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	hartrees
Energy at 0K	-233.476739
Energy at 298.15K	-233.487810
Nuclear repulsion energy	189.476877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3472	3446	4.39
2	A	3039	3016	61.34
3	A	3038	3015	65.26
4	A	3032	3009	7.99
5	A	3025	3002	48.31
6	A	3020	2997	25.58
7	A	2960	2938	36.97
8	A	2954	2932	25.61
9	A	2951	2929	22.47
10	A	2904	2882	51.89
11	A	1520	1509	12.39
12	A	1512	1501	4.60
13	A	1504	1492	2.81
14	A	1501	1489	1.86
15	A	1494	1483	0.78
16	A	1426	1416	6.90
17	A	1406	1395	6.10
18	A	1379	1369	10.81
19	A	1364	1353	5.94
20	A	1343	1333	9.75
21	A	1313	1303	0.66
22	A	1228	1218	11.59
23	A	1180	1171	3.34
24	A	1132	1123	7.48
25	A	1082	1074	10.61
26	A	970	963	25.49
27	A	952	944	23.64
28	A	933	926	19.26
29	A	908	901	38.54
30	A	887	880	3.38
31	A	788	782	8.89
32	A	467	463	6.65
33	A	418	415	2.78
34	A	352	350	10.91
35	A	301	298	126.00
36	A	254	252	0.68
37	A	240	238	26.59
38	A	215	213	0.05
39	A	114	113	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.460	0.004	-0.345
C2	-0.777	-0.711	0.257
C3	1.754	-0.775	0.019
C4	0.545	1.486	0.109
O5	-2.064	-0.120	-0.167
H6	0.335	-0.014	-1.446
H7	1.706	-1.821	-0.333
H8	2.640	-0.304	-0.440
H9	1.912	-0.793	1.113
H10	-0.358	2.049	-0.187
H11	0.657	1.558	1.208
H12	1.412	1.991	-0.350
H13	-0.828	-1.751	-0.102
H14	-0.699	-0.733	1.365
H15	-2.159	0.768	0.263

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5512	1.5531	1.5525	2.5332	1.1075	2.2092	2.2029	2.2067	2.2083	2.2061	2.2037	2.1906	2.1937	2.7956
C2	1.5512		2.5431	2.5688	1.4773	2.1504	2.7831	3.5111	2.8237	2.8268	2.8482	3.5307	1.1010	1.1109	2.0241
C3	1.5531	2.5431		2.5651	3.8773	2.1763	1.1043	1.1035	1.1059	3.5319	2.8390	2.8118	2.7628	2.7983	4.2131
C4	1.5525	2.5688	2.5651		3.0760	2.1702	3.5321	2.8088	2.8402	1.1045	1.1065	1.1034	3.5224	2.8369	2.8025
O5	2.5332	1.4773	3.8773	3.0760		2.7207	4.1385	4.7147	4.2303	2.7597	3.4796	4.0708	2.0466	2.1404	0.9910
H6	1.1075	2.1504	2.1763	2.1702	2.7207		2.5263	2.5309	3.1050	2.5137	3.1007	2.5256	2.4856	3.0801	3.1228
H7	2.2092	2.7831	1.1043	3.5321	4.1385	2.5263		1.7847	1.7865	4.3878	3.8589	3.8235	2.5456	3.1387	4.6898
H8	2.2029	3.5111	1.1035	2.8088	4.7147	2.5309	1.7847		1.7832	3.8186	3.1797	2.6043	3.7730	3.8196	4.9670
H9	2.2067	2.8237	1.1059	2.8402	4.2303	3.1050	1.7865	1.7832		3.8619	2.6664	3.1846	3.1472	2.6242	4.4423
H10	2.2083	2.8268	3.5319	1.1045	2.7597	2.5137	4.3878	3.8186	3.8619		1.7929	1.7780	3.8296	3.2033	2.2559
H11	2.2061	2.8482	2.8390	1.1065	3.4796	3.1007	3.8589	3.1797	2.6664	1.7929		1.7844	3.8563	2.6671	3.0741
H12	2.2037	3.5307	2.8118	1.1034	4.0708	2.5256	3.8235	2.6043	3.1846	1.7780	1.7844		4.3686	3.8496	3.8244
H13	2.1906	1.1010	2.7628	3.5224	2.0466	2.4856	2.5456	3.7730	3.1472	3.8296	3.8563	4.3686		1.7901	2.8719
H14	2.1937	1.1109	2.7983	2.8369	2.1404	3.0801	3.1387	3.8196	2.6242	3.2033	2.6671	3.8496	1.7901		2.3660
H15	2.7956	2.0241	4.2131	2.8025	0.9910	3.1228	4.6898	4.9670	4.4423	2.2559	3.0741	3.8244	2.8719	2.3660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.513	C1	C2	H13	110.218
C1	C2	H14	109.883	C1	C3	H7	111.350
C1	C3	H8	110.908	C1	C3	H9	111.062
C1	C4	H10	111.310	C1	C4	H11	111.020
C1	C4	H12	111.009	C2	C1	C3	110.013
C2	C1	C4	111.717	C2	C1	H6	106.774
C2	O5	H15	108.566	C3	C1	C4	111.372
C3	C1	H6	108.612	C4	C1	H6	108.181
O5	C2	H13	104.126	O5	C2	H14	110.787
H7	C3	H8	107.869	H7	C3	H9	107.855
H8	C3	H9	107.636	H10	C4	H11	108.367
H10	C4	H12	107.275	H11	C4	H12	107.697
H13	C2	H14	108.055

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

using model chemistry: BLYP/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	-0.052
2	C	-0.024
3	C	-0.371
4	C	-0.377
5	O	-0.563
6	H	0.117
7	H	0.119
8	H	0.121
9	H	0.116
10	H	0.109
11	H	0.114
12	H	0.124
13	H	0.133
14	H	0.099
15	H	0.336

	x	y	z	Total
	1.430	0.846	0.994	1.936
CHELPG
AIM
ESP

	x	y	z
x	7.595	-0.269	0.039
y	-0.269	7.404	0.105
z	0.039	0.105	6.345

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-31G

States and conformations

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