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	hartrees
Energy at 0K	-43.474224
Energy at 298.15K	-43.485697
Nuclear repulsion energy	112.303176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4151	3750	31.06
2	A	3262	2947	95.83
3	A	3247	2933	108.69
4	A	3242	2929	50.57
5	A	3236	2924	74.29
6	A	3229	2917	20.48
7	A	3190	2882	19.78
8	A	3174	2868	54.64
9	A	3165	2859	45.24
10	A	3158	2853	38.39
11	A	1648	1489	9.55
12	A	1642	1483	1.37
13	A	1635	1477	5.52
14	A	1626	1469	3.66
15	A	1619	1462	0.75
16	A	1566	1415	36.39
17	A	1553	1403	3.11
18	A	1544	1394	11.03
19	A	1510	1364	11.90
20	A	1483	1340	8.25
21	A	1441	1302	2.35
22	A	1345	1215	20.51
23	A	1289	1165	0.31
24	A	1240	1121	6.51
25	A	1199	1083	91.42
26	A	1176	1062	62.91
27	A	1035	935	0.30
28	A	1016	918	7.12
29	A	997	901	0.08
30	A	968	875	5.00
31	A	861	778	5.57
32	A	517	467	7.01
33	A	443	400	0.59
34	A	378	341	7.75
35	A	314	283	118.57
36	A	276	249	7.90
37	A	253	229	28.65
38	A	227	205	3.42
39	A	124	112	4.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.003	-0.348
C2	-0.788	-0.694	0.238
C3	1.717	-0.780	0.030
C4	0.551	1.469	0.106
O5	-2.012	-0.106	-0.160
H6	0.342	-0.011	-1.432
H7	1.663	-1.812	-0.312
H8	2.600	-0.331	-0.417
H9	1.866	-0.795	1.109
H10	-0.301	2.056	-0.230
H11	0.607	1.542	1.192
H12	1.443	1.941	-0.300
H13	-0.830	-1.721	-0.112
H14	-0.719	-0.722	1.327
H15	-2.139	0.708	0.305

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5362	1.5383	1.5383	2.4703	1.0892	2.1845	2.1789	2.1838	2.1886	2.1831	2.1782	2.1593	2.1672	2.7605
C2	1.5362		2.5155	2.5480	1.4150	2.1293	2.7501	3.4707	2.7952	2.8320	2.8034	3.4943	1.0850	1.0921	1.9484
C3	1.5383	2.5155		2.5352	3.7945	2.1495	1.0881	1.0873	1.0893	3.4908	2.8243	2.7547	2.7188	2.7604	4.1427
C4	1.5383	2.5480	2.5352		3.0200	2.1449	3.4899	2.7776	2.8040	1.0875	1.0902	1.0873	3.4829	2.8121	2.8027
O5	2.4703	1.4150	3.7945	3.0200		2.6777	4.0551	4.6253	4.1380	2.7578	3.3768	4.0178	2.0019	2.0652	0.9461
H6	1.0892	2.1293	2.1495	2.1449	2.6777		2.4989	2.4967	3.0649	2.4762	3.0609	2.5103	2.4579	3.0408	3.1132
H7	2.1845	2.7501	1.0881	3.4899	4.0551	2.4989		1.7559	1.7589	4.3391	3.8246	3.7592	2.5032	3.0901	4.6035
H8	2.1789	3.4707	1.0873	2.7776	4.6253	2.4967	1.7559		1.7560	3.7618	3.1734	2.5523	3.7140	3.7700	4.9057
H9	2.1838	2.7952	1.0893	2.8040	4.1380	3.0649	1.7589	1.7560		3.8231	2.6558	3.1063	3.1005	2.5947	4.3526
H10	2.1886	2.8320	3.4908	1.0875	2.7578	2.4762	4.3391	3.7618	3.8231		1.7637	1.7490	3.8154	3.2123	2.3411
H11	2.1831	2.8034	2.8243	1.0902	3.3768	3.0609	3.8246	3.1734	2.6558	1.7637		1.7563	3.7960	2.6275	3.0039
H12	2.1782	3.4943	2.7547	1.0873	4.0178	2.5103	3.7592	2.5523	3.1063	1.7490	1.7563		4.3135	3.7964	3.8359
H13	2.1593	1.0850	2.7188	3.4829	2.0019	2.4579	2.5032	3.7140	3.1005	3.8154	3.7960	4.3135		1.7547	2.7905
H14	2.1672	1.0921	2.7604	2.8121	2.0652	3.0408	3.0901	3.7700	2.5947	3.2123	2.6275	3.7964	1.7547		2.2604
H15	2.7605	1.9484	4.1427	2.8027	0.9461	3.1132	4.6035	4.9057	4.3526	2.3411	3.0039	3.8359	2.7905	2.2604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.594	C1	C2	H13	109.732
C1	C2	H14	109.938	C1	C3	H7	111.410
C1	C3	H8	111.000	C1	C3	H9	111.283
C1	C4	H10	111.772	C1	C4	H11	111.171
C1	C4	H12	110.944	C2	C1	C3	109.809
C2	C1	C4	111.942	C2	C1	H6	107.164
C2	O5	H15	109.623	C3	C1	C4	110.980
C3	C1	H6	108.582	C4	C1	H6	108.220
O5	C2	H13	105.649	O5	C2	H14	110.262
H7	C3	H8	107.636	H7	C3	H9	107.767
H8	C3	H9	107.563	H10	C4	H11	108.171
H10	C4	H12	107.065	H11	C4	H12	107.518
H13	C2	H14	107.410

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

using model chemistry: HF/CEP-121G*

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	0.042
2	C	-0.092
3	C	-0.555
4	C	-0.588
5	O	-0.662
6	H	0.151
7	H	0.170
8	H	0.172
9	H	0.148
10	H	0.166
11	H	0.149
12	H	0.174
13	H	0.160
14	H	0.124
15	H	0.439

	x	y	z	Total
	1.297	0.751	1.025	1.816
CHELPG
AIM
ESP

	x	y	z
x	7.408	-0.186	-0.010
y	-0.186	7.405	0.049
z	-0.010	0.049	6.637

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G*

States and conformations

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