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	hartrees
Energy at 0K	-271.448098
Energy at 298.15K	-271.458871
HF Energy	-271.173599
Nuclear repulsion energy	239.506606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3017	18.75
2	A	3170	3009	23.00
3	A	3162	3001	35.26
4	A	3152	2992	34.72
5	A	3101	2943	22.58
6	A	3095	2938	12.71
7	A	3081	2925	21.29
8	A	3061	2906	30.21
9	A	3022	2869	18.32
10	A	2927	2778	121.80
11	A	1808	1716	135.66
12	A	1559	1480	3.21
13	A	1553	1474	8.07
14	A	1546	1468	4.62
15	A	1543	1465	7.37
16	A	1534	1456	0.63
17	A	1467	1393	8.72
18	A	1462	1388	1.57
19	A	1444	1371	2.54
20	A	1412	1341	6.31
21	A	1392	1321	0.96
22	A	1342	1274	1.67
23	A	1307	1241	0.36
24	A	1223	1161	1.51
25	A	1186	1126	3.92
26	A	1142	1084	3.90
27	A	1067	1013	0.16
28	A	1037	985	10.72
29	A	999	948	7.29
30	A	952	904	3.73
31	A	923	877	16.54
32	A	807	766	5.63
33	A	793	753	2.62
34	A	668	634	7.83
35	A	411	390	0.86
36	A	392	372	0.55
37	A	296	281	5.26
38	A	269	255	0.36
39	A	236	224	2.61
40	A	203	192	0.47
41	A	95	90	2.06
42	A	74	70	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	-1.369	-0.704	0.215
C2	-0.083	0.077	0.397
C3	1.060	-0.677	-0.313
C4	2.454	-0.142	0.018
C5	-0.243	1.527	-0.051
O6	-2.400	-0.257	-0.248
H7	-1.313	-1.767	0.538
H8	0.131	0.044	1.478
H9	1.011	-1.739	-0.038
H10	0.891	-0.631	-1.396
H11	3.224	-0.740	-0.477
H12	2.578	0.893	-0.310
H13	2.641	-0.179	1.095
H14	-0.427	1.577	-1.128
H15	-1.096	1.994	0.447
H16	0.651	2.112	0.175

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5156	2.4856	3.8687	2.5131	1.2157	1.1124	2.0982	2.6078	2.7769	4.6454	4.2900	4.1390	2.8094	2.7214	3.4657
C2	1.5156		1.5430	2.5744	1.5261	2.4283	2.2213	1.1023	2.1648	2.1605	3.5174	2.8717	2.8240	2.1662	2.1683	2.1745
C3	2.4856	1.5430		1.5294	2.5745	3.4860	2.7458	2.1431	1.0974	1.0969	2.1719	2.1845	2.1758	2.8205	3.5158	2.8618
C4	3.8687	2.5744	1.5294		3.1728	4.8624	4.1347	2.7505	2.1523	2.1628	1.0935	1.0928	1.0947	3.5446	4.1651	2.8914
C5	2.5131	1.5261	2.5745	3.1728		2.8058	3.5132	2.1631	3.4988	2.7846	4.1651	2.9035	3.5423	1.0934	1.0919	1.0921
O6	1.2157	2.4283	3.4860	4.8624	2.8058		2.0201	3.0779	3.7254	3.5062	5.6500	5.1097	5.2179	2.8338	2.6922	3.8856
H7	1.1124	2.2213	2.7458	4.1347	3.5132	2.0201		2.4995	2.3944	3.1446	4.7614	4.7887	4.2974	3.8393	3.7684	4.3631
H8	2.0982	1.1023	2.1431	2.7505	2.1631	3.0779	2.4995		2.5007	3.0489	3.7430	3.1477	2.5496	3.0744	2.5242	2.4994
H9	2.6078	2.1648	1.0974	2.1523	3.4988	3.7254	2.3944	2.5007		1.7566	2.4675	3.0748	2.5250	3.7747	4.3138	3.8740
H10	2.7769	2.1605	1.0969	2.1628	2.7846	3.5062	3.1446	3.0489	1.7566		2.5099	2.5193	3.0779	2.5851	3.7728	3.1705
H11	4.6454	3.5174	2.1719	1.0935	4.1651	5.6500	4.7614	3.7430	2.4675	2.5099		1.7640	1.7685	4.3729	5.1955	3.8969
H12	4.2900	2.8717	2.1845	1.0928	2.9035	5.1097	4.7887	3.1477	3.0748	2.5193	1.7640		1.7684	3.1885	3.9094	2.3319
H13	4.1390	2.8240	2.1758	1.0947	3.5423	5.2179	4.2974	2.5496	2.5250	3.0779	1.7685	1.7684		4.1760	4.3716	3.1719
H14	2.8094	2.1662	2.8205	3.5446	1.0934	2.8338	3.8393	3.0744	3.7747	2.5851	4.3729	3.1885	4.1760		1.7608	1.7736
H15	2.7214	2.1683	3.5158	4.1651	1.0919	2.6922	3.7684	2.5242	4.3138	3.7728	5.1955	3.9094	4.3716	1.7608		1.7714
H16	3.4657	2.1745	2.8618	2.8914	1.0921	3.8856	4.3631	2.4994	3.8740	3.1705	3.8969	2.3319	3.1719	1.7736	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.710	C1	C2	C5	111.427
C1	C2	H8	105.458	C2	C1	O6	125.157
C2	C1	H7	114.525	C2	C3	C4	113.843
C2	C3	H9	108.975	C2	C3	H10	108.673
C2	C5	H14	110.490	C2	C5	H15	110.744
C2	C5	H16	111.228	C3	C2	C5	114.039
C3	C2	H8	107.047	C3	C4	H11	110.696
C3	C4	H12	111.750	C3	C4	H13	110.941
C4	C3	H9	108.937	C4	C3	H10	109.780
C5	C2	H8	109.720	O6	C1	H7	120.316
H9	C3	H10	106.362	H11	C4	H12	107.573
H11	C4	H13	107.833	H12	C4	H13	107.884
H14	C5	H15	107.367	H14	C5	H16	108.487
H15	C5	H16	108.404

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

using model chemistry: B2PLYP/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	0.246
2	C	-0.180
3	C	-0.283
4	C	-0.460
5	C	-0.459
6	O	-0.382
7	H	0.112
8	H	0.155
9	H	0.146
10	H	0.155
11	H	0.157
12	H	0.159
13	H	0.151
14	H	0.162
15	H	0.170
16	H	0.151

	x	y	z	Total
	2.510	-0.466	0.810	2.678
CHELPG
AIM
ESP

	x	y	z
x	9.313	-0.238	0.294
y	-0.238	7.980	-0.268
z	0.294	-0.268	6.790

<r²>	204.062
(<r²>)^1/2	14.285

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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