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	hartrees
Energy at 0K	-271.639283
Energy at 298.15K	-271.650041
HF Energy	-271.276203
Nuclear repulsion energy	240.229420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3018	17.55
2	A	3132	3010	22.66
3	A	3126	3004	29.71
4	A	3117	2995	32.47
5	A	3069	2949	18.86
6	A	3062	2943	14.50
7	A	3050	2931	23.13
8	A	3033	2915	26.43
9	A	2996	2879	17.01
10	A	2893	2780	110.24
11	A	1772	1703	177.35
12	A	1523	1463	3.52
13	A	1517	1458	9.95
14	A	1511	1452	5.22
15	A	1506	1447	7.88
16	A	1498	1439	0.24
17	A	1435	1379	9.09
18	A	1426	1371	1.31
19	A	1414	1359	2.01
20	A	1385	1331	5.86
21	A	1366	1313	1.03
22	A	1321	1269	2.61
23	A	1283	1233	0.85
24	A	1203	1156	1.43
25	A	1170	1125	3.09
26	A	1125	1082	3.11
27	A	1050	1009	0.12
28	A	1022	982	11.82
29	A	986	947	7.15
30	A	944	907	2.04
31	A	910	874	19.68
32	A	795	764	5.66
33	A	782	752	2.34
34	A	664	638	7.49
35	A	404	388	0.90
36	A	388	373	0.62
37	A	288	276	4.87
38	A	268	257	0.43
39	A	229	221	2.49
40	A	197	189	0.39
41	A	94	90	3.05
42	A	75	72	4.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.695	0.225
C2	-0.085	0.085	0.396
C3	1.048	-0.676	-0.317
C4	2.443	-0.156	0.018
C5	-0.232	1.533	-0.050
O6	-2.390	-0.265	-0.255
H7	-1.313	-1.746	0.571
H8	0.131	0.047	1.473
H9	0.989	-1.733	-0.049
H10	0.880	-0.619	-1.395
H11	3.206	-0.753	-0.479
H12	2.575	0.877	-0.300
H13	2.628	-0.203	1.091
H14	-0.417	1.585	-1.123
H15	-1.074	2.009	0.448
H16	0.666	2.104	0.173

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5102	2.4744	3.8527	2.5149	1.2092	1.1087	2.0856	2.5884	2.7704	4.6269	4.2759	4.1170	2.8132	2.7285	3.4596
C2	1.5102		1.5399	2.5672	1.5221	2.4211	2.2123	1.0983	2.1584	2.1536	3.5072	2.8614	2.8154	2.1603	2.1635	2.1655
C3	2.4744	1.5399		1.5259	2.5667	3.4628	2.7401	2.1370	1.0929	1.0927	2.1658	2.1782	2.1690	2.8116	3.5064	2.8485
C4	3.8527	2.5672	1.5259		3.1642	4.8417	4.1159	2.7392	2.1467	2.1577	1.0892	1.0886	1.0906	3.5368	4.1519	2.8788
C5	2.5149	1.5221	2.5667	3.1642		2.8165	3.5084	2.1585	3.4871	2.7712	4.1512	2.8939	3.5354	1.0895	1.0879	1.0879
O6	1.2092	2.4211	3.4628	4.8417	2.8165		2.0092	3.0721	3.6895	3.4809	5.6219	5.0953	5.1960	2.8408	2.7201	3.8910
H7	1.1087	2.2123	2.7401	4.1159	3.5084	2.0092		2.4725	2.3835	3.1535	4.7446	4.7706	4.2642	3.8433	3.7649	4.3477
H8	2.0856	1.0983	2.1370	2.7392	2.1585	3.0721	2.4725		2.4942	3.0383	3.7293	3.1314	2.5386	3.0661	2.5199	2.4914
H9	2.5884	2.1584	1.0929	2.1467	3.4871	3.6895	2.3835	2.4942		1.7509	2.4626	3.0652	2.5161	3.7604	4.3019	3.8576
H10	2.7704	2.1536	1.0927	2.1577	2.7712	3.4809	3.1535	3.0383	1.7509		2.5041	2.5132	3.0684	2.5722	3.7583	3.1505
H11	4.6269	3.5072	2.1658	1.0892	4.1512	5.6219	4.7446	3.7293	2.4626	2.5041		1.7570	1.7615	4.3598	5.1776	3.8782
H12	4.2759	2.8614	2.1782	1.0886	2.8939	5.0953	4.7706	3.1314	3.0652	2.5132	1.7570		1.7619	3.1832	3.8934	2.3183
H13	4.1170	2.8154	2.1690	1.0906	3.5354	5.1960	4.2642	2.5386	2.5161	3.0684	1.7615	1.7619		4.1680	4.3603	3.1647
H14	2.8132	2.1603	2.8116	3.5368	1.0895	2.8408	3.8433	3.0661	3.7604	2.5722	4.3598	3.1832	4.1680		1.7547	1.7671
H15	2.7285	2.1635	3.5064	4.1519	1.0879	2.7201	3.7649	2.5199	4.3019	3.7583	5.1776	3.8934	4.3603	1.7547		1.7644
H16	3.4596	2.1655	2.8485	2.8788	1.0879	3.8910	4.3477	2.4914	3.8576	3.1505	3.8782	2.3183	3.1647	1.7671	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.430	C1	C2	C5	112.070
C1	C2	H8	105.075	C2	C1	O6	125.461
C2	C1	H7	114.418	C2	C3	C4	113.721
C2	C3	H9	108.951	C2	C3	H10	108.586
C2	C5	H14	110.531	C2	C5	H15	110.879
C2	C5	H16	111.046	C3	C2	C5	113.907
C3	C2	H8	107.003	C3	C4	H11	110.722
C3	C4	H12	111.757	C3	C4	H13	110.895
C4	C3	H9	108.996	C4	C3	H10	109.862
C5	C2	H8	109.866	O6	C1	H7	120.117
H9	C3	H10	106.469	H11	C4	H12	107.569
H11	C4	H13	107.826	H12	C4	H13	107.909
H14	C5	H15	107.391	H14	C5	H16	108.501
H15	C5	H16	108.374

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.243
2	C	0.557
3	C	-0.394
4	C	-0.867
5	C	-0.853
6	O	-0.715
7	H	0.377
8	H	0.320
9	H	0.220
10	H	0.213
11	H	0.227
12	H	0.265
13	H	0.210
14	H	0.242
15	H	0.213
16	H	0.230

	x	y	z	Total
	2.731	-0.455	0.895	2.910
CHELPG
AIM
ESP

	x	y	z
x	11.323	-0.172	0.291
y	-0.172	9.706	-0.251
z	0.291	-0.251	8.326

<r²>	203.460
(<r²>)^1/2	14.264

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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