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	hartrees
Energy at 0K	-233.166391
Energy at 298.15K	-233.177776
HF Energy	-232.177884
Nuclear repulsion energy	193.927111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3924	3695	22.43
2	A	3172	2987	37.31
3	A	3170	2985	13.25
4	A	3165	2981	47.98
5	A	3160	2975	10.36
6	A	3139	2956	24.49
7	A	3098	2917	16.27
8	A	3089	2908	12.77
9	A	3085	2904	20.52
10	A	3046	2868	36.69
11	A	1564	1473	10.78
12	A	1553	1462	4.31
13	A	1548	1457	0.53
14	A	1542	1452	3.32
15	A	1535	1446	0.46
16	A	1468	1382	25.47
17	A	1454	1369	2.55
18	A	1447	1363	15.41
19	A	1438	1354	5.39
20	A	1407	1325	3.34
21	A	1362	1282	0.98
22	A	1284	1209	12.99
23	A	1232	1161	0.23
24	A	1193	1123	1.86
25	A	1154	1086	3.26
26	A	1129	1063	110.38
27	A	1002	943	0.16
28	A	983	925	6.01
29	A	952	896	0.46
30	A	925	871	7.05
31	A	846	797	5.36
32	A	501	471	5.44
33	A	427	402	1.51
34	A	367	345	12.55
35	A	318	300	73.80
36	A	269	253	2.24
37	A	254	240	34.67
38	A	238	224	3.73
39	A	131	123	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.003	-0.357
C2	-0.768	-0.698	0.234
C3	1.713	-0.750	0.033
C4	0.514	1.454	0.105
O5	-1.992	-0.117	-0.157
H6	0.334	-0.014	-1.444
H7	1.676	-1.787	-0.304
H8	2.594	-0.284	-0.410
H9	1.846	-0.753	1.117
H10	-0.368	2.013	-0.209
H11	0.590	1.511	1.195
H12	1.386	1.956	-0.316
H13	-0.797	-1.730	-0.122
H14	-0.669	-0.734	1.327
H15	-2.092	0.702	0.325

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5217	1.5242	1.5236	2.4488	1.0936	2.1734	2.1679	2.1685	2.1729	2.1680	2.1671	2.1458	2.1501	2.7190
C2	1.5217		2.4894	2.5084	1.4102	2.1218	2.7295	3.4482	2.7593	2.7759	2.7654	3.4622	1.0913	1.0980	1.9291
C3	1.5242	2.4894		2.5095	3.7628	2.1501	1.0915	1.0906	1.0925	3.4670	2.7794	2.7473	2.6987	2.7108	4.0824
C4	1.5236	2.5084	2.5095		2.9688	2.1418	3.4675	2.7591	2.7685	1.0909	1.0933	1.0907	3.4503	2.7711	2.7209
O5	2.4488	1.4102	3.7628	2.9688		2.6606	4.0332	4.5958	4.0931	2.6779	3.3375	3.9660	2.0073	2.0817	0.9554
H6	1.0936	2.1218	2.1501	2.1418	2.6606		2.4995	2.4999	3.0644	2.4749	3.0585	2.5017	2.4443	3.0345	3.0870
H7	2.1734	2.7295	1.0915	3.4675	4.0332	2.4995		1.7644	1.7660	4.3163	3.7828	3.7543	2.4809	3.0448	4.5597
H8	2.1679	3.4482	1.0906	2.7591	4.5958	2.4999	1.7644		1.7636	3.7540	3.1332	2.5466	3.6977	3.7239	4.8445
H9	2.1685	2.7593	1.0925	2.7685	4.0931	3.0644	1.7660	1.7636		3.7826	2.5904	3.0981	3.0780	2.5236	4.2716
H10	2.1729	2.7759	3.4670	1.0909	2.6779	2.4749	4.3163	3.7540	3.7826		1.7718	1.7588	3.7676	3.1615	2.2300
H11	2.1680	2.7654	2.7794	1.0933	3.3375	3.0585	3.7828	3.1332	2.5904	1.7718		1.7642	3.7628	2.5774	2.9324
H12	2.1671	3.4622	2.7473	1.0907	3.9660	2.5017	3.7543	2.5466	3.0981	1.7588	1.7642		4.2878	3.7626	3.7520
H13	2.1458	1.0913	2.6987	3.4503	2.0073	2.4443	2.4809	3.6977	3.0780	3.7676	3.7628	4.2878		1.7626	2.7906
H14	2.1501	1.0980	2.7108	2.7711	2.0817	3.0345	3.0448	3.7239	2.5236	3.1615	2.5774	3.7626	1.7626		2.2562
H15	2.7190	1.9291	4.0824	2.7209	0.9554	3.0870	4.5597	4.8445	4.2716	2.2300	2.9324	3.7520	2.7906	2.2562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.220	C1	C2	H13	109.300
C1	C2	H14	109.243	C1	C3	H7	111.309
C1	C3	H8	110.916	C1	C3	H9	110.854
C1	C4	H10	111.348	C1	C4	H11	110.815
C1	C4	H12	110.899	C2	C1	C3	109.623
C2	C1	C4	110.911	C2	C1	H6	107.312
C2	O5	H15	107.715	C3	C1	C4	110.849
C3	C1	H6	109.333	C4	C1	H6	108.729
O5	C2	H13	106.024	O5	C2	H14	111.580
H7	C3	H8	107.917	H7	C3	H9	107.925
H8	C3	H9	107.773	H10	C4	H11	108.422
H10	C4	H12	107.446	H11	C4	H12	107.765
H13	C2	H14	107.242

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: CCSD=FULL/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 (1-Propanol, 2-methyl-)

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)