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	hartrees
Energy at 0K	-43.362778
Energy at 298.15K	-43.374171
Nuclear repulsion energy	111.456298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4091	3687	21.50
2	A	3324	2997	85.74
3	A	3283	2960	162.47
4	A	3278	2955	137.30
5	A	3275	2952	40.60
6	A	3265	2943	29.08
7	A	3234	2916	11.04
8	A	3214	2897	81.75
9	A	3195	2880	28.63
10	A	3190	2875	68.50
11	A	1650	1487	17.69
12	A	1645	1483	0.59
13	A	1640	1479	7.35
14	A	1632	1471	5.09
15	A	1625	1465	1.16
16	A	1569	1414	12.30
17	A	1554	1400	5.00
18	A	1544	1392	17.96
19	A	1509	1360	1.07
20	A	1463	1319	13.00
21	A	1451	1308	2.59
22	A	1344	1211	16.68
23	A	1310	1180	1.38
24	A	1252	1129	6.88
25	A	1183	1066	49.84
26	A	1136	1024	106.68
27	A	1057	953	1.01
28	A	1031	929	19.71
29	A	1015	915	3.59
30	A	978	882	8.32
31	A	869	783	8.83
32	A	513	462	6.34
33	A	448	403	0.65
34	A	378	341	4.22
35	A	277	250	39.12
36	A	270	243	49.07
37	A	238	214	101.32
38	A	228	205	40.35
39	A	119	107	8.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.004	-0.351
C2	-0.780	-0.697	0.257
C3	1.729	-0.784	0.022
C4	0.561	1.476	0.110
O5	-2.033	-0.110	-0.169
H6	0.331	-0.012	-1.434
H7	1.674	-1.818	-0.323
H8	2.611	-0.330	-0.430
H9	1.881	-0.798	1.103
H10	-0.302	2.064	-0.206
H11	0.641	1.540	1.198
H12	1.447	1.949	-0.315
H13	-0.831	-1.727	-0.080
H14	-0.720	-0.697	1.348
H15	-2.240	0.714	0.268

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5419	1.5469	1.5466	2.4939	1.0901	2.1942	2.1865	2.1918	2.1984	2.1903	2.1849	2.1711	2.1795	2.8518
C2	1.5419		2.5216	2.5578	1.4482	2.1365	2.7591	3.4791	2.7943	2.8406	2.8126	3.5050	1.0847	1.0928	2.0310
C3	1.5469	2.5216		2.5461	3.8271	2.1611	1.0911	1.0900	1.0926	3.5058	2.8238	2.7680	2.7298	2.7864	4.2500
C4	1.5466	2.5578	2.5461		3.0533	2.1572	3.5040	2.7851	2.8115	1.0907	1.0933	1.0902	3.4975	2.8097	2.9071
O5	2.4939	1.4482	3.8271	3.0533		2.6835	4.0844	4.6566	4.1733	2.7798	3.4270	4.0459	2.0172	2.0910	0.9556
H6	1.0901	2.1365	2.1611	2.1572	2.6835		2.5096	2.5110	3.0759	2.4942	3.0722	2.5185	2.4750	3.0522	3.1684
H7	2.1942	2.7591	1.0911	3.5040	4.0844	2.5096		1.7619	1.7656	4.3575	3.8289	3.7735	2.5178	3.1270	4.6990
H8	2.1865	3.4791	1.0900	2.7851	4.6566	2.5110	1.7619		1.7621	3.7769	3.1675	2.5613	3.7308	3.7935	5.0111
H9	2.1918	2.7943	1.0926	2.8115	4.1733	3.0759	1.7656	1.7621		3.8308	2.6492	3.1220	3.1010	2.6143	4.4691
H10	2.1984	2.8406	3.5058	1.0907	2.7798	2.4942	4.3575	3.7769	3.8308		1.7707	1.7555	3.8301	3.1961	2.4096
H11	2.1903	2.8126	2.8238	1.0933	3.4270	3.0722	3.8289	3.1675	2.6492	1.7707		1.7624	3.8045	2.6227	3.1383
H12	2.1849	3.5050	2.7680	1.0902	4.0459	2.5185	3.7735	2.5613	3.1220	1.7555	1.7624		4.3304	3.8023	3.9316
H13	2.1711	1.0847	2.7298	3.4975	2.0172	2.4750	2.5178	3.7308	3.1010	3.8301	3.8045	4.3304		1.7642	2.8403
H14	2.1795	1.0928	2.7864	2.8097	2.0910	3.0522	3.1270	3.7935	2.6143	3.1961	2.6227	3.8023	1.7642		2.3389
H15	2.8518	2.0310	4.2500	2.9071	0.9556	3.1684	4.6990	5.0111	4.4691	2.4096	3.1383	3.9316	2.8403	2.3389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.996	C1	C2	H13	110.283
C1	C2	H14	110.468	C1	C3	H7	111.387
C1	C3	H8	110.838	C1	C3	H9	111.106
C1	C4	H10	111.774	C1	C4	H11	110.973
C1	C4	H12	110.722	C2	C1	C3	109.443
C2	C1	C4	111.822	C2	C1	H6	107.288
C2	O5	H15	113.739	C3	C1	C4	110.783
C3	C1	H6	108.837	C4	C1	H6	108.558
O5	C2	H13	104.659	O5	C2	H14	109.963
H7	C3	H8	107.765	H7	C3	H9	107.913
H8	C3	H9	107.671	H10	C4	H11	108.348
H10	C4	H12	107.210	H11	C4	H12	107.639
H13	C2	H14	108.229

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

using model chemistry: HF/CEP-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	0.145
2	C	-0.114
3	C	-0.397
4	C	-0.404
5	O	-0.576
6	H	0.098
7	H	0.119
8	H	0.124
9	H	0.088
10	H	0.117
11	H	0.088
12	H	0.126
13	H	0.140
14	H	0.085
15	H	0.362

	x	y	z	Total
	1.682	0.860	1.357	2.326
CHELPG
AIM
ESP

	x	y	z
x	6.746	-0.331	0.068
y	-0.331	6.656	0.106
z	0.068	0.106	5.747

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-31G

States and conformations

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