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	hartrees
Energy at 0K	-233.719896
Energy at 298.15K	-233.731120
Nuclear repulsion energy	192.539878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3668	9.93
2	A	3092	2987	65.51
3	A	3089	2985	37.81
4	A	3086	2982	73.29
5	A	3078	2974	34.82
6	A	3075	2972	10.55
7	A	3025	2923	43.31
8	A	3019	2917	16.24
9	A	3014	2913	22.28
10	A	2968	2868	54.27
11	A	1537	1485	15.67
12	A	1523	1472	6.68
13	A	1517	1466	1.39
14	A	1512	1461	3.91
15	A	1505	1454	1.20
16	A	1442	1393	22.09
17	A	1424	1376	12.05
18	A	1417	1369	15.39
19	A	1400	1352	2.12
20	A	1379	1333	5.91
21	A	1334	1289	0.18
22	A	1255	1213	17.80
23	A	1200	1159	1.41
24	A	1159	1120	4.99
25	A	1118	1081	13.74
26	A	1066	1030	115.25
27	A	972	939	0.54
28	A	948	916	7.36
29	A	935	904	0.18
30	A	906	875	7.38
31	A	813	786	6.68
32	A	489	472	7.69
33	A	424	410	2.06
34	A	360	348	14.77
35	A	313	302	112.29
36	A	263	254	3.98
37	A	245	236	21.34
38	A	220	213	0.85
39	A	119	115	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.004	-0.345
C2	-0.778	-0.705	0.232
C3	1.728	-0.762	0.031
C4	0.526	1.468	0.104
O5	-2.014	-0.115	-0.157
H6	0.345	-0.012	-1.437
H7	1.687	-1.801	-0.308
H8	2.613	-0.303	-0.417
H9	1.880	-0.774	1.116
H10	-0.347	2.035	-0.229
H11	0.589	1.546	1.196
H12	1.406	1.968	-0.310
H13	-0.821	-1.733	-0.137
H14	-0.697	-0.755	1.329
H15	-2.120	0.715	0.320

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5343	1.5328	1.5327	2.4786	1.0974	2.1862	2.1820	2.1846	2.1871	2.1844	2.1824	2.1646	2.1688	2.7522
C2	1.5343		2.5146	2.5374	1.4239	2.1276	2.7516	3.4763	2.8021	2.8121	2.8050	3.4939	1.0929	1.1015	1.9557
C3	1.5328	2.5146		2.5335	3.8023	2.1512	1.0943	1.0934	1.0956	3.4925	2.8248	2.7692	2.7325	2.7503	4.1314
C4	1.5327	2.5374	2.5335		3.0044	2.1441	3.4932	2.7865	2.8074	1.0937	1.0966	1.0934	3.4808	2.8173	2.7595
O5	2.4786	1.4239	3.8023	3.0044		2.6866	4.0705	4.6389	4.1496	2.7215	3.3714	4.0072	2.0110	2.0863	0.9629
H6	1.0974	2.1276	2.1512	2.1441	2.6866		2.5047	2.5035	3.0746	2.4766	3.0693	2.5127	2.4514	3.0477	3.1136
H7	2.1862	2.7516	1.0943	3.4932	4.0705	2.5047		1.7642	1.7668	4.3434	3.8306	3.7791	2.5147	3.0758	4.6065
H8	2.1820	3.4763	1.0934	2.7865	4.6389	2.5035	1.7642		1.7640	3.7778	3.1815	2.5742	3.7302	3.7700	4.8974
H9	2.1846	2.8021	1.0956	2.8074	4.1496	3.0746	1.7668	1.7640		3.8291	2.6563	3.1266	3.1278	2.5857	4.3414
H10	2.1871	2.8121	3.4925	1.0937	2.7215	2.4766	4.3434	3.7778	3.8291		1.7736	1.7567	3.7990	3.2147	2.2772
H11	2.1844	2.8050	2.8248	1.0966	3.3714	3.0693	3.8306	3.1815	2.6563	1.7736		1.7645	3.8103	2.6396	2.9658
H12	2.1824	3.4939	2.7692	1.0934	4.0072	2.5127	3.7791	2.5742	3.1266	1.7567	1.7645		4.3222	3.8108	3.7944
H13	2.1646	1.0929	2.7325	3.4808	2.0110	2.4514	2.5147	3.7302	3.1278	3.7990	3.8103	4.3222		1.7668	2.8089
H14	2.1688	1.1015	2.7503	2.8173	2.0863	3.0477	3.0758	3.7700	2.5857	3.2147	2.6396	3.8108	1.7668		2.2810
H15	2.7522	1.9557	4.1314	2.7595	0.9629	3.1136	4.6065	4.8974	4.3414	2.2772	2.9658	3.7944	2.8089	2.2810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.778	C1	C2	H13	109.814
C1	C2	H14	109.646	C1	C3	H7	111.559
C1	C3	H8	111.277	C1	C3	H9	111.347
C1	C4	H10	111.666	C1	C4	H11	111.277
C1	C4	H12	111.313	C2	C1	C3	110.139
C2	C1	C4	111.649	C2	C1	H6	106.707
C2	O5	H15	108.500	C3	C1	C4	111.471
C3	C1	H6	108.619	C4	C1	H6	108.072
O5	C2	H13	105.317	O5	C2	H14	110.759
H7	C3	H8	107.495	H7	C3	H9	107.565
H8	C3	H9	107.382	H10	C4	H11	108.134
H10	C4	H12	106.870	H11	C4	H12	107.359
H13	C2	H14	107.253

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

using model chemistry: B3LYP/6-311G*

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	-0.217
2	C	-0.173
3	C	-0.614
4	C	-0.637
5	O	-0.553
6	H	0.201
7	H	0.209
8	H	0.211
9	H	0.199
10	H	0.200
11	H	0.198
12	H	0.215
13	H	0.207
14	H	0.175
15	H	0.379

	x	y	z	Total
	1.138	0.754	0.931	1.653
CHELPG
AIM
ESP

	x	y	z
x	7.871	-0.220	-0.031
y	-0.220	7.818	0.039
z	-0.031	0.039	6.811

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311G*

States and conformations

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