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	hartrees
Energy at 0K	-271.727196
Energy at 298.15K	-271.737891
HF Energy	-271.727196
Nuclear repulsion energy	240.281957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3022	14.49
2	A	3155	3012	18.82
3	A	3148	3005	27.45
4	A	3140	2998	29.54
5	A	3088	2948	17.48
6	A	3075	2935	13.56
7	A	3061	2923	22.16
8	A	3045	2907	26.30
9	A	3005	2869	15.35
10	A	2881	2751	117.56
11	A	1863	1778	167.82
12	A	1509	1441	3.63
13	A	1503	1435	8.76
14	A	1497	1429	5.75
15	A	1492	1424	8.00
16	A	1483	1415	0.89
17	A	1435	1370	8.01
18	A	1416	1352	2.45
19	A	1406	1343	5.13
20	A	1376	1314	5.03
21	A	1364	1302	1.28
22	A	1310	1250	1.73
23	A	1274	1216	0.32
24	A	1198	1144	1.77
25	A	1176	1123	3.84
26	A	1127	1076	2.30
27	A	1057	1009	0.07
28	A	1022	975	13.68
29	A	978	934	6.89
30	A	944	901	6.88
31	A	916	874	14.80
32	A	798	762	6.79
33	A	781	745	2.72
34	A	659	629	7.59
35	A	401	382	0.94
36	A	390	372	0.63
37	A	284	271	5.05
38	A	265	253	0.47
39	A	227	217	2.41
40	A	186	178	0.53
41	A	93	89	2.74
42	A	75	72	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.363	-0.706	0.199
C2	-0.085	0.079	0.379
C3	1.063	-0.667	-0.321
C4	2.449	-0.144	0.035
C5	-0.249	1.526	-0.057
O6	-2.397	-0.262	-0.220
H7	-1.282	-1.779	0.491
H8	0.120	0.037	1.461
H9	1.004	-1.731	-0.061
H10	0.911	-0.609	-1.405
H11	3.225	-0.733	-0.460
H12	2.581	0.896	-0.271
H13	2.625	-0.199	1.113
H14	-0.417	1.587	-1.135
H15	-1.114	1.980	0.430
H16	0.635	2.118	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5106	2.4808	3.8560	2.5077	1.2005	1.1150	2.0850	2.5926	2.7840	4.6347	4.2827	4.1227	2.8160	2.7076	3.4592
C2	1.5106		1.5374	2.5662	1.5207	2.4125	2.2128	1.1024	2.1579	2.1560	3.5094	2.8631	2.8212	2.1626	2.1628	2.1710
C3	2.4808	1.5374		1.5236	2.5697	3.4845	2.7188	2.1358	1.0969	1.0965	2.1676	2.1802	2.1720	2.8161	3.5089	2.8638
C4	3.8560	2.5662	1.5236		3.1743	4.8534	4.0984	2.7365	2.1484	2.1577	1.0928	1.0926	1.0942	3.5457	4.1666	2.9036
C5	2.5077	1.5207	2.5697	3.1743		2.7994	3.5059	2.1585	3.4906	2.7792	4.1635	2.9074	3.5508	1.0931	1.0913	1.0915
O6	1.2005	2.4125	3.4845	4.8534	2.7994		2.0123	3.0418	3.7081	3.5305	5.6463	5.1110	5.1961	2.8594	2.6637	3.8757
H7	1.1150	2.2128	2.7188	4.0984	3.5059	2.0123		2.4913	2.3523	3.1260	4.7233	4.7602	4.2599	3.8366	3.7634	4.3534
H8	2.0850	1.1024	2.1358	2.7365	2.1585	3.0418	2.4913		2.4957	3.0432	3.7313	3.1297	2.5398	3.0711	2.5225	2.4932
H9	2.5926	2.1579	1.0969	2.1484	3.4906	3.7081	2.3523	2.4957		1.7535	2.4673	3.0718	2.5209	3.7656	4.3017	3.8753
H10	2.7840	2.1560	1.0965	2.1577	2.7792	3.5305	3.1260	3.0432	1.7535		2.5028	2.5184	3.0742	2.5796	3.7647	3.1706
H11	4.6347	3.5094	2.1676	1.0928	4.1635	5.6463	4.7233	3.7313	2.4673	2.5028		1.7619	1.7663	4.3696	5.1941	3.9059
H12	4.2827	2.8631	2.1802	1.0926	2.9074	5.1110	4.7602	3.1297	3.0718	2.5184	1.7619		1.7662	3.1948	3.9140	2.3434
H13	4.1227	2.8212	2.1720	1.0942	3.5508	5.1961	4.2599	2.5398	2.5209	3.0742	1.7663	1.7662		4.1828	4.3816	3.1919
H14	2.8160	2.1626	2.8161	3.5457	1.0931	2.8594	3.8366	3.0711	3.7656	2.5796	4.3696	3.1948	4.1828		1.7584	1.7717
H15	2.7076	2.1628	3.5089	4.1666	1.0913	2.6637	3.7634	2.5225	4.3017	3.7647	5.1941	3.9140	4.3816	1.7584		1.7708
H16	3.4592	2.1710	2.8638	2.9036	1.0915	3.8757	4.3534	2.4932	3.8753	3.1706	3.9059	2.3434	3.1919	1.7717	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.956	C1	C2	C5	111.636
C1	C2	H8	104.789	C2	C1	O6	125.325
C2	C1	H7	114.022	C2	C3	C4	113.937
C2	C3	H9	108.856	C2	C3	H10	108.732
C2	C5	H14	110.593	C2	C5	H15	110.718
C2	C5	H16	111.358	C3	C2	C5	114.341
C3	C2	H8	106.859	C3	C4	H11	110.811
C3	C4	H12	111.834	C3	C4	H13	111.078
C4	C3	H9	109.056	C4	C3	H10	109.806
C5	C2	H8	109.721	O6	C1	H7	120.653
H9	C3	H10	106.161	H11	C4	H12	107.460
H11	C4	H13	107.731	H12	C4	H13	107.742
H14	C5	H15	107.219	H14	C5	H16	108.385
H15	C5	H16	108.433

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.162
2	C	-0.127
3	C	-0.248
4	C	-0.455
5	C	-0.458
6	O	-0.266
7	H	0.096
8	H	0.130
9	H	0.131
10	H	0.140
11	H	0.147
12	H	0.150
13	H	0.143
14	H	0.153
15	H	0.160
16	H	0.141

	x	y	z	Total
	2.519	-0.428	0.732	2.658
CHELPG
AIM
ESP

	x	y	z
x	9.798	-0.178	0.221
y	-0.178	8.416	-0.216
z	0.221	-0.216	7.071

<r²>	202.869
(<r²>)^1/2	14.243

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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