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	hartrees
Energy at 0K	-50.173982
Energy at 298.15K	-50.184626
HF Energy	-50.173982
Nuclear repulsion energy	132.654853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3018	31.45
2	A	3088	3010	43.23
3	A	3079	3000	66.19
4	A	3068	2990	60.40
5	A	3022	2945	25.94
6	A	3003	2926	19.25
7	A	2986	2909	29.89
8	A	2974	2899	58.77
9	A	2940	2865	35.31
10	A	2893	2819	102.56
11	A	1668	1625	151.52
12	A	1531	1492	5.63
13	A	1525	1486	12.97
14	A	1519	1480	5.42
15	A	1514	1475	9.12
16	A	1509	1470	0.51
17	A	1439	1402	9.87
18	A	1432	1396	9.34
19	A	1409	1373	1.39
20	A	1377	1342	5.17
21	A	1347	1312	1.54
22	A	1312	1279	3.41
23	A	1280	1247	0.61
24	A	1198	1167	1.23
25	A	1159	1130	2.97
26	A	1119	1090	4.09
27	A	1043	1017	0.12
28	A	1018	992	11.11
29	A	985	960	12.21
30	A	930	906	2.26
31	A	899	876	19.52
32	A	794	774	5.30
33	A	768	749	3.45
34	A	648	632	9.23
35	A	400	390	1.18
36	A	381	372	0.85
37	A	278	271	6.28
38	A	259	253	0.75
39	A	218	212	2.51
40	A	180	175	0.71
41	A	84	82	3.37
42	A	70	68	4.77

Atom	x (Å)	y (Å)	z (Å)
C1	-1.379	-0.720	0.218
C2	-0.084	0.080	0.394
C3	1.080	-0.680	-0.330
C4	2.492	-0.149	0.030
C5	-0.248	1.552	-0.055
O6	-2.450	-0.263	-0.238
H7	-1.324	-1.789	0.525
H8	0.137	0.047	1.478
H9	1.027	-1.750	-0.072
H10	0.924	-0.612	-1.418
H11	3.267	-0.742	-0.473
H12	2.624	0.897	-0.275
H13	2.671	-0.210	1.113
H14	-0.430	1.610	-1.136
H15	-1.104	2.020	0.444
H16	0.651	2.136	0.178

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5326	2.5205	3.9176	2.5533	1.2509	1.1127	2.1159	2.6330	2.8274	4.6975	4.3459	4.1796	2.8577	2.7630	3.5045
C2	1.5326		1.5681	2.6116	1.5476	2.4731	2.2466	1.1073	2.1908	2.1859	3.5578	2.9070	2.8626	2.1908	2.1919	2.1939
C3	2.5205	1.5681		1.5506	2.6118	3.5564	2.7827	2.1658	1.1020	1.1009	2.1921	2.2074	2.1991	2.8585	3.5580	2.8936
C4	3.9176	2.6116	1.5506		3.2255	4.9507	4.1830	2.7712	2.1727	2.1841	1.0982	1.0973	1.0996	3.6034	4.2194	2.9378
C5	2.5533	1.5476	2.6118	3.2255		2.8603	3.5575	2.1825	3.5393	2.8129	4.2176	2.9537	3.6041	1.0977	1.0960	1.0965
O6	1.2509	2.4731	3.5564	4.9507	2.8603		2.0438	3.1208	3.7851	3.5914	5.7421	5.2055	5.2973	2.8979	2.7366	3.9429
H7	1.1127	2.2466	2.7827	4.1830	3.5575	2.0438		2.5331	2.4259	3.1959	4.8138	4.8418	4.3364	3.8869	3.8154	4.4072
H8	2.1159	1.1073	2.1658	2.7712	2.1825	3.1208	2.5331		2.5347	3.0729	3.7718	3.1594	2.5732	3.0979	2.5496	2.5132
H9	2.6330	2.1908	1.1020	2.1727	3.5393	3.7851	2.4259	2.5347		1.7657	2.4892	3.0982	2.5457	3.8130	4.3606	3.9120
H10	2.8274	2.1859	1.1009	2.1841	2.8129	3.5914	3.1959	3.0729	1.7657		2.5298	2.5442	3.1020	2.6165	3.8084	3.1896
H11	4.6975	3.5578	2.1921	1.0982	4.2176	5.7421	4.8138	3.7718	2.4892	2.5298		1.7713	1.7760	4.4307	5.2510	3.9434
H12	4.3459	2.9070	2.2074	1.0973	2.9537	5.2055	4.8418	3.1594	3.0982	2.5442	1.7713		1.7764	3.2515	3.9595	2.3739
H13	4.1796	2.8626	2.1991	1.0996	3.6041	5.2973	4.3364	2.5732	2.5457	3.1020	1.7760	1.7764		4.2408	4.4354	3.2343
H14	2.8577	2.1908	2.8585	3.6034	1.0977	2.8979	3.8869	3.0979	3.8130	2.6165	4.4307	3.2515	4.2408		1.7663	1.7807
H15	2.7630	2.1919	3.5580	4.2194	1.0960	2.7366	3.8154	2.5496	4.3606	3.8084	5.2510	3.9595	4.4354	1.7663		1.7787
H16	3.5045	2.1939	2.8936	2.9378	1.0965	3.9429	4.4072	2.5132	3.9120	3.1896	3.9434	2.3739	3.2343	1.7807	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.754	C1	C2	C5	111.985
C1	C2	H8	105.416	C2	C1	O6	125.063
C2	C1	H7	115.352	C2	C3	C4	113.734
C2	C3	H9	109.023	C2	C3	H10	108.709
C2	C5	H14	110.679	C2	C5	H15	110.863
C2	C5	H16	110.999	C3	C2	C5	113.917
C3	C2	H8	106.834	C3	C4	H11	110.540
C3	C4	H12	111.812	C3	C4	H13	111.017
C4	C3	H9	108.815	C4	C3	H10	109.754
C5	C2	H8	109.467	O6	C1	H7	119.584
H9	C3	H10	106.558	H11	C4	H12	107.567
H11	C4	H13	107.818	H12	C4	H13	107.921
H14	C5	H15	107.247	H14	C5	H16	108.492
H15	C5	H16	108.439

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

using model chemistry: B3LYP/CEP-121G

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	-0.069
2	C	0.060
3	C	-0.238
4	C	-0.491
5	C	-0.539
6	O	-0.146
7	H	0.088
8	H	0.139
9	H	0.137
10	H	0.141
11	H	0.153
12	H	0.154
13	H	0.144
14	H	0.154
15	H	0.166
16	H	0.147

	x	y	z	Total
	3.065	-0.561	0.944	3.256
CHELPG
AIM
ESP

	x	y	z
x	10.446	-0.350	0.336
y	-0.350	8.911	-0.289
z	0.336	-0.289	7.658

<r²>	171.844
(<r²>)^1/2	13.109

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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