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	hartrees
Energy at 0K	-269.962979
Energy at 298.15K	-269.973802
HF Energy	-269.962979
Nuclear repulsion energy	239.632749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3044	12.55
2	A	3157	3032	15.58
3	A	3150	3025	28.13
4	A	3141	3016	25.50
5	A	3100	2977	9.96
6	A	3082	2960	9.98
7	A	3066	2945	17.54
8	A	3055	2934	22.28
9	A	3032	2912	8.27
10	A	2912	2796	115.02
11	A	1769	1699	99.69
12	A	1570	1508	6.69
13	A	1563	1501	13.58
14	A	1555	1494	6.61
15	A	1554	1492	17.80
16	A	1536	1475	0.38
17	A	1465	1407	17.40
18	A	1456	1398	12.75
19	A	1445	1388	0.15
20	A	1394	1339	4.00
21	A	1373	1319	1.22
22	A	1340	1287	4.45
23	A	1306	1254	1.71
24	A	1221	1173	1.86
25	A	1185	1138	3.78
26	A	1150	1105	4.94
27	A	1063	1021	1.56
28	A	1040	999	8.94
29	A	1017	976	23.04
30	A	968	930	3.57
31	A	923	886	21.60
32	A	818	785	7.16
33	A	800	768	4.18
34	A	672	645	5.85
35	A	415	399	0.95
36	A	400	385	0.88
37	A	297	286	7.78
38	A	271	261	0.68
39	A	234	224	2.28
40	A	187	180	0.70
41	A	91	87	1.60
42	A	81	78	2.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.359	-0.713	0.191
C2	-0.076	0.059	0.405
C3	1.068	-0.680	-0.323
C4	2.451	-0.117	0.029
C5	-0.250	1.503	-0.060
O6	-2.412	-0.230	-0.216
H7	-1.268	-1.792	0.437
H8	0.139	0.025	1.487
H9	1.033	-1.747	-0.055
H10	0.896	-0.609	-1.405
H11	3.240	-0.684	-0.478
H12	2.539	0.932	-0.274
H13	2.625	-0.179	1.111
H14	-0.403	1.526	-1.145
H15	-1.135	1.949	0.407
H16	0.626	2.110	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5126	2.4810	3.8600	2.4913	1.2277	1.1103	2.1142	2.6173	2.7651	4.6477	4.2560	4.1238	2.7775	2.6802	3.4511
C2	1.5126		1.5444	2.5614	1.5268	2.4338	2.2022	1.1043	2.1688	2.1606	3.5116	2.8390	2.8025	2.1585	2.1655	2.1781
C3	2.4810	1.5444		1.5344	2.5640	3.5105	2.6965	2.1526	1.1001	1.0986	2.1778	2.1823	2.1751	2.7759	3.5062	2.8705
C4	3.8600	2.5614	1.5344		3.1515	4.8707	4.0995	2.7367	2.1618	2.1722	1.0960	1.0953	1.0971	3.4962	4.1554	2.8838
C5	2.4913	1.5268	2.5640	3.1515		2.7754	3.4849	2.1750	3.4941	2.7542	4.1403	2.8548	3.5310	1.0961	1.0945	1.0939
O6	1.2277	2.4338	3.5105	4.8707	2.7754		2.0429	3.0778	3.7674	3.5360	5.6764	5.0854	5.2091	2.8260	2.6013	3.8557
H7	1.1103	2.2022	2.6965	4.0995	3.4849	2.0429		2.5270	2.3537	3.0788	4.7318	4.7346	4.2679	3.7766	3.7435	4.3445
H8	2.1142	1.1043	2.1526	2.7367	2.1750	3.0778	2.5270		2.5128	3.0561	3.7388	3.1114	2.5223	3.0782	2.5478	2.5041
H9	2.6173	2.1688	1.1001	2.1618	3.4941	3.7674	2.3537	2.5128		1.7711	2.4857	3.0801	2.5202	3.7362	4.3089	3.8854
H10	2.7651	2.1606	1.0986	2.1722	2.7542	3.5360	3.0788	3.0561	1.7711		2.5218	2.5197	3.0831	2.5123	3.7347	3.1627
H11	4.6477	3.5116	2.1778	1.0960	4.1403	5.6764	4.7318	3.7388	2.4857	2.5218		1.7731	1.7771	4.3127	5.1819	3.8838
H12	4.2560	2.8390	2.1823	1.0953	2.8548	5.0854	4.7346	3.1114	3.0801	2.5197	1.7731		1.7775	3.1244	3.8717	2.2937
H13	4.1238	2.8025	2.1751	1.0971	3.5310	5.2091	4.2679	2.5223	2.5202	3.0831	1.7771	1.7775		4.1429	4.3769	3.1760
H14	2.7775	2.1585	2.7759	3.4962	1.0961	2.8260	3.7766	3.0782	3.7362	2.5123	4.3127	3.1244	4.1429		1.7670	1.7821
H15	2.6802	2.1655	3.5062	4.1554	1.0945	2.6013	3.7435	2.5478	4.3089	3.7347	5.1819	3.8717	4.3769	1.7670		1.7811
H16	3.4511	2.1781	2.8705	2.8838	1.0939	3.8557	4.3445	2.5041	3.8854	3.1627	3.8838	2.2937	3.1760	1.7821	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.496	C1	C2	C5	110.102
C1	C2	H8	106.749	C2	C1	O6	124.959
C2	C1	H7	113.312	C2	C3	C4	112.602
C2	C3	H9	109.036	C2	C3	H10	108.490
C2	C5	H14	109.667	C2	C5	H15	110.312
C2	C5	H16	111.358	C3	C2	C5	113.198
C3	C2	H8	107.564	C3	C4	H11	110.667
C3	C4	H12	111.071	C3	C4	H13	110.389
C4	C3	H9	109.173	C4	C3	H10	110.070
C5	C2	H8	110.487	O6	C1	H7	121.729
H9	C3	H10	107.325	H11	C4	H12	108.025
H11	C4	H13	108.250	H12	C4	H13	108.341
H14	C5	H15	107.532	H14	C5	H16	108.929
H15	C5	H16	108.952

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

using model chemistry: PBE1PBE/3-21G

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	0.295
2	C	-0.425
3	C	-0.422
4	C	-0.626
5	C	-0.598
6	O	-0.429
7	H	0.178
8	H	0.248
9	H	0.219
10	H	0.228
11	H	0.221
12	H	0.223
13	H	0.214
14	H	0.224
15	H	0.235
16	H	0.215

	x	y	z	Total
	2.494	-0.508	0.712	2.643
CHELPG
AIM
ESP

	x	y	z
x	8.836	-0.294	0.280
y	-0.294	7.536	-0.215
z	0.280	-0.215	6.312

<r²>	203.174
(<r²>)^1/2	14.254

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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