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	hartrees
Energy at 0K	-271.558986
Energy at 298.15K	-271.569844
HF Energy	-271.558986
Nuclear repulsion energy	239.625072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3183	14.22
2	A	3166	3166	19.88
3	A	3163	3163	26.24
4	A	3150	3150	29.78
5	A	3102	3102	20.14
6	A	3087	3087	12.09
7	A	3073	3073	22.09
8	A	3058	3058	27.50
9	A	3024	3024	40.45
10	A	3009	3009	58.68
11	A	1788	1788	131.31
12	A	1554	1554	4.03
13	A	1549	1549	13.29
14	A	1545	1545	9.98
15	A	1539	1539	10.43
16	A	1532	1532	1.62
17	A	1470	1470	16.17
18	A	1463	1463	7.63
19	A	1451	1451	0.33
20	A	1412	1412	5.02
21	A	1379	1379	2.04
22	A	1343	1343	2.77
23	A	1311	1311	0.44
24	A	1229	1229	1.77
25	A	1200	1200	3.81
26	A	1155	1155	3.06
27	A	1083	1083	0.04
28	A	1051	1051	14.46
29	A	1009	1009	12.16
30	A	965	965	7.71
31	A	941	941	12.96
32	A	822	822	5.94
33	A	807	807	3.95
34	A	669	669	9.69
35	A	420	420	0.94
36	A	402	402	1.14
37	A	305	305	7.47
38	A	262	262	1.06
39	A	230	230	2.35
40	A	196	196	0.37
41	A	105	105	2.95
42	A	82	82	4.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.373	-0.704	0.188
C2	-0.085	0.054	0.403
C3	1.063	-0.711	-0.290
C4	2.441	-0.116	0.008
C5	-0.213	1.505	-0.054
O6	-2.417	-0.206	-0.231
H7	-1.334	-1.782	0.430
H8	0.112	0.023	1.489
H9	1.041	-1.760	0.033
H10	0.883	-0.710	-1.373
H11	3.234	-0.733	-0.424
H12	2.540	0.891	-0.407
H13	2.612	-0.055	1.089
H14	-0.318	1.551	-1.143
H15	-1.101	1.970	0.379
H16	0.664	2.088	0.236

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5097	2.4832	3.8640	2.5074	1.2298	1.1048	2.1035	2.6396	2.7436	4.6477	4.2672	4.1371	2.8229	2.6946	3.4570
C2	1.5097		1.5444	2.5633	1.5270	2.4299	2.2198	1.1035	2.1669	2.1621	3.5102	2.8720	2.7855	2.1645	2.1686	2.1746
C3	2.4832	1.5444		1.5301	2.5679	3.5171	2.7224	2.1463	1.0980	1.0978	2.1746	2.1811	2.1745	2.7839	3.5097	2.8758
C4	3.8640	2.5633	1.5301		3.1107	4.8650	4.1478	2.7636	2.1596	2.1653	1.0932	1.0933	1.0954	3.4233	4.1277	2.8408
C5	2.5074	1.5270	2.5679	3.1107		2.7961	3.5062	2.1639	3.4986	2.8007	4.1259	2.8421	3.4233	1.0949	1.0922	1.0922
O6	1.2298	2.4299	3.5171	4.8650	2.7961		2.0225	3.0664	3.8000	3.5278	5.6783	5.0795	5.2013	2.8848	2.6151	3.8697
H7	1.1048	2.2198	2.7224	4.1478	3.5062	2.0225		2.5431	2.4078	3.0514	4.7637	4.7796	4.3573	3.8219	3.7590	4.3595
H8	2.1035	1.1035	2.1463	2.7636	2.1639	3.0664	2.5431		2.4818	3.0525	3.7385	3.2000	2.5333	3.0731	2.5480	2.4780
H9	2.6396	2.1669	1.0980	2.1596	3.4986	3.8000	2.4078	2.4818		1.7620	2.4643	3.0765	2.5473	3.7670	4.3150	3.8719
H10	2.7436	2.1621	1.0978	2.1653	2.8007	3.5278	3.0514	3.0525	1.7620		2.5350	2.4978	3.0784	2.5698	3.7663	3.2348
H11	4.6477	3.5102	2.1746	1.0932	4.1259	5.6783	4.7637	3.7385	2.4643	2.5350		1.7655	1.7705	4.2832	5.1711	3.8726
H12	4.2672	2.8720	2.1811	1.0933	2.8421	5.0795	4.7796	3.2000	3.0765	2.4978	1.7655		1.7706	3.0242	3.8779	2.3164
H13	4.1371	2.7855	2.1745	1.0954	3.4233	5.2013	4.3573	2.5333	2.5473	3.0784	1.7705	1.7706		4.0180	4.2884	3.0192
H14	2.8229	2.1645	2.7839	3.4233	1.0949	2.8848	3.8219	3.0731	3.7670	2.5698	4.2832	3.0242	4.0180		1.7623	1.7764
H15	2.6946	2.1686	3.5097	4.1277	1.0922	2.6151	3.7590	2.5480	4.3150	3.7663	5.1711	3.8779	4.2884	1.7623		1.7749
H16	3.4570	2.1746	2.8758	2.8408	1.0922	3.8697	4.3595	2.4780	3.8719	3.2348	3.8726	2.3164	3.0192	1.7764	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.793	C1	C2	C5	111.318
C1	C2	H8	106.173	C2	C1	O6	124.682
C2	C1	H7	115.344	C2	C3	C4	112.965
C2	C3	H9	109.010	C2	C3	H10	108.655
C2	C5	H14	110.199	C2	C5	H15	110.686
C2	C5	H16	111.169	C3	C2	C5	113.454
C3	C2	H8	107.124	C3	C4	H11	110.880
C3	C4	H12	111.397	C3	C4	H13	110.743
C4	C3	H9	109.413	C4	C3	H10	109.872
C5	C2	H8	109.643	O6	C1	H7	119.973
H9	C3	H10	106.728	H11	C4	H12	107.691
H11	C4	H13	107.992	H12	C4	H13	107.997
H14	C5	H15	107.368	H14	C5	H16	108.625
H15	C5	H16	108.686

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

using model chemistry: M06-2X/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	0.228
2	C	-0.231
3	C	-0.285
4	C	-0.442
5	C	-0.429
6	O	-0.397
7	H	0.132
8	H	0.172
9	H	0.149
10	H	0.157
11	H	0.157
12	H	0.158
13	H	0.149
14	H	0.158
15	H	0.175
16	H	0.149

	x	y	z	Total
	2.861	-0.659	0.870	3.062
CHELPG
AIM
ESP

	x	y	z
x	9.177	-0.355	0.342
y	-0.355	7.836	-0.243
z	0.342	-0.243	6.703

<r²>	203.614
(<r²>)^1/2	14.269

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

using model chemistry: M06-2X/6-31G

States and conformations

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