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	hartrees
Energy at 0K	-270.207564
Energy at 298.15K	-270.218400
HF Energy	-270.207564
Nuclear repulsion energy	239.425689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3013	11.05
2	A	3169	3003	17.88
3	A	3164	2999	29.85
4	A	3157	2992	25.62
5	A	3121	2958	8.97
6	A	3095	2933	10.65
7	A	3084	2923	15.75
8	A	3073	2912	24.41
9	A	3063	2903	7.67
10	A	2933	2780	114.86
11	A	1784	1691	99.78
12	A	1580	1498	7.37
13	A	1570	1488	13.80
14	A	1567	1485	19.85
15	A	1564	1483	5.70
16	A	1548	1467	0.34
17	A	1481	1404	19.86
18	A	1471	1395	11.68
19	A	1459	1383	0.18
20	A	1412	1338	3.03
21	A	1385	1312	1.80
22	A	1354	1283	4.54
23	A	1323	1254	1.12
24	A	1229	1165	1.64
25	A	1189	1127	3.98
26	A	1159	1099	5.85
27	A	1064	1009	3.01
28	A	1046	991	5.07
29	A	1025	972	24.45
30	A	975	924	1.99
31	A	920	872	20.57
32	A	825	782	7.57
33	A	801	759	4.41
34	A	677	642	6.41
35	A	423	401	0.87
36	A	404	383	0.89
37	A	307	291	7.09
38	A	272	258	1.09
39	A	233	221	2.92
40	A	194	184	0.32
41	A	93	88	3.92
42	A	69	65	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.374	-0.701	0.204
C2	-0.078	0.060	0.416
C3	1.059	-0.692	-0.310
C4	2.448	-0.122	0.010
C5	-0.234	1.505	-0.051
O6	-2.405	-0.228	-0.247
H7	-1.298	-1.762	0.521
H8	0.137	0.028	1.497
H9	1.028	-1.752	-0.021
H10	0.877	-0.645	-1.391
H11	3.228	-0.721	-0.473
H12	2.545	0.909	-0.345
H13	2.629	-0.132	1.092
H14	-0.408	1.534	-1.132
H15	-1.091	1.975	0.438
H16	0.663	2.087	0.177

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5177	2.4863	3.8707	2.4965	1.2209	1.1106	2.1183	2.6314	2.7591	4.6511	4.2719	4.1390	2.7770	2.7011	3.4532
C2	1.5177		1.5442	2.5652	1.5269	2.4369	2.1953	1.1023	2.1671	2.1619	3.5110	2.8599	2.7962	2.1626	2.1668	2.1717
C3	2.4863	1.5442		1.5357	2.5622	3.4953	2.7180	2.1519	1.0986	1.0974	2.1752	2.1846	2.1775	2.7894	3.5066	2.8493
C4	3.8707	2.5652	1.5357		3.1376	4.8614	4.1210	2.7517	2.1618	2.1694	1.0951	1.0945	1.0961	3.4934	4.1364	2.8453
C5	2.4965	1.5269	2.5622	3.1376		2.7853	3.4839	2.1716	3.4928	2.7659	4.1368	2.8569	3.4898	1.0948	1.0937	1.0934
O6	1.2209	2.4369	3.4953	4.8614	2.7853		2.0425	3.0938	3.7629	3.5004	5.6587	5.0797	5.2095	2.8063	2.6552	3.8672
H7	1.1106	2.1953	2.7180	4.1210	3.4839	2.0425		2.4934	2.3880	3.1037	4.7486	4.7590	4.2892	3.7933	3.7442	4.3339
H8	2.1183	1.1023	2.1519	2.7517	2.1716	3.0938	2.4934		2.5030	3.0558	3.7402	3.1563	2.5290	3.0778	2.5339	2.5014
H9	2.6314	2.1671	1.0986	2.1618	3.4928	3.7629	2.3880	2.5030		1.7675	2.4706	3.0794	2.5342	3.7535	4.3118	3.8613
H10	2.7591	2.1619	1.0974	2.1694	2.7659	3.5004	3.1037	3.0558	1.7675		2.5249	2.5080	3.0812	2.5424	3.7529	3.1575
H11	4.6511	3.5110	2.1752	1.0951	4.1368	5.6587	4.7486	3.7402	2.4706	2.5249		1.7715	1.7755	4.3283	5.1722	3.8581
H12	4.2719	2.8599	2.1846	1.0945	2.8569	5.0797	4.7590	3.1563	3.0794	2.5080	1.7715		1.7757	3.1190	3.8694	2.2808
H13	4.1390	2.7962	2.1775	1.0961	3.4898	5.2095	4.2892	2.5290	2.5342	3.0812	1.7755	1.7757		4.1155	4.3248	3.1021
H14	2.7770	2.1626	2.7894	3.4934	1.0948	2.8063	3.7933	3.0778	3.7535	2.5424	4.3283	3.1190	4.1155		1.7684	1.7797
H15	2.7011	2.1668	3.5066	4.1364	1.0937	2.6552	3.7442	2.5339	4.3118	3.7529	5.1722	3.8694	4.3248	1.7684		1.7774
H16	3.4532	2.1717	2.8493	2.8453	1.0934	3.8672	4.3339	2.5014	3.8613	3.1575	3.8581	2.2808	3.1021	1.7797	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.585	C1	C2	C5	110.164
C1	C2	H8	106.828	C2	C1	O6	125.357
C2	C1	H7	112.363	C2	C3	C4	112.791
C2	C3	H9	109.008	C2	C3	H10	108.674
C2	C5	H14	110.062	C2	C5	H15	110.460
C2	C5	H16	110.869	C3	C2	C5	113.084
C3	C2	H8	107.632	C3	C4	H11	110.425
C3	C4	H12	111.204	C3	C4	H13	110.549
C4	C3	H9	109.173	C4	C3	H10	109.837
C5	C2	H8	110.320	O6	C1	H7	122.276
H9	C3	H10	107.199	H11	C4	H12	108.004
H11	C4	H13	108.246	H12	C4	H13	108.313
H14	C5	H15	107.811	H14	C5	H16	108.847
H15	C5	H16	108.716

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

using model chemistry: wB97X-D/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	0.295
2	C	-0.403
3	C	-0.404
4	C	-0.607
5	C	-0.582
6	O	-0.431
7	H	0.174
8	H	0.237
9	H	0.210
10	H	0.219
11	H	0.214
12	H	0.215
13	H	0.207
14	H	0.216
15	H	0.230
16	H	0.208

	x	y	z	Total
	2.518	-0.553	0.740	2.682
CHELPG
AIM
ESP

	x	y	z
x	8.681	-0.295	0.292
y	-0.295	7.487	-0.221
z	0.292	-0.221	6.306

<r²>	203.523
(<r²>)^1/2	14.266

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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