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	hartrees
Energy at 0K	-271.737593
Energy at 298.15K	-271.748290
HF Energy	-271.737593
Nuclear repulsion energy	239.940048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3031	16.39
2	A	3152	3020	22.44
3	A	3145	3014	30.69
4	A	3137	3006	34.86
5	A	3089	2960	18.24
6	A	3071	2943	15.31
7	A	3057	2930	25.72
8	A	3047	2920	28.45
9	A	3005	2879	18.01
10	A	2897	2777	112.67
11	A	1828	1752	203.93
12	A	1487	1425	3.67
13	A	1483	1421	11.96
14	A	1477	1415	5.49
15	A	1471	1409	8.77
16	A	1465	1404	1.00
17	A	1420	1361	8.74
18	A	1401	1342	3.84
19	A	1394	1336	3.71
20	A	1364	1308	3.11
21	A	1353	1297	2.07
22	A	1300	1246	2.51
23	A	1260	1208	0.65
24	A	1190	1140	2.02
25	A	1172	1123	2.86
26	A	1119	1072	1.55
27	A	1057	1013	0.36
28	A	1019	977	13.60
29	A	970	930	7.17
30	A	939	900	9.07
31	A	916	878	13.45
32	A	798	765	6.22
33	A	775	743	2.60
34	A	659	632	7.64
35	A	404	387	0.85
36	A	389	372	0.82
37	A	281	269	5.41
38	A	265	254	0.48
39	A	224	214	2.49
40	A	189	181	0.43
41	A	90	86	3.45
42	A	73	70	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.697	0.209
C2	-0.087	0.082	0.385
C3	1.054	-0.678	-0.313
C4	2.444	-0.151	0.023
C5	-0.230	1.531	-0.052
O6	-2.399	-0.259	-0.239
H7	-1.308	-1.766	0.532
H8	0.116	0.039	1.471
H9	0.997	-1.740	-0.035
H10	0.892	-0.634	-1.401
H11	3.217	-0.762	-0.459
H12	2.583	0.882	-0.316
H13	2.624	-0.177	1.107
H14	-0.394	1.594	-1.135
H15	-1.089	2.003	0.437
H16	0.668	2.108	0.196

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5093	2.4772	3.8544	2.5155	1.2071	1.1177	2.0823	2.5953	2.7750	4.6328	4.2869	4.1235	2.8293	2.7243	3.4656
C2	1.5093		1.5380	2.5668	1.5202	2.4188	2.2197	1.1064	2.1612	2.1582	3.5123	2.8741	2.8169	2.1658	2.1673	2.1699
C3	2.4772	1.5380		1.5236	2.5682	3.4792	2.7344	2.1393	1.1003	1.1002	2.1690	2.1843	2.1747	2.8171	3.5130	2.8580
C4	3.8544	2.5668	1.5236		3.1598	4.8509	4.1158	2.7475	2.1502	2.1605	1.0969	1.0965	1.0984	3.5276	4.1582	2.8789
C5	2.5155	1.5202	2.5682	3.1598		2.8182	3.5174	2.1605	3.4940	2.7866	4.1598	2.8992	3.5221	1.0970	1.0953	1.0955
O6	1.2071	2.4188	3.4792	4.8509	2.8182		2.0138	3.0559	3.7104	3.5105	5.6424	5.1117	5.2002	2.8731	2.6997	3.8978
H7	1.1177	2.2197	2.7344	4.1158	3.5174	2.0138		2.4833	2.3732	3.1394	4.7391	4.7824	4.2789	3.8604	3.7764	4.3611
H8	2.0823	1.1064	2.1393	2.7475	2.1605	3.0559	2.4833		2.4915	3.0498	3.7387	3.1609	2.5428	3.0778	2.5260	2.4921
H9	2.5953	2.1612	1.1003	2.1502	3.4940	3.7104	2.3732	2.4915		1.7609	2.4629	3.0781	2.5284	3.7772	4.3111	3.8693
H10	2.7750	2.1582	1.1002	2.1605	2.7866	3.5105	3.1394	3.0498	1.7609		2.5112	2.5168	3.0809	2.5869	3.7757	3.1810
H11	4.6328	3.5123	2.1690	1.0969	4.1598	5.6424	4.7391	3.7387	2.4629	2.5112		1.7678	1.7731	4.3648	5.1948	3.8941
H12	4.2869	2.8741	2.1843	1.0965	2.8992	5.1117	4.7824	3.1609	3.0781	2.5168	1.7678		1.7744	3.1694	3.9126	2.3313
H13	4.1235	2.8169	2.1747	1.0984	3.5221	5.2002	4.2789	2.5428	2.5284	3.0809	1.7731	1.7744		4.1561	4.3572	3.1428
H14	2.8293	2.1658	2.8171	3.5276	1.0970	2.8731	3.8604	3.0778	3.7772	2.5869	4.3648	3.1694	4.1561		1.7664	1.7788
H15	2.7243	2.1673	3.5130	4.1582	1.0953	2.6997	3.7764	2.5260	4.3111	3.7757	5.1948	3.9126	4.3572	1.7664		1.7759
H16	3.4656	2.1699	2.8580	2.8789	1.0955	3.8978	4.3611	2.4921	3.8693	3.1810	3.8941	2.3313	3.1428	1.7788	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.761	C1	C2	C5	112.266
C1	C2	H8	104.462	C2	C1	O6	125.488
C2	C1	H7	114.515	C2	C3	C4	113.934
C2	C3	H9	108.869	C2	C3	H10	108.642
C2	C5	H14	110.647	C2	C5	H15	110.873
C2	C5	H16	111.068	C3	C2	C5	114.227
C3	C2	H8	106.859	C3	C4	H11	110.678
C3	C4	H12	111.918	C3	C4	H13	111.037
C4	C3	H9	109.000	C4	C3	H10	109.805
C5	C2	H8	109.680	O6	C1	H7	119.997
H9	C3	H10	106.310	H11	C4	H12	107.405
H11	C4	H13	107.741	H12	C4	H13	107.881
H14	C5	H15	107.364	H14	C5	H16	108.452
H15	C5	H16	108.312

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.997
2	C	-0.393
3	C	0.759
4	C	0.394
5	C	0.644
6	O	-0.555
7	H	-0.229
8	H	-0.248
9	H	-0.361
10	H	-0.232
11	H	-0.132
12	H	-0.150
13	H	-0.117
14	H	-0.080
15	H	-0.139
16	H	-0.158

	x	y	z	Total
	2.798	-0.465	0.860	2.964
CHELPG
AIM
ESP

	x	y	z
x	11.367	-0.176	0.281
y	-0.176	9.741	-0.237
z	0.281	-0.237	8.303

<r²>	203.725
(<r²>)^1/2	14.273

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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