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	hartrees
Energy at 0K	-233.518154
Energy at 298.15K	-233.529286
HF Energy	-233.518154
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3604	6.36
2	A	3063	3003	59.75
3	A	3059	3000	22.90
4	A	3053	2993	76.00
5	A	3046	2986	27.73
6	A	3037	2977	31.43
7	A	2984	2926	40.97
8	A	2979	2921	14.89
9	A	2975	2917	31.51
10	A	2906	2849	65.55
11	A	1520	1490	10.18
12	A	1508	1478	3.79
13	A	1500	1471	1.15
14	A	1496	1467	3.25
15	A	1489	1460	0.70
16	A	1424	1396	19.76
17	A	1404	1377	22.84
18	A	1399	1371	4.70
19	A	1378	1351	1.70
20	A	1357	1330	5.47
21	A	1312	1286	1.79
22	A	1237	1213	14.15
23	A	1181	1158	1.63
24	A	1144	1121	3.85
25	A	1102	1081	5.48
26	A	1042	1021	116.29
27	A	959	941	0.56
28	A	933	915	7.04
29	A	921	903	0.25
30	A	892	875	7.53
31	A	802	786	6.45
32	A	482	473	7.47
33	A	417	409	3.19
34	A	359	352	13.55
35	A	314	308	96.99
36	A	263	258	3.07
37	A	245	240	18.91
38	A	218	214	0.63
39	A	113	111	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.004	-0.350
C2	-0.783	-0.701	0.236
C3	1.727	-0.770	0.029
C4	0.537	1.469	0.106
O5	-2.027	-0.114	-0.153
H6	0.343	-0.010	-1.448
H7	1.680	-1.814	-0.318
H8	2.619	-0.306	-0.415
H9	1.867	-0.785	1.122
H10	-0.344	2.044	-0.217
H11	0.611	1.535	1.204
H12	1.423	1.965	-0.317
H13	-0.826	-1.738	-0.129
H14	-0.689	-0.744	1.340
H15	-2.074	0.756	0.280

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5398	1.5370	1.5367	2.4919	1.1032	2.1926	2.1882	2.1876	2.1946	2.1877	2.1880	2.1727	2.1736	2.7115
C2	1.5398		2.5193	2.5435	1.4299	2.1402	2.7590	3.4866	2.7957	2.8165	2.8074	3.5045	1.0996	1.1095	1.9470
C3	1.5370	2.5193		2.5361	3.8153	2.1616	1.1006	1.0998	1.1019	3.5021	2.8175	2.7739	2.7345	2.7490	4.1029
C4	1.5367	2.5435	2.5361		3.0246	2.1542	3.5013	2.7846	2.8066	1.1006	1.1028	1.0997	3.4922	2.8148	2.7122
O5	2.4919	1.4299	3.8153	3.0246		2.7029	4.0821	4.6579	4.1524	2.7372	3.3942	4.0312	2.0206	2.1021	0.9725
H6	1.1032	2.1402	2.1616	2.1542	2.7029		2.5133	2.5169	3.0863	2.4915	3.0812	2.5195	2.4681	3.0624	3.0681
H7	2.1926	2.7590	1.1006	3.5013	4.0821	2.5133		1.7791	1.7793	4.3573	3.8303	3.7877	2.5144	3.0835	4.5882
H8	2.1882	3.4866	1.0998	2.7846	4.6579	2.5169	1.7791		1.7769	3.7867	3.1690	2.5689	3.7420	3.7708	4.8614
H9	2.1876	2.7957	1.1019	2.8066	4.1524	3.0863	1.7793	1.7769		3.8313	2.6388	3.1353	3.1184	2.5659	4.3141
H10	2.1946	2.8165	3.5021	1.1006	2.7372	2.4915	4.3573	3.7867	3.8313		1.7861	1.7710	3.8133	3.2116	2.2130
H11	2.1877	2.8074	2.8175	1.1028	3.3942	3.0812	3.8303	3.1690	2.6388	1.7861		1.7774	3.8146	2.6269	2.9443
H12	2.1880	3.5045	2.7739	1.0997	4.0312	2.5195	3.7877	2.5689	3.1353	1.7710	1.7774		4.3365	3.8139	3.7474
H13	2.1727	1.0996	2.7345	3.4922	2.0206	2.4681	2.5144	3.7420	3.1184	3.8133	3.8146	4.3365		1.7789	2.8183
H14	2.1736	1.1095	2.7490	2.8148	2.1021	3.0624	3.0835	3.7708	2.5659	3.2116	2.6269	3.8139	1.7789		2.3001
H15	2.7115	1.9470	4.1029	2.7122	0.9725	3.0681	4.5882	4.8614	4.3141	2.2130	2.9443	3.7474	2.8183	2.3001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.027	C1	C2	H13	109.341
C1	C2	H14	108.966	C1	C3	H7	111.382
C1	C3	H8	111.110	C1	C3	H9	110.945
C1	C4	H10	111.414	C1	C4	H11	110.897
C1	C4	H12	111.057	C2	C1	C3	110.249
C2	C1	C4	111.436	C2	C1	H6	106.811
C2	O5	H15	107.648	C3	C1	C4	111.234
C3	C1	H6	108.754	C4	C1	H6	108.199
O5	C2	H13	105.669	O5	C2	H14	111.567
H7	C3	H8	107.844	H7	C3	H9	107.775
H8	C3	H9	107.618	H10	C4	H11	108.302
H10	C4	H12	107.383	H11	C4	H12	107.624
H13	C2	H14	106.982

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.091
2	C	-0.044
3	C	-0.461
4	C	-0.471
5	O	-0.603
6	H	0.142
7	H	0.149
8	H	0.150
9	H	0.144
10	H	0.141
11	H	0.142
12	H	0.154
13	H	0.147
14	H	0.115
15	H	0.387

	x	y	z	Total
	1.171	0.782	0.793	1.616
CHELPG
AIM
ESP

	x	y	z
x	7.556	-0.186	0.005
y	-0.186	7.428	0.063
z	0.005	0.063	6.428

<r²>	146.182
(<r²>)^1/2	12.091

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

using model chemistry: B97D3/6-31G*

States and conformations

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