3	C6	109.827
H4	C3	H15	108.830	H5	C3	C6	110.716
H5	C3	H15	109.382	C6	C3	H15	109.644
C6	C8	H9	109.143	C6	C8	H10	108.158
C6	C8	C11	111.074	H7	C6	C8	109.269
C8	C11	H12	110.210	C8	C11	H13	108.326
C8	C11	H14	111.454	H9	C8	H10	107.444
H9	C8	C11	110.960	H10	C8	C11	109.950
H12	C11	H13	108.301	H12	C11	H14	108.633
H13	C11	H14	109.864

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

using model chemistry: MP2/3-21G

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	-0.554	-0.654
2	H	0.332	0.406
3	C	-0.551	-0.583
4	H	0.171	0.136
5	H	0.183	0.135
6	C	0.034	0.411
7	H	0.203	0.047
8	C	-0.397	-0.094
9	H	0.183	0.035
10	H	0.170	0.040
11	C	-0.530	-0.259
12	H	0.179	0.067
13	H	0.201	0.076
14	H	0.175	0.075
15	H	0.201	0.162

	x	y	z	Total
	-0.349	-1.363	1.048	1.754
CHELPG
AIM
ESP	-0.347	-1.340	1.052	1.738

	x	y	z
x	6.768	0.032	-0.063
y	0.032	6.183	0.218
z	-0.063	0.218	6.221

<r²>	147.651
(<r²>)^1/2	12.151

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

using model chemistry: MP2/3-21G

States and conformations

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