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	hartrees
Energy at 0K	-271.788596
Energy at 298.15K	-271.799316
HF Energy	-271.788596
Nuclear repulsion energy	240.652321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3010	15.18
2	A	3135	2999	27.98
3	A	3132	2996	23.40
4	A	3125	2989	38.45
5	A	3079	2945	17.26
6	A	3063	2930	16.35
7	A	3053	2921	23.86
8	A	3040	2908	28.66
9	A	3008	2878	16.50
10	A	2881	2756	112.40
11	A	1845	1764	209.02
12	A	1514	1448	4.54
13	A	1510	1445	7.40
14	A	1504	1439	7.87
15	A	1497	1432	11.62
16	A	1483	1419	0.12
17	A	1437	1374	9.74
18	A	1431	1369	4.68
19	A	1415	1353	2.44
20	A	1389	1329	3.63
21	A	1367	1307	2.07
22	A	1319	1262	1.92
23	A	1288	1232	0.35
24	A	1200	1148	1.57
25	A	1177	1126	3.50
26	A	1130	1081	2.93
27	A	1056	1010	0.06
28	A	1025	980	12.55
29	A	990	947	7.20
30	A	943	902	4.28
31	A	913	874	17.62
32	A	798	763	7.30
33	A	780	747	2.49
34	A	664	635	7.96
35	A	408	390	0.64
36	A	390	373	0.88
37	A	283	271	5.69
38	A	262	250	0.41
39	A	230	220	2.31
40	A	210	201	0.17
41	A	85	81	5.96
42	A	56	53	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	-1.378	-0.686	0.222
C2	-0.086	0.080	0.400
C3	1.041	-0.691	-0.301
C4	2.432	-0.152	0.009
C5	-0.212	1.527	-0.050
O6	-2.385	-0.248	-0.258
H7	-1.321	-1.751	0.532
H8	0.121	0.046	1.478
H9	0.991	-1.743	-0.005
H10	0.867	-0.661	-1.379
H11	3.196	-0.772	-0.460
H12	2.560	0.866	-0.360
H13	2.617	-0.146	1.084
H14	-0.378	1.580	-1.127
H15	-1.056	2.012	0.436
H16	0.692	2.086	0.188

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5123	2.4748	3.8532	2.5160	1.1985	1.1108	2.0881	2.6039	2.7576	4.6252	4.2724	4.1220	2.8199	2.7253	3.4599
C2	1.5123		1.5350	2.5589	1.5209	2.4138	2.2125	1.0975	2.1553	2.1507	3.4981	2.8632	2.7967	2.1605	2.1620	2.1627
C3	2.4748	1.5350		1.5237	2.5595	3.4551	2.7202	2.1337	1.0933	1.0929	2.1623	2.1758	2.1674	2.8024	3.4994	2.8418
C4	3.8532	2.5589	1.5237		3.1320	4.8256	4.1136	2.7455	2.1465	2.1529	1.0897	1.0896	1.0912	3.4905	4.1265	2.8408
C5	2.5160	1.5209	2.5595	3.1320		2.8136	3.5093	2.1539	3.4838	2.7781	4.1307	2.8662	3.4760	1.0901	1.0885	1.0891
O6	1.1985	2.4138	3.4551	4.8256	2.8136		2.0037	3.0626	3.7011	3.4651	5.6094	5.0700	5.1795	2.8503	2.7119	3.8877
H7	1.1108	2.2125	2.7202	4.1136	3.5093	2.0037		2.4906	2.3744	3.1036	4.7278	4.7655	4.2883	3.8389	3.7732	4.3472
H8	2.0881	1.0975	2.1337	2.7455	2.1539	3.0626	2.4906		2.4808	3.0364	3.7253	3.1620	2.5335	3.0635	2.5168	2.4808
H9	2.6039	2.1553	1.0933	2.1465	3.4838	3.7011	2.3744	2.4808		1.7529	2.4517	3.0643	2.5255	3.7644	4.2988	3.8456
H10	2.7576	2.1507	1.0929	2.1529	2.7781	3.4651	3.1036	3.0364	1.7529		2.5063	2.4972	3.0651	2.5764	3.7603	3.1681
H11	4.6252	3.4981	2.1623	1.0897	4.1307	5.6094	4.7278	3.7253	2.4517	2.5063		1.7593	1.7639	4.3299	5.1603	3.8548
H12	4.2724	2.8632	2.1758	1.0896	2.8662	5.0700	4.7655	3.1620	3.0643	2.4972	1.7593		1.7640	3.1192	3.8758	2.2980
H13	4.1220	2.7967	2.1674	1.0912	3.4760	5.1795	4.2883	2.5335	2.5255	3.0651	1.7639	1.7640		4.1026	4.3080	3.0807
H14	2.8199	2.1605	2.8024	3.4905	1.0901	2.8503	3.8389	3.0635	3.7644	2.5764	4.3299	3.1192	4.1026		1.7574	1.7686
H15	2.7253	2.1620	3.4994	4.1265	1.0885	2.7119	3.7732	2.5168	4.2988	3.7603	5.1603	3.8758	4.3080	1.7574		1.7667
H16	3.4599	2.1627	2.8418	2.8408	1.0891	3.8877	4.3472	2.4808	3.8456	3.1681	3.8548	2.2980	3.0807	1.7686	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.602	C1	C2	C5	112.092
C1	C2	H8	105.164	C2	C1	O6	125.459
C2	C1	H7	114.143	C2	C3	C4	113.560
C2	C3	H9	109.017	C2	C3	H10	108.686
C2	C5	H14	110.592	C2	C5	H15	110.813
C2	C5	H16	110.836	C3	C2	C5	113.763
C3	C2	H8	107.121	C3	C4	H11	110.566
C3	C4	H12	111.656	C3	C4	H13	110.879
C4	C3	H9	109.101	C4	C3	H10	109.634
C5	C2	H8	109.633	O6	C1	H7	120.332
H9	C3	H10	106.609	H11	C4	H12	107.663
H11	C4	H13	107.955	H12	C4	H13	107.972
H14	C5	H15	107.544	H14	C5	H16	108.498
H15	C5	H16	108.453

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

using model chemistry: wB97X-D/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	-0.112
2	C	0.550
3	C	-0.448
4	C	-0.977
5	C	-0.994
6	O	-0.818
7	H	0.354
8	H	0.346
9	H	0.279
10	H	0.247
11	H	0.229
12	H	0.296
13	H	0.257
14	H	0.290
15	H	0.234
16	H	0.267

	x	y	z	Total
	2.757	-0.513	0.878	2.938
CHELPG
AIM
ESP

	x	y	z
x	11.178	-0.169	0.275
y	-0.169	9.660	-0.229
z	0.275	-0.229	8.278

<r²>	202.538
(<r²>)^1/2	14.232

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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