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	hartrees
Energy at 0K	-268.517580
Energy at 298.15K	-268.528738
HF Energy	-268.517580
Nuclear repulsion energy	240.351568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	2967	22.25
2	A	3279	2960	24.67
3	A	3272	2953	44.91
4	A	3256	2939	37.60
5	A	3229	2914	12.40
6	A	3218	2904	9.73
7	A	3200	2889	17.32
8	A	3193	2882	42.10
9	A	3186	2875	10.57
10	A	3138	2832	84.93
11	A	1920	1733	125.73
12	A	1682	1518	4.77
13	A	1675	1512	12.70
14	A	1668	1506	9.90
15	A	1668	1505	4.79
16	A	1653	1492	0.15
17	A	1587	1433	12.27
18	A	1576	1422	6.89
19	A	1561	1409	3.05
20	A	1512	1365	3.40
21	A	1479	1335	2.74
22	A	1454	1312	3.11
23	A	1416	1278	0.22
24	A	1313	1185	1.07
25	A	1261	1138	2.72
26	A	1235	1114	12.02
27	A	1118	1009	8.72
28	A	1102	995	5.94
29	A	1074	969	9.85
30	A	1033	933	2.06
31	A	953	860	14.91
32	A	872	787	6.06
33	A	827	746	5.12
34	A	720	650	11.68
35	A	439	396	0.85
36	A	422	380	1.19
37	A	324	293	9.15
38	A	287	259	1.24
39	A	249	225	2.92
40	A	216	195	0.56
41	A	105	95	3.90
42	A	88	79	4.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.365	-0.710	0.202
C2	-0.083	0.064	0.412
C3	1.062	-0.679	-0.319
C4	2.456	-0.123	0.023
C5	-0.257	1.512	-0.058
O6	-2.392	-0.244	-0.233
H7	-1.301	-1.761	0.477
H8	0.131	0.040	1.479
H9	1.032	-1.731	-0.050
H10	0.893	-0.615	-1.389
H11	3.227	-0.707	-0.468
H12	2.561	0.905	-0.299
H13	2.631	-0.167	1.093
H14	-0.433	1.536	-1.127
H15	-1.110	1.967	0.426
H16	0.621	2.104	0.165

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5118	2.4821	3.8701	2.4960	1.2086	1.0891	2.1047	2.6174	2.7634	4.6400	4.2738	4.1295	2.7709	2.6981	3.4440
C2	1.5118		1.5481	2.5757	1.5322	2.4170	2.1951	1.0889	2.1629	2.1579	3.5102	2.8636	2.8072	2.1584	2.1631	2.1724
C3	2.4821	1.5481		1.5399	2.5701	3.4822	2.7182	2.1490	1.0866	1.0853	2.1701	2.1807	2.1723	2.7916	3.5037	2.8590
C4	3.8701	2.5757	1.5399		3.1687	4.8567	4.1239	2.7487	2.1495	2.1641	1.0842	1.0825	1.0849	3.5249	4.1539	2.8897
C5	2.4960	1.5322	2.5701	3.1687		2.7701	3.4771	2.1636	3.4895	2.7595	4.1500	2.8917	3.5326	1.0835	1.0822	1.0819
O6	1.2086	2.4170	3.4822	4.8567	2.7701		1.9991	3.0619	3.7373	3.5019	5.6426	5.0845	5.1952	2.7942	2.6393	3.8405
H7	1.0891	2.1951	2.7182	4.1239	3.4771	1.9991		2.5093	2.3918	3.1001	4.7439	4.7563	4.2870	3.7684	3.7336	4.3281
H8	2.1047	1.0889	2.1490	2.7487	2.1636	3.0619	2.5093		2.5074	3.0394	3.7329	3.1327	2.5379	3.0578	2.5228	2.4961
H9	2.6174	2.1629	1.0866	2.1495	3.4895	3.7373	2.3918	2.5074		1.7491	2.4579	3.0575	2.5122	3.7391	4.3005	3.8633
H10	2.7634	2.1579	1.0853	2.1641	2.7595	3.5019	3.1001	3.0394	1.7491		2.5110	2.5064	3.0636	2.5402	3.7383	3.1436
H11	4.6400	3.5102	2.1701	1.0842	4.1500	5.6426	4.7439	3.7329	2.4579	2.5110		1.7523	1.7566	4.3424	5.1730	3.8849
H12	4.2738	2.8636	2.1807	1.0825	2.8917	5.0845	4.7563	3.1327	3.0575	2.5064	1.7523		1.7582	3.1693	3.8897	2.3270
H13	4.1295	2.8072	2.1723	1.0849	3.5326	5.1952	4.2870	2.5379	2.5122	3.0636	1.7566	1.7582		4.1490	4.3582	3.1714
H14	2.7709	2.1584	2.7916	3.5249	1.0835	2.7942	3.7684	3.0578	3.7391	2.5402	4.3424	3.1693	4.1490		1.7485	1.7611
H15	2.6981	2.1631	3.5037	4.1539	1.0822	2.6393	3.7336	2.5228	4.3005	3.7383	5.1730	3.8897	4.3582	1.7485		1.7563
H16	3.4440	2.1724	2.8590	2.8897	1.0819	3.8405	4.3281	2.4961	3.8633	3.1436	3.8849	2.3270	3.1714	1.7611	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.418	C1	C2	C5	110.163
C1	C2	H8	106.929	C2	C1	O6	125.001
C2	C1	H7	114.148	C2	C3	C4	113.046
C2	C3	H9	109.101	C2	C3	H10	108.785
C2	C5	H14	110.023	C2	C5	H15	110.474
C2	C5	H16	111.241	C3	C2	C5	113.097
C3	C2	H8	107.898	C3	C4	H11	110.379
C3	C4	H12	111.324	C3	C4	H13	110.512
C4	C3	H9	108.624	C4	C3	H10	109.841
C5	C2	H8	110.117	O6	C1	H7	120.851
H9	C3	H10	107.282	H11	C4	H12	107.945
H11	C4	H13	108.157	H12	C4	H13	108.421
H14	C5	H15	107.680	H14	C5	H16	108.835
H15	C5	H16	108.496

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

using model chemistry: HF/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	0.405
2	C	-0.461
3	C	-0.404
4	C	-0.583
5	C	-0.547
6	O	-0.531
7	H	0.187
8	H	0.242
9	H	0.210
10	H	0.220
11	H	0.208
12	H	0.211
13	H	0.201
14	H	0.213
15	H	0.225
16	H	0.203

	x	y	z	Total
	2.793	-0.696	0.910	3.019
CHELPG
AIM
ESP

	x	y	z
x	8.396	-0.351	0.325
y	-0.351	7.205	-0.234
z	0.325	-0.234	6.186

<r²>	203.433
(<r²>)^1/2	14.263

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

using model chemistry: HF/3-21G*

States and conformations

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