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	hartrees
Energy at 0K	-268.195500
Energy at 298.15K	-268.205486
HF Energy	-268.195500
Nuclear repulsion energy	232.376087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3126	2.02
2	A	3377	3124	5.34
3	A	3374	3122	2.11
4	A	3370	3118	3.45
5	A	3327	3078	3.39
6	A	3226	2985	5.99
7	A	3216	2976	6.56
8	A	3213	2973	0.81
9	A	3210	2970	2.98
10	A	2990	2766	67.65
11	A	1758	1627	38.41
12	A	1653	1529	1.83
13	A	1647	1524	3.13
14	A	1641	1518	2.36
15	A	1637	1514	4.24
16	A	1622	1501	0.19
17	A	1532	1418	0.36
18	A	1524	1410	1.24
19	A	1454	1345	9.18
20	A	1442	1334	6.65
21	A	1403	1298	8.37
22	A	1362	1261	0.17
23	A	1335	1235	1.92
24	A	1245	1152	1.52
25	A	1189	1100	2.89
26	A	1140	1054	5.65
27	A	1077	997	0.27
28	A	1049	971	3.81
29	A	1023	947	9.90
30	A	911	843	9.04
31	A	895	828	10.54
32	A	821	760	5.09
33	A	779	721	3.95
34	A	635	588	4.25
35	A	401	371	0.93
36	A	370	342	0.27
37	A	254	235	0.50
38	A	245	227	1.08
39	A	207	192	0.67
40	A	165	153	0.26
41	A	82	76	0.20
42	A	56	52	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.426	-0.733	0.214
C2	-0.068	0.080	0.406
C3	1.102	-0.682	-0.345
C4	2.532	-0.159	0.036
C5	-0.238	1.570	-0.058
O6	-2.507	-0.256	-0.235
H7	-1.321	-1.824	0.531
H8	0.158	0.058	1.500
H9	1.036	-1.764	-0.094
H10	0.952	-0.587	-1.443
H11	3.307	-0.752	-0.492
H12	2.657	0.904	-0.247
H13	2.705	-0.253	1.127
H14	-0.430	1.617	-1.149
H15	-1.097	2.037	0.465
H16	0.673	2.159	0.166

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5943	2.5897	4.0035	2.6059	1.2637	1.1411	2.1885	2.6869	2.9026	4.7854	4.4238	4.2582	2.8934	2.8003	3.5745
C2	1.5943		1.5850	2.6371	1.5697	2.5436	2.2831	1.1180	2.2065	2.2141	3.5898	2.9214	2.8850	2.2157	2.2112	2.2207
C3	2.5897	1.5850		1.5695	2.6358	3.6352	2.8186	2.2003	1.1131	1.1122	2.2109	2.2238	2.2184	2.8774	3.5886	2.9184
C4	4.0035	2.6371	1.5695		3.2666	5.0469	4.2267	2.7973	2.1979	2.2057	1.1090	1.1080	1.1088	3.6518	4.2629	2.9745
C5	2.6059	1.5697	2.6358	3.2666		2.9180	3.6115	2.2072	3.5693	2.8259	4.2593	2.9767	3.6593	1.1084	1.1086	1.1080
O6	1.2637	2.5436	3.6352	5.0469	2.9180		2.1097	3.1957	3.8527	3.6786	5.8401	5.2929	5.3870	2.9417	2.7812	4.0136
H7	1.1411	2.2831	2.8186	4.2267	3.6115	2.1097		2.5829	2.4393	3.2552	4.8597	4.8869	4.3632	3.9316	3.8679	4.4702
H8	2.1885	1.1180	2.2003	2.7973	2.2072	3.1957	2.5829		2.5749	3.1156	3.8126	3.1648	2.5928	3.1295	2.5615	2.5422
H9	2.6869	2.2065	1.1131	2.1979	3.5693	3.8527	2.4393	2.5749		1.7926	2.5182	3.1264	2.5613	3.8335	4.3937	3.9488
H10	2.9026	2.2141	1.1122	2.2057	2.8259	3.6786	3.2552	3.1156	1.7926		2.5445	2.5612	3.1287	2.6184	3.8366	3.1948
H11	4.7854	3.5898	2.2109	1.1090	4.2593	5.8401	4.8597	3.8126	2.5182	2.5445		1.7955	1.7977	4.4732	5.2989	3.9801
H12	4.4238	2.9214	2.2238	1.1080	2.9767	5.2929	4.8869	3.1648	3.1264	2.5612	1.7955		1.7978	3.2948	3.9852	2.3837
H13	4.2582	2.8850	2.2184	1.1088	3.6593	5.3870	4.3632	2.5928	2.5613	3.1287	1.7977	1.7978		4.3024	4.4873	3.2976
H14	2.8934	2.2157	2.8774	3.6518	1.1084	2.9417	3.9316	3.1295	3.8335	2.6184	4.4732	3.2948	4.3024		1.7953	1.8000
H15	2.8003	2.2112	3.5886	4.2629	1.1086	2.7812	3.8679	2.5615	4.3937	3.8366	5.2989	3.9852	4.4873	1.7953		1.7993
H16	3.5745	2.2207	2.9184	2.9745	1.1080	4.0136	4.4702	2.5422	3.9488	3.1948	3.9801	2.3837	3.2976	1.8000	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.083	C1	C2	C5	110.893
C1	C2	H8	106.253	C2	C1	O6	125.350
C2	C1	H7	112.096	C2	C3	C4	113.439
C2	C3	H9	108.464	C2	C3	H10	109.090
C2	C5	H14	110.469	C2	C5	H15	110.107
C2	C5	H16	110.885	C3	C2	C5	113.337
C3	C2	H8	107.725	C3	C4	H11	110.078
C3	C4	H12	111.140	C3	C4	H13	110.671
C4	C3	H9	108.845	C4	C3	H10	109.490
C5	C2	H8	109.260	O6	C1	H7	122.554
H9	C3	H10	107.329	H11	C4	H12	108.168
H11	C4	H13	108.310	H12	C4	H13	108.384
H14	C5	H15	108.155	H14	C5	H16	108.613
H15	C5	H16	108.539

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

using model chemistry: BLYP/STO-3G

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	0.078
2	C	-0.064
3	C	-0.126
4	C	-0.212
5	C	-0.214
6	O	-0.156
7	H	0.049
8	H	0.072
9	H	0.067
10	H	0.070
11	H	0.073
12	H	0.072
13	H	0.070
14	H	0.074
15	H	0.076
16	H	0.072

	x	y	z	Total
	1.450	-0.315	0.458	1.553
CHELPG
AIM
ESP

	x	y	z
x	5.687	-0.110	0.252
y	-0.110	4.416	-0.173
z	0.252	-0.173	3.641

<r²>	213.709
(<r²>)^1/2	14.619

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

using model chemistry: BLYP/STO-3G

States and conformations

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