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	hartrees
Energy at 0K	-271.692462
Energy at 298.15K	-271.703132
HF Energy	-271.692462
Nuclear repulsion energy	239.396925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3026	16.64
2	A	3143	3018	21.29
3	A	3135	3010	32.30
4	A	3125	3001	34.90
5	A	3077	2954	18.69
6	A	3064	2942	17.55
7	A	3049	2927	28.23
8	A	3034	2913	32.32
9	A	2990	2871	20.05
10	A	2893	2777	117.66
11	A	1823	1751	207.18
12	A	1508	1448	5.42
13	A	1502	1442	13.24
14	A	1498	1438	7.23
15	A	1492	1432	9.79
16	A	1484	1425	0.70
17	A	1429	1372	9.19
18	A	1417	1360	3.92
19	A	1406	1350	4.51
20	A	1373	1318	4.82
21	A	1356	1302	1.61
22	A	1306	1254	2.75
23	A	1267	1216	0.80
24	A	1191	1143	1.68
25	A	1165	1119	3.13
26	A	1118	1073	2.16
27	A	1050	1008	0.05
28	A	1019	978	13.60
29	A	977	938	9.55
30	A	938	900	5.96
31	A	909	872	17.91
32	A	792	760	7.14
33	A	779	748	2.30
34	A	657	631	7.14
35	A	402	386	1.06
36	A	388	372	0.75
37	A	282	271	5.11
38	A	266	255	0.44
39	A	225	216	2.79
40	A	192	185	0.53
41	A	91	88	3.09
42	A	73	70	4.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-0.705	0.207
C2	-0.086	0.085	0.380
C3	1.062	-0.668	-0.323
C4	2.455	-0.153	0.033
C5	-0.244	1.537	-0.055
O6	-2.408	-0.269	-0.228
H7	-1.294	-1.773	0.518
H8	0.121	0.043	1.465
H9	1.001	-1.734	-0.065
H10	0.910	-0.606	-1.409
H11	3.228	-0.749	-0.464
H12	2.598	0.888	-0.275
H13	2.634	-0.210	1.113
H14	-0.422	1.600	-1.134
H15	-1.098	2.003	0.442
H16	0.651	2.119	0.181

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5126	2.4849	3.8640	2.5198	1.2114	1.1148	2.0857	2.5945	2.7923	4.6414	4.2976	4.1300	2.8284	2.7313	3.4694
C2	1.5126		1.5433	2.5764	1.5241	2.4259	2.2201	1.1048	2.1657	2.1615	3.5199	2.8771	2.8328	2.1685	2.1699	2.1728
C3	2.4849	1.5433		1.5275	2.5768	3.4945	2.7354	2.1420	1.0987	1.0983	2.1711	2.1862	2.1778	2.8297	3.5201	2.8621
C4	3.8640	2.5764	1.5275		3.1857	4.8717	4.1134	2.7451	2.1510	2.1619	1.0948	1.0943	1.0962	3.5659	4.1766	2.9050
C5	2.5198	1.5241	2.5768	3.1857		2.8236	3.5193	2.1621	3.5000	2.7846	4.1765	2.9229	3.5637	1.0948	1.0933	1.0934
O6	1.2114	2.4259	3.4945	4.8717	2.8236		2.0149	3.0595	3.7141	3.5378	5.6608	5.1375	5.2177	2.8734	2.7070	3.9019
H7	1.1148	2.2201	2.7354	4.1134	3.5193	2.0149		2.4897	2.3684	3.1520	4.7390	4.7805	4.2694	3.8559	3.7821	4.3639
H8	2.0857	1.1048	2.1420	2.7451	2.1621	3.0595	2.4897		2.5048	3.0499	3.7409	3.1417	2.5498	3.0776	2.5248	2.4973
H9	2.5945	2.1657	1.0987	2.1510	3.5000	3.7141	2.3684	2.5048		1.7574	2.4672	3.0771	2.5256	3.7799	4.3167	3.8770
H10	2.7923	2.1615	1.0983	2.1619	2.7846	3.5378	3.1520	3.0499	1.7574		2.5071	2.5229	3.0807	2.5918	3.7773	3.1654
H11	4.6414	3.5199	2.1711	1.0948	4.1765	5.6608	4.7390	3.7409	2.4672	2.5071		1.7641	1.7688	4.3920	5.2066	3.9092
H12	4.2976	2.8771	2.1862	1.0943	2.9229	5.1375	4.7805	3.1417	3.0771	2.5229	1.7641		1.7700	3.2194	3.9265	2.3481
H13	4.1300	2.8328	2.1778	1.0962	3.5637	5.2177	4.2694	2.5498	2.5256	3.0807	1.7688	1.7700		4.2032	4.3907	3.1979
H14	2.8284	2.1685	2.8297	3.5659	1.0948	2.8734	3.8559	3.0776	3.7799	2.5918	4.3920	3.2194	4.2032		1.7617	1.7746
H15	2.7313	2.1699	3.5201	4.1766	1.0933	2.7070	3.7821	2.5248	4.3167	3.7773	5.2066	3.9265	4.3907	1.7617		1.7721
H16	3.4694	2.1728	2.8621	2.9050	1.0934	3.9019	4.3639	2.4973	3.8770	3.1654	3.9092	2.3481	3.1979	1.7746	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.803	C1	C2	C5	112.153
C1	C2	H8	104.583	C2	C1	O6	125.528
C2	C1	H7	114.492	C2	C3	C4	114.071
C2	C3	H9	108.944	C2	C3	H10	108.646
C2	C5	H14	110.724	C2	C5	H15	110.929
C2	C5	H16	111.152	C3	C2	C5	114.289
C3	C2	H8	106.807	C3	C4	H11	110.700
C3	C4	H12	111.939	C3	C4	H13	111.149
C4	C3	H9	108.886	C4	C3	H10	109.760
C5	C2	H8	109.628	O6	C1	H7	119.980
H9	C3	H10	106.239	H11	C4	H12	107.386
H11	C4	H13	107.671	H12	C4	H13	107.807
H14	C5	H15	107.244	H14	C5	H16	108.381
H15	C5	H16	108.276

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

using model chemistry: B3PW91/6-31+G**

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	0.066
2	C	0.175
3	C	-0.202
4	C	-0.636
5	C	-0.654
6	O	-0.366
7	H	0.114
8	H	0.170
9	H	0.156
10	H	0.169
11	H	0.168
12	H	0.164
13	H	0.161
14	H	0.176
15	H	0.181
16	H	0.157

	x	y	z	Total
	2.862	-0.461	0.862	3.024
CHELPG
AIM
ESP

	x	y	z
x	10.761	-0.219	0.338
y	-0.219	9.130	-0.255
z	0.338	-0.255	7.733

<r²>	204.929
(<r²>)^1/2	14.315

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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