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	hartrees
Energy at 0K	-271.279760
Energy at 298.15K	-271.290552
HF Energy	-271.080583
Nuclear repulsion energy	237.841363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3165	19.78
2	A	3154	3154	26.99
3	A	3147	3147	40.27
4	A	3137	3137	39.48
5	A	3084	3084	23.35
6	A	3077	3077	14.74
7	A	3062	3062	23.43
8	A	3042	3042	36.99
9	A	3000	3000	25.76
10	A	2965	2965	96.79
11	A	1683	1683	99.74
12	A	1572	1572	4.30
13	A	1566	1566	10.82
14	A	1560	1560	5.04
15	A	1556	1556	7.89
16	A	1549	1549	0.78
17	A	1482	1482	6.05
18	A	1475	1475	8.89
19	A	1451	1451	2.19
20	A	1417	1417	4.58
21	A	1383	1383	1.01
22	A	1352	1352	2.62
23	A	1325	1325	0.48
24	A	1238	1238	1.42
25	A	1189	1189	3.71
26	A	1153	1153	3.91
27	A	1071	1071	0.97
28	A	1047	1047	9.43
29	A	1018	1018	11.89
30	A	957	957	2.17
31	A	925	925	19.12
32	A	820	820	5.18
33	A	794	794	3.44
34	A	665	665	7.85
35	A	416	416	0.95
36	A	399	399	0.85
37	A	296	296	6.20
38	A	267	267	1.02
39	A	231	231	2.34
40	A	194	194	0.56
41	A	92	92	2.38
42	A	73	73	4.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.368	-0.719	0.198
C2	-0.084	0.068	0.386
C3	1.079	-0.678	-0.325
C4	2.472	-0.135	0.035
C5	-0.244	1.529	-0.059
O6	-2.441	-0.245	-0.217
H7	-1.303	-1.792	0.460
H8	0.130	0.037	1.470
H9	1.032	-1.745	-0.062
H10	0.924	-0.616	-1.411
H11	3.255	-0.723	-0.455
H12	2.593	0.906	-0.280
H13	2.642	-0.184	1.117
H14	-0.412	1.583	-1.140
H15	-1.106	1.990	0.430
H16	0.647	2.114	0.185

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5172	2.5027	3.8875	2.5259	1.2450	1.1063	2.1047	2.6224	2.8020	4.6689	4.3074	4.1483	2.8289	2.7317	3.4762
C2	1.5172		1.5543	2.5882	1.5355	2.4533	2.2247	1.1049	2.1751	2.1707	3.5333	2.8828	2.8335	2.1754	2.1780	2.1821
C3	2.5027	1.5543		1.5379	2.5873	3.5490	2.7441	2.1527	1.0995	1.0987	2.1803	2.1916	2.1833	2.8291	3.5313	2.8712
C4	3.8875	2.5882	1.5379		3.1869	4.9214	4.1444	2.7523	2.1625	2.1724	1.0951	1.0944	1.0965	3.5573	4.1810	2.9004
C5	2.5259	1.5355	2.5873	3.1869		2.8281	3.5236	2.1682	3.5134	2.7914	4.1803	2.9128	3.5560	1.0953	1.0934	1.0935
O6	1.2450	2.4533	3.5490	4.9214	2.8281		2.0367	3.0878	3.7863	3.5900	5.7217	5.1644	5.2559	2.8827	2.6827	3.9067
H7	1.1063	2.2247	2.7441	4.1444	3.5236	2.0367		2.5329	2.3924	3.1369	4.7702	4.7959	4.3103	3.8396	3.7875	4.3740
H8	2.1047	1.1049	2.1527	2.7523	2.1682	3.0878	2.5329		2.5168	3.0584	3.7486	3.1436	2.5464	3.0812	2.5347	2.4966
H9	2.6224	2.1751	1.0995	2.1625	3.5134	3.7863	2.3924	2.5168		1.7622	2.4785	3.0842	2.5341	3.7846	4.3319	3.8858
H10	2.8020	2.1707	1.0987	2.1724	2.7914	3.5900	3.1369	3.0584	1.7622		2.5220	2.5261	3.0871	2.5876	3.7820	3.1740
H11	4.6689	3.5333	2.1803	1.0951	4.1803	5.7217	4.7702	3.7486	2.4785	2.5220		1.7677	1.7720	4.3864	5.2127	3.9067
H12	4.3074	2.8828	2.1916	1.0944	2.9128	5.1644	4.7959	3.1436	3.0842	2.5261	1.7677		1.7724	3.1983	3.9196	2.3367
H13	4.1483	2.8335	2.1833	1.0965	3.5560	5.2559	4.3103	2.5464	2.5341	3.0871	1.7720	1.7724		4.1887	4.3874	3.1827
H14	2.8289	2.1754	2.8291	3.5573	1.0953	2.8827	3.8396	3.0812	3.7846	2.5876	4.3864	3.1983	4.1887		1.7639	1.7769
H15	2.7317	2.1780	3.5313	4.1810	1.0934	2.6827	3.7875	2.5347	4.3319	3.7820	5.2127	3.9196	4.3874	1.7639		1.7747
H16	3.4762	2.1821	2.8712	2.9004	1.0935	3.9067	4.3740	2.4966	3.8858	3.1740	3.9067	2.3367	3.1827	1.7769	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.131	C1	C2	C5	111.667
C1	C2	H8	105.693	C2	C1	O6	124.995
C2	C1	H7	115.082	C2	C3	C4	113.654
C2	C3	H9	108.891	C2	C3	H10	108.597
C2	C5	H14	110.440	C2	C5	H15	110.761
C2	C5	H16	111.083	C3	C2	C5	113.726
C3	C2	H8	106.887	C3	C4	H11	110.673
C3	C4	H12	111.619	C3	C4	H13	110.831
C4	C3	H9	109.024	C4	C3	H10	109.846
C5	C2	H8	109.320	O6	C1	H7	119.923
H9	C3	H10	106.584	H11	C4	H12	107.674
H11	C4	H13	107.903	H12	C4	H13	107.992
H14	C5	H15	107.401	H14	C5	H16	108.546
H15	C5	H16	108.496

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	0.241
2	C	-0.198
3	C	-0.255
4	C	-0.410
5	C	-0.402
6	O	-0.390
7	H	0.115
8	H	0.154
9	H	0.134
10	H	0.144
11	H	0.142
12	H	0.145
13	H	0.137
14	H	0.148
15	H	0.158
16	H	0.136

	x	y	z	Total
	2.820	-0.562	0.816	2.989
CHELPG
AIM
ESP

	x	y	z
x	9.334	-0.352	0.335
y	-0.352	7.862	-0.246
z	0.335	-0.246	6.685

<r²>	207.292
(<r²>)^1/2	14.398

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)