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	hartrees
Energy at 0K	-233.400879
Energy at 298.15K	-233.412134
Nuclear repulsion energy	193.335339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3630	14.82
2	A	3147	2992	40.73
3	A	3143	2989	18.08
4	A	3135	2981	53.75
5	A	3128	2974	25.92
6	A	3117	2964	29.11
7	A	3064	2914	30.48
8	A	3060	2910	11.93
9	A	3053	2903	24.94
10	A	2995	2848	55.65
11	A	1545	1469	13.93
12	A	1533	1458	5.74
13	A	1528	1453	0.26
14	A	1521	1446	5.50
15	A	1514	1440	0.65
16	A	1450	1379	26.49
17	A	1435	1365	8.40
18	A	1429	1359	20.73
19	A	1411	1342	3.04
20	A	1385	1317	3.45
21	A	1339	1273	1.12
22	A	1264	1202	13.44
23	A	1214	1154	0.72
24	A	1177	1119	1.14
25	A	1137	1081	0.32
26	A	1113	1058	130.57
27	A	984	936	0.13
28	A	964	917	5.51
29	A	938	892	0.76
30	A	910	866	8.91
31	A	833	792	7.06
32	A	496	472	8.14
33	A	421	401	3.46
34	A	362	344	20.62
35	A	319	304	95.73
36	A	265	252	4.60
37	A	250	238	22.74
38	A	225	214	0.76
39	A	123	117	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.004	-0.349
C2	-0.776	-0.701	0.229
C3	1.717	-0.757	0.031
C4	0.521	1.459	0.105
O5	-2.004	-0.116	-0.151
H6	0.342	-0.011	-1.442
H7	1.679	-1.797	-0.312
H8	2.606	-0.292	-0.409
H9	1.857	-0.770	1.120
H10	-0.361	2.026	-0.217
H11	0.595	1.528	1.199
H12	1.398	1.963	-0.316
H13	-0.814	-1.733	-0.138
H14	-0.681	-0.753	1.329
H15	-2.068	0.739	0.294

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5284	1.5256	1.5260	2.4655	1.0992	2.1804	2.1764	2.1755	2.1826	2.1766	2.1768	2.1588	2.1605	2.7012
C2	1.5284		2.5019	2.5231	1.4125	2.1264	2.7428	3.4661	2.7803	2.7943	2.7906	3.4819	1.0956	1.1047	1.9359
C3	1.5256	2.5019		2.5193	3.7806	2.1494	1.0963	1.0954	1.0977	3.4817	2.8003	2.7609	2.7186	2.7273	4.0786
C4	1.5260	2.5231	2.5193		2.9869	2.1415	3.4812	2.7706	2.7901	1.0964	1.0986	1.0954	3.4687	2.7996	2.6940
O5	2.4655	1.4125	3.7806	2.9869		2.6801	4.0522	4.6206	4.1169	2.7000	3.3579	3.9901	2.0077	2.0842	0.9654
H6	1.0992	2.1264	2.1494	2.1415	2.6801		2.5013	2.5044	3.0719	2.4783	3.0669	2.5059	2.4506	3.0458	3.0633
H7	2.1804	2.7428	1.0963	3.4812	4.0522	2.5013		1.7704	1.7714	4.3341	3.8097	3.7711	2.5005	3.0589	4.5652
H8	2.1764	3.4661	1.0954	2.7706	4.6206	2.5044	1.7704		1.7687	3.7694	3.1528	2.5602	3.7214	3.7470	4.8376
H9	2.1755	2.7803	1.0977	2.7901	4.1169	3.0719	1.7714	1.7687		3.8106	2.6227	3.1219	3.1053	2.5469	4.2853
H10	2.1826	2.7943	3.4817	1.0964	2.7000	2.4783	4.3341	3.7694	3.8106		1.7791	1.7623	3.7867	3.1957	2.1980
H11	2.1766	2.7906	2.8003	1.0986	3.3579	3.0669	3.8097	3.1528	2.6227	1.7791		1.7691	3.7951	2.6167	2.9209
H12	2.1768	3.4819	2.7609	1.0954	3.9901	2.5059	3.7711	2.5602	3.1219	1.7623	1.7691		4.3114	3.7957	3.7258
H13	2.1588	1.0956	2.7186	3.4687	2.0077	2.4506	2.5005	3.7214	3.1053	3.7867	3.7951	4.3114		1.7686	2.8050
H14	2.1605	1.1047	2.7273	2.7996	2.0842	3.0458	3.0589	3.7470	2.5469	3.1957	2.6167	3.7957	1.7686		2.2847
H15	2.7012	1.9359	4.0786	2.6940	0.9654	3.0633	4.5652	4.8376	4.2853	2.1980	2.9209	3.7258	2.8050	2.2847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.873	C1	C2	H13	109.619
C1	C2	H14	109.218	C1	C3	H7	111.482
C1	C3	H8	111.214	C1	C3	H9	111.005
C1	C4	H10	111.618	C1	C4	H11	111.002
C1	C4	H12	111.211	C2	C1	C3	110.018
C2	C1	C4	111.390	C2	C1	H6	106.910
C2	O5	H15	107.506	C3	C1	C4	111.292
C3	C1	H6	108.860	C4	C1	H6	108.224
O5	C2	H13	105.663	O5	C2	H14	111.199
H7	C3	H8	107.764	H7	C3	H9	107.683
H8	C3	H9	107.509	H10	C4	H11	108.299
H10	C4	H12	107.035	H11	C4	H12	107.483
H13	C2	H14	106.993

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

using model chemistry: HSEh1PBE/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	-0.142
2	C	-0.071
3	C	-0.518
4	C	-0.529
5	O	-0.629
6	H	0.170
7	H	0.171
8	H	0.172
9	H	0.164
10	H	0.162
11	H	0.162
12	H	0.177
13	H	0.169
14	H	0.135
15	H	0.407

	x	y	z	Total
	1.179	0.794	0.843	1.652
CHELPG
AIM
ESP

	x	y	z
x	7.270	-0.178	0.001
y	-0.178	7.207	0.066
z	0.001	0.066	6.301

<r²>	144.182
(<r²>)^1/2	12.008

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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