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	hartrees
Energy at 0K	-232.388371
Energy at 298.15K	-232.399626
Nuclear repulsion energy	191.475711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3366	1.57
2	A	3115	3006	45.23
3	A	3110	3001	17.06
4	A	3109	3000	64.63
5	A	3100	2991	26.68
6	A	3097	2988	2.75
7	A	3061	2953	6.87
8	A	3041	2935	15.73
9	A	3036	2930	23.60
10	A	2979	2875	48.84
11	A	1583	1527	15.58
12	A	1570	1515	6.48
13	A	1562	1507	4.38
14	A	1559	1504	1.53
15	A	1550	1496	1.02
16	A	1467	1415	9.77
17	A	1445	1394	12.83
18	A	1417	1367	6.29
19	A	1410	1361	2.89
20	A	1398	1349	18.16
21	A	1353	1305	0.58
22	A	1279	1234	13.13
23	A	1216	1174	4.65
24	A	1165	1125	7.04
25	A	1117	1078	5.36
26	A	1022	986	63.84
27	A	989	955	7.33
28	A	965	931	10.90
29	A	942	909	15.10
30	A	913	881	9.98
31	A	810	782	7.97
32	A	477	460	4.53
33	A	427	412	4.35
34	A	374	361	35.29
35	A	322	311	51.39
36	A	262	253	2.38
37	A	238	230	54.06
38	A	231	223	9.50
39	A	110	106	10.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.003	-0.362
C2	-0.755	-0.734	0.231
C3	1.758	-0.728	0.037
C4	0.485	1.472	0.106
O5	-2.028	-0.128	-0.154
H6	0.352	-0.013	-1.454
H7	1.744	-1.769	-0.309
H8	2.633	-0.234	-0.399
H9	1.875	-0.729	1.128
H10	-0.439	1.980	-0.195
H11	0.582	1.524	1.199
H12	1.327	2.013	-0.339
H13	-0.794	-1.754	-0.162
H14	-0.637	-0.793	1.326
H15	-2.119	0.717	0.361

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5412	1.5412	1.5423	2.5013	1.0971	2.1884	2.1848	2.1803	2.1788	2.1831	2.1880	2.1688	2.1663	2.7731
C2	1.5412		2.5206	2.5337	1.4610	2.1411	2.7586	3.4823	2.7785	2.7654	2.7969	3.4932	1.0939	1.1030	1.9954
C3	1.5412	2.5206		2.5437	3.8377	2.1699	1.0965	1.0955	1.0974	3.4952	2.7946	2.7999	2.7574	2.7212	4.1501
C4	1.5423	2.5337	2.5437		2.9899	2.1586	3.5023	2.7901	2.7969	1.0959	1.0982	1.0952	3.4807	2.8072	2.7224
O5	2.5013	1.4610	3.8377	2.9899		2.7143	4.1163	4.6684	4.1512	2.6402	3.3717	3.9837	2.0410	2.1368	0.9938
H6	1.0971	2.1411	2.1699	2.1586	2.7143		2.5161	2.5224	3.0813	2.4872	3.0749	2.5097	2.4519	3.0523	3.1517
H7	2.1884	2.7586	1.0965	3.5023	4.1163	2.5161		1.7760	1.7783	4.3400	3.8040	3.8047	2.5424	3.0491	4.6424
H8	2.1848	3.4823	1.0955	2.7901	4.6684	2.5224	1.7760		1.7754	3.7923	3.1393	2.5995	3.7563	3.7398	4.9053
H9	2.1803	2.7785	1.0974	2.7969	4.1512	3.0813	1.7783	1.7754		3.8002	2.5990	3.1570	3.1363	2.5208	4.3159
H10	2.1788	2.7654	3.4952	1.0959	2.6402	2.4872	4.3400	3.7923	3.8002		1.7865	1.7719	3.7511	3.1694	2.1739
H11	2.1831	2.7969	2.7946	1.0982	3.3717	3.0749	3.8040	3.1393	2.5990	1.7865		1.7771	3.8067	2.6218	2.9403
H12	2.1880	3.4932	2.7999	1.0952	3.9837	2.5097	3.8047	2.5995	3.1570	1.7719	1.7771		4.3262	3.8083	3.7469
H13	2.1688	1.0939	2.7574	3.4807	2.0410	2.4519	2.5424	3.7563	3.1363	3.7511	3.8067	4.3262		1.7782	2.8521
H14	2.1663	1.1030	2.7212	2.8072	2.1368	3.0523	3.0491	3.7398	2.5208	3.1694	2.6218	3.8083	1.7782		2.3254
H15	2.7731	1.9954	4.1501	2.7224	0.9938	3.1517	4.6424	4.9053	4.3159	2.1739	2.9403	3.7469	2.8521	2.3254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.816	C1	C2	H13	109.607
C1	C2	H14	108.893	C1	C3	H7	111.005
C1	C3	H8	110.781	C1	C3	H9	110.312
C1	C4	H10	110.205	C1	C4	H11	110.404
C1	C4	H12	110.970	C2	C1	C3	109.716
C2	C1	C4	110.508	C2	C1	H6	107.295
C2	O5	H15	107.218	C3	C1	C4	111.163
C3	C1	H6	109.510	C4	C1	H6	108.558
O5	C2	H13	105.133	O5	C2	H14	112.141
H7	C3	H8	108.232	H7	C3	H9	108.297
H8	C3	H9	108.116	H10	C4	H11	109.024
H10	C4	H12	107.937	H11	C4	H12	108.227
H13	C2	H14	108.081

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

using model chemistry: B3LYP/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
1	C	-0.275
2	C	-0.109
3	C	-0.539
4	C	-0.543
5	O	-0.549
6	H	0.203
7	H	0.187
8	H	0.191
9	H	0.183
10	H	0.177
11	H	0.179
12	H	0.194
13	H	0.203
14	H	0.161
15	H	0.335

	x	y	z	Total
	1.217	0.729	1.029	1.753
CHELPG
AIM
ESP

	x	y	z
x	6.873	-0.271	0.006
y	-0.271	6.817	0.136
z	0.006	0.136	5.873

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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