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	hartrees
Energy at 0K	-233.699803
Energy at 298.15K	-233.710930
Nuclear repulsion energy	192.030522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3710	21.97
2	A	3101	3009	43.45
3	A	3096	3004	40.16
4	A	3091	2999	54.94
5	A	3083	2992	15.78
6	A	3083	2992	23.85
7	A	3030	2940	30.10
8	A	3022	2933	14.94
9	A	3016	2927	28.48
10	A	2979	2891	44.57
11	A	1491	1447	13.71
12	A	1481	1437	3.12
13	A	1481	1437	2.35
14	A	1471	1427	3.58
15	A	1462	1418	0.61
16	A	1413	1371	25.44
17	A	1395	1353	4.68
18	A	1385	1344	10.40
19	A	1368	1328	2.21
20	A	1349	1309	4.93
21	A	1308	1269	0.20
22	A	1232	1195	14.48
23	A	1185	1150	0.45
24	A	1148	1114	2.50
25	A	1107	1074	12.69
26	A	1057	1025	115.70
27	A	962	934	0.22
28	A	941	913	6.83
29	A	919	891	0.13
30	A	894	867	5.70
31	A	813	789	5.74
32	A	487	472	4.24
33	A	420	407	0.85
34	A	358	347	0.83
35	A	273	265	50.52
36	A	251	243	30.56
37	A	237	230	39.70
38	A	212	206	0.86
39	A	117	113	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.005	-0.342
C2	-0.786	-0.683	0.254
C3	1.713	-0.788	0.018
C4	0.563	1.467	0.108
O5	-2.029	-0.113	-0.164
H6	0.327	-0.011	-1.437
H7	1.649	-1.828	-0.334
H8	2.605	-0.335	-0.436
H9	1.870	-0.810	1.108
H10	-0.314	2.058	-0.193
H11	0.664	1.534	1.203
H12	1.444	1.948	-0.338
H13	-0.826	-1.729	-0.079
H14	-0.714	-0.688	1.358
H15	-2.116	0.766	0.223

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5342	1.5346	1.5340	2.4874	1.1019	2.1903	2.1841	2.1870	2.1955	2.1846	2.1834	2.1683	2.1732	2.7354
C2	1.5342		2.5121	2.5418	1.4299	2.1327	2.7541	3.4777	2.7923	2.8169	2.8140	3.4995	1.0984	1.1058	1.9674
C3	1.5346	2.5121		2.5330	3.8066	2.1547	1.0994	1.0988	1.1010	3.5005	2.8102	2.7729	2.7099	2.7746	4.1379
C4	1.5340	2.5418	2.5330		3.0472	2.1510	3.4971	2.7771	2.8092	1.0996	1.1016	1.0989	3.4894	2.7989	2.7719
O5	2.4874	1.4299	3.8066	3.0472		2.6794	4.0616	4.6470	4.1596	2.7666	3.4401	4.0421	2.0157	2.0908	0.9640
H6	1.1019	2.1327	2.1547	2.1510	2.6794		2.5032	2.5093	3.0814	2.4974	3.0775	2.5089	2.4745	3.0579	3.0541
H7	2.1903	2.7541	1.0994	3.4971	4.0616	2.5032		1.7757	1.7783	4.3556	3.8255	3.7819	2.4907	3.1223	4.6062
H8	2.1841	3.4777	1.0988	2.7771	4.6470	2.5093	1.7757		1.7747	3.7820	3.1537	2.5635	3.7209	3.7897	4.8926
H9	2.1870	2.7923	1.1010	2.8092	4.1596	3.0814	1.7783	1.7747		3.8324	2.6378	3.1437	3.0860	2.5995	4.3770
H10	2.1955	2.8169	3.5005	1.0996	2.7666	2.4974	4.3556	3.7820	3.8324		1.7837	1.7670	3.8228	3.1787	2.2567
H11	2.1846	2.8140	2.8102	1.1016	3.4401	3.0775	3.8255	3.1537	2.6378	1.7837		1.7762	3.8097	2.6195	3.0470
H12	2.1834	3.4995	2.7729	1.0989	4.0421	2.5089	3.7819	2.5635	3.1437	1.7670	1.7762		4.3293	3.8058	3.7934
H13	2.1683	1.0984	2.7099	3.4894	2.0157	2.4745	2.4907	3.7209	3.0860	3.8228	3.8097	4.3293		1.7780	2.8245
H14	2.1732	1.1058	2.7746	2.7989	2.0908	3.0579	3.1223	3.7897	2.5995	3.1787	2.6195	3.8058	1.7780		2.3162
H15	2.7354	1.9674	4.1379	2.7719	0.9640	3.0541	4.6062	4.8926	4.3770	2.2567	3.0470	3.7934	2.8245	2.3162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.059	C1	C2	H13	109.797
C1	C2	H14	109.743	C1	C3	H7	111.443
C1	C3	H8	110.989	C1	C3	H9	111.083
C1	C4	H10	111.902	C1	C4	H11	110.902
C1	C4	H12	110.971	C2	C1	C3	109.891
C2	C1	C4	111.881	C2	C1	H6	106.852
C2	O5	H15	108.981	C3	C1	C4	111.271
C3	C1	H6	108.511	C4	C1	H6	108.265
O5	C2	H13	104.981	O5	C2	H14	110.437
H7	C3	H8	107.759	H7	C3	H9	107.832
H8	C3	H9	107.563	H10	C4	H11	108.258
H10	C4	H12	106.975	H11	C4	H12	107.642
H13	C2	H14	107.541

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-0.354
2	C	1.439
3	C	1.173
4	C	1.203
5	O	-0.466
6	H	-0.553
7	H	-0.305
8	H	-0.309
9	H	-0.208
10	H	-0.350
11	H	-0.209
12	H	-0.307
13	H	-0.473
14	H	-0.375
15	H	0.094

	x	y	z	Total
	1.321	0.724	0.745	1.680
CHELPG
AIM
ESP

	x	y	z
x	9.312	-0.196	0.020
y	-0.196	8.943	-0.032
z	0.020	-0.032	7.830

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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