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	hartrees
Energy at 0K	-44.607239
Energy at 298.15K	-44.618328
Nuclear repulsion energy	111.320624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3670	9.54
2	A	3080	2985	79.36
3	A	3077	2983	84.59
4	A	3073	2979	44.36
5	A	3066	2972	31.75
6	A	3063	2969	25.15
7	A	3011	2919	35.68
8	A	3005	2914	18.00
9	A	2998	2906	37.92
10	A	2961	2870	57.86
11	A	1527	1481	13.39
12	A	1515	1469	5.37
13	A	1509	1463	0.56
14	A	1505	1459	4.10
15	A	1497	1451	1.12
16	A	1433	1389	22.49
17	A	1416	1372	12.99
18	A	1410	1367	13.93
19	A	1385	1343	3.06
20	A	1361	1319	5.76
21	A	1319	1279	0.77
22	A	1237	1199	17.53
23	A	1186	1149	0.89
24	A	1145	1110	5.80
25	A	1103	1069	14.58
26	A	1053	1021	116.20
27	A	958	929	0.37
28	A	936	907	7.65
29	A	921	893	0.20
30	A	894	866	5.81
31	A	802	777	6.05
32	A	478	463	7.19
33	A	412	400	1.14
34	A	350	340	7.10
35	A	294	285	113.20
36	A	256	248	1.65
37	A	235	228	20.00
38	A	212	206	1.81
39	A	111	107	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.455	0.004	-0.351
C2	-0.786	-0.704	0.239
C3	1.734	-0.777	0.029
C4	0.544	1.478	0.106
O5	-2.037	-0.113	-0.157
H6	0.346	-0.011	-1.446
H7	1.685	-1.820	-0.314
H8	2.624	-0.320	-0.422
H9	1.884	-0.791	1.118
H10	-0.324	2.062	-0.228
H11	0.606	1.551	1.203
H12	1.437	1.966	-0.307
H13	-0.829	-1.739	-0.122
H14	-0.705	-0.740	1.341
H15	-2.114	0.744	0.291

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5455	1.5457	1.5454	2.5025	1.1009	2.2001	2.1943	2.1982	2.2035	2.1973	2.1940	2.1775	2.1818	2.7489
C2	1.5455		2.5290	2.5587	1.4397	2.1443	2.7664	3.4943	2.8124	2.8428	2.8194	3.5164	1.0972	1.1054	1.9652
C3	1.5457	2.5290		2.5505	3.8334	2.1655	1.0987	1.0979	1.0999	3.5155	2.8408	2.7792	2.7416	2.7696	4.1452
C4	1.5454	2.5587	2.5505		3.0436	2.1600	3.5144	2.7992	2.8222	1.0984	1.1008	1.0979	3.5055	2.8287	2.7637
O5	2.5025	1.4397	3.8334	3.0436		2.7109	4.0977	4.6734	4.1790	2.7695	3.4060	4.0512	2.0264	2.0999	0.9696
H6	1.1009	2.1443	2.1655	2.1600	2.7109		2.5192	2.5173	3.0906	2.4956	3.0861	2.5292	2.4738	3.0660	3.1038
H7	2.2001	2.7664	1.0987	3.5144	4.0977	2.5192		1.7732	1.7751	4.3713	3.8505	3.7936	2.5224	3.1012	4.6222
H8	2.1943	3.4943	1.0979	2.7992	4.6734	2.5173	1.7732		1.7723	3.7947	3.1959	2.5780	3.7457	3.7905	4.9077
H9	2.1982	2.8124	1.0999	2.8222	4.1790	3.0906	1.7751	1.7723		3.8502	2.6690	3.1348	3.1307	2.5997	4.3613
H10	2.2035	2.8428	3.5155	1.0984	2.7695	2.4956	4.3713	3.7947	3.8502		1.7812	1.7651	3.8361	3.2332	2.2827
H11	2.1973	2.8194	2.8408	1.1008	3.4060	3.0861	3.8505	3.1959	2.6690	1.7812		1.7727	3.8260	2.6423	2.9794
H12	2.1940	3.5164	2.7792	1.0979	4.0512	2.5292	3.7936	2.5780	3.1348	1.7651	1.7727		4.3470	3.8237	3.8022
H13	2.1775	1.0972	2.7416	3.5055	2.0264	2.4738	2.5224	3.7457	3.1307	3.8361	3.8260	4.3470		1.7761	2.8259
H14	2.1818	1.1054	2.7696	2.8287	2.0999	3.0660	3.1012	3.7905	2.5997	3.2332	2.6423	3.8237	1.7761		2.2988
H15	2.7489	1.9652	4.1452	2.7637	0.9696	3.1038	4.6222	4.9077	4.3613	2.2827	2.9794	3.8022	2.8259	2.2988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.879	C1	C2	H13	109.807
C1	C2	H14	109.669	C1	C3	H7	111.483
C1	C3	H8	111.072	C1	C3	H9	111.264
C1	C4	H10	111.799	C1	C4	H11	111.160
C1	C4	H12	111.072	C2	C1	C3	109.798
C2	C1	C4	111.752	C2	C1	H6	107.050
C2	O5	H15	107.713	C3	C1	C4	111.199
C3	C1	H6	108.644	C4	C1	H6	108.248
O5	C2	H13	105.227	O5	C2	H14	110.508
H7	C3	H8	107.656	H7	C3	H9	107.685
H8	C3	H9	107.491	H10	C4	H11	108.176
H10	C4	H12	106.963	H11	C4	H12	107.462
H13	C2	H14	107.487

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

using model chemistry: B3LYP/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	0.088
2	C	-0.186
3	C	-0.567
4	C	-0.601
5	O	-0.538
6	H	0.150
7	H	0.168
8	H	0.169
9	H	0.151
10	H	0.158
11	H	0.153
12	H	0.173
13	H	0.160
14	H	0.123
15	H	0.398

	x	y	z	Total
	1.276	0.767	0.867	1.723
CHELPG
AIM
ESP

	x	y	z
x	8.290	-0.209	-0.013
y	-0.209	8.206	0.036
z	-0.013	0.036	7.187

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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