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	hartrees
Energy at 0K	-232.597518
Energy at 298.15K	-232.608753
Nuclear repulsion energy	189.941350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3499	5.50
2	A	3085	2972	48.69
3	A	3081	2969	54.41
4	A	3077	2965	17.65
5	A	3069	2957	49.12
6	A	3064	2952	13.25
7	A	3004	2895	27.75
8	A	2998	2888	15.68
9	A	2994	2885	27.91
10	A	2970	2862	35.33
11	A	1565	1508	12.26
12	A	1555	1499	4.95
13	A	1553	1496	0.15
14	A	1547	1491	4.79
15	A	1542	1485	0.63
16	A	1474	1421	7.74
17	A	1455	1402	7.75
18	A	1427	1375	8.68
19	A	1417	1365	3.71
20	A	1392	1342	16.32
21	A	1363	1313	0.61
22	A	1278	1231	9.89
23	A	1229	1184	1.35
24	A	1175	1132	6.79
25	A	1122	1081	17.98
26	A	1021	984	53.63
27	A	993	957	4.39
28	A	964	929	13.14
29	A	945	911	22.59
30	A	916	883	6.01
31	A	815	785	8.01
32	A	485	468	4.82
33	A	427	412	1.65
34	A	366	352	17.28
35	A	309	298	128.77
36	A	260	251	13.51
37	A	242	233	32.27
38	A	220	212	0.38
39	A	120	116	6.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.459	0.003	-0.346
C2	-0.771	-0.719	0.253
C3	1.756	-0.764	0.022
C4	0.533	1.484	0.109
O5	-2.049	-0.118	-0.169
H6	0.334	-0.016	-1.445
H7	1.713	-1.810	-0.330
H8	2.636	-0.284	-0.437
H9	1.906	-0.775	1.117
H10	-0.366	2.042	-0.205
H11	0.623	1.550	1.209
H12	1.409	1.985	-0.336
H13	-0.822	-1.755	-0.112
H14	-0.697	-0.742	1.359
H15	-2.195	0.729	0.301

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5465	1.5516	1.5509	2.5171	1.1062	2.2044	2.1981	2.2005	2.2035	2.1991	2.1980	2.1874	2.1900	2.8263
C2	1.5465		2.5380	2.5637	1.4740	2.1440	2.7750	3.5034	2.8141	2.8272	2.8289	3.5226	1.0999	1.1086	2.0311
C3	1.5516	2.5380		2.5612	3.8646	2.1758	1.1038	1.1029	1.1053	3.5253	2.8365	2.7943	2.7647	2.7937	4.2332
C4	1.5509	2.5637	2.5612		3.0513	2.1685	3.5262	2.8014	2.8301	1.1031	1.1060	1.1029	3.5177	2.8337	2.8371
O5	2.5171	1.4740	3.8646	3.0513		2.7052	4.1283	4.6960	4.2112	2.7385	3.4384	4.0510	2.0471	2.1336	0.9791
H6	1.1062	2.1440	2.1758	2.1685	2.7052		2.5222	2.5271	3.1004	2.5018	3.0946	2.5277	2.4773	3.0740	3.1620
H7	2.2044	2.7750	1.1038	3.5262	4.1283	2.5222		1.7864	1.7894	4.3783	3.8523	3.8068	2.5446	3.1307	4.7027
H8	2.1981	3.5034	1.1029	2.8014	4.6960	2.5271	1.7864		1.7860	3.8044	3.1816	2.5815	3.7717	3.8138	4.9912
H9	2.2005	2.8141	1.1053	2.8301	4.2112	3.1004	1.7894	1.7860		3.8534	2.6571	3.1589	3.1484	2.6149	4.4445
H10	2.2035	2.8272	3.5253	1.1031	2.7385	2.5018	4.3783	3.8044	3.8534		1.7948	1.7805	3.8251	3.2100	2.3080
H11	2.1991	2.8289	2.8365	1.1060	3.4384	3.0946	3.8523	3.1816	2.6571	1.7948		1.7870	3.8409	2.6488	3.0730
H12	2.1980	3.5226	2.7943	1.1029	4.0510	2.5277	3.8068	2.5815	3.1589	1.7805	1.7870		4.3605	3.8397	3.8697
H13	2.1874	1.0999	2.7647	3.5177	2.0471	2.4773	2.5446	3.7717	3.1484	3.8251	3.8409	4.3605		1.7901	2.8681
H14	2.1900	1.1086	2.7937	2.8337	2.1336	3.0740	3.1307	3.8138	2.6149	3.2100	2.6488	3.8397	1.7901		2.3509
H15	2.8263	2.0311	4.2332	2.8371	0.9791	3.1620	4.7027	4.9912	4.4445	2.3080	3.0730	3.8697	2.8681	2.3509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.869	C1	C2	H13	110.362
C1	C2	H14	110.052	C1	C3	H7	111.105
C1	C3	H8	110.665	C1	C3	H9	110.711
C1	C4	H10	111.124	C1	C4	H11	110.605
C1	C4	H12	110.706	C2	C1	C3	110.014
C2	C1	C4	111.724	C2	C1	H6	106.676
C2	O5	H15	110.142	C3	C1	C4	111.284
C3	C1	H6	108.747	C4	C1	H6	108.229
O5	C2	H13	104.431	O5	C2	H14	110.607
H7	C3	H8	108.097	H7	C3	H9	108.186
H8	C3	H9	107.962	H10	C4	H11	108.670
H10	C4	H12	107.630	H11	C4	H12	107.992
H13	C2	H14	108.304

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

using model chemistry: QCISD/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 (1-Propanol, 2-methyl-)

using model chemistry: QCISD/6-31G

States and conformations

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