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	hartrees
Energy at 0K	-271.390014
Energy at 298.15K	-271.400801
HF Energy	-271.390014
Nuclear repulsion energy	239.150972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3039	15.62
2	A	3165	3027	23.08
3	A	3158	3021	34.09
4	A	3149	3012	36.25
5	A	3093	2959	19.62
6	A	3079	2945	14.99
7	A	3064	2931	24.56
8	A	3046	2914	34.76
9	A	2999	2869	25.24
10	A	2963	2835	96.33
11	A	1759	1682	133.40
12	A	1554	1486	6.17
13	A	1547	1479	15.02
14	A	1542	1475	8.37
15	A	1537	1470	10.49
16	A	1529	1463	1.15
17	A	1466	1402	10.33
18	A	1460	1396	14.24
19	A	1446	1383	0.01
20	A	1407	1346	4.53
21	A	1374	1314	1.61
22	A	1339	1281	3.42
23	A	1308	1251	0.78
24	A	1228	1175	1.98
25	A	1196	1144	3.49
26	A	1152	1102	2.82
27	A	1081	1034	0.06
28	A	1052	1006	14.55
29	A	1012	968	13.26
30	A	961	919	7.58
31	A	937	897	17.35
32	A	819	783	6.91
33	A	804	770	3.39
34	A	665	637	7.84
35	A	416	398	1.19
36	A	402	385	1.07
37	A	292	279	6.52
38	A	267	255	1.10
39	A	228	219	2.64
40	A	190	181	0.60
41	A	92	88	2.69
42	A	74	71	4.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	-0.715	0.185
C2	-0.085	0.065	0.377
C3	1.076	-0.676	-0.323
C4	2.455	-0.131	0.042
C5	-0.241	1.518	-0.062
O6	-2.430	-0.239	-0.200
H7	-1.286	-1.795	0.421
H8	0.123	0.030	1.463
H9	1.028	-1.743	-0.060
H10	0.925	-0.617	-1.410
H11	3.245	-0.716	-0.442
H12	2.575	0.910	-0.274
H13	2.621	-0.176	1.125
H14	-0.393	1.576	-1.145
H15	-1.114	1.975	0.412
H16	0.643	2.107	0.196

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5074	2.4884	3.8624	2.5096	1.2325	1.1077	2.0939	2.6113	2.7888	4.6478	4.2822	4.1260	2.8205	2.7106	3.4608
C2	1.5074		1.5445	2.5694	1.5250	2.4340	2.2147	1.1062	2.1676	2.1627	3.5168	2.8655	2.8177	2.1664	2.1694	2.1751
C3	2.4884	1.5445		1.5275	2.5718	3.5346	2.7168	2.1436	1.0999	1.0990	2.1733	2.1835	2.1760	2.8117	3.5160	2.8642
C4	3.8624	2.5694	1.5275		3.1622	4.8921	4.1118	2.7362	2.1555	2.1642	1.0950	1.0947	1.0966	3.5264	4.1606	2.8842
C5	2.5096	1.5250	2.5718	3.1622		2.8099	3.5066	2.1611	3.4989	2.7809	4.1574	2.8886	3.5309	1.0955	1.0935	1.0934
O6	1.2325	2.4340	3.5346	4.8921	2.8099		2.0282	3.0579	3.7730	3.5865	5.7000	5.1356	5.2221	2.8875	2.6474	3.8863
H7	1.1077	2.2147	2.7168	4.1118	3.5066	2.0282		2.5293	2.3636	3.1030	4.7372	4.7651	4.2874	3.8227	3.7735	4.3584
H8	2.0939	1.1062	2.1436	2.7362	2.1611	3.0579	2.5293		2.5061	3.0519	3.7328	3.1314	2.5297	3.0755	2.5328	2.4881
H9	2.6113	2.1676	1.0999	2.1555	3.4989	3.7730	2.3636	2.5061		1.7611	2.4738	3.0790	2.5297	3.7700	4.3165	3.8779
H10	2.7888	2.1627	1.0990	2.1642	2.7809	3.5865	3.1030	3.0519	1.7611		2.5157	2.5189	3.0815	2.5723	3.7677	3.1748
H11	4.6478	3.5168	2.1733	1.0950	4.1574	5.7000	4.7372	3.7328	2.4738	2.5157		1.7662	1.7706	4.3567	5.1930	3.8916
H12	4.2822	2.8655	2.1835	1.0947	2.8886	5.1356	4.7651	3.1314	3.0790	2.5189	1.7662		1.7712	3.1641	3.9002	2.3209
H13	4.1260	2.8177	2.1760	1.0966	3.5309	5.2221	4.2874	2.5297	2.5297	3.0815	1.7706	1.7712		4.1601	4.3683	3.1602
H14	2.8205	2.1664	2.8117	3.5264	1.0955	2.8875	3.8227	3.0755	3.7700	2.5723	4.3567	3.1641	4.1601		1.7621	1.7761
H15	2.7106	2.1694	3.5160	4.1606	1.0935	2.6474	3.7735	2.5328	4.3165	3.7677	5.1930	3.9002	4.3683	1.7621		1.7749
H16	3.4608	2.1751	2.8642	2.8842	1.0934	3.8863	4.3584	2.4881	3.8779	3.1748	3.8916	2.3209	3.1602	1.7761	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.241	C1	C2	C5	111.699
C1	C2	H8	105.451	C2	C1	O6	125.038
C2	C1	H7	114.897	C2	C3	C4	113.522
C2	C3	H9	108.951	C2	C3	H10	108.623
C2	C5	H14	110.452	C2	C5	H15	110.809
C2	C5	H16	111.265	C3	C2	C5	113.827
C3	C2	H8	106.766	C3	C4	H11	110.851
C3	C4	H12	111.684	C3	C4	H13	110.973
C4	C3	H9	109.166	C4	C3	H10	109.899
C5	C2	H8	109.405	O6	C1	H7	120.065
H9	C3	H10	106.433	H11	C4	H12	107.527
H11	C4	H13	107.782	H12	C4	H13	107.852
H14	C5	H15	107.219	H14	C5	H16	108.462
H15	C5	H16	108.506

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)

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	0.228
2	C	-0.244
3	C	-0.311
4	C	-0.485
5	C	-0.475
6	O	-0.394
7	H	0.136
8	H	0.187
9	H	0.162
10	H	0.172
11	H	0.169
12	H	0.171
13	H	0.163
14	H	0.174
15	H	0.186
16	H	0.162

	x	y	z	Total
	2.907	-0.560	0.792	3.065
CHELPG
AIM
ESP

	x	y	z
x	9.395	-0.345	0.315
y	-0.345	7.910	-0.223
z	0.315	-0.223	6.689

<r²>	204.867
(<r²>)^1/2	14.313

All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (2-methylbutyraldehyde)