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	hartrees
Energy at 0K	-271.485708
Energy at 298.15K	-271.496243
HF Energy	-271.485708
Nuclear repulsion energy	238.501388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3036	16.87
2	A	3052	3024	23.29
3	A	3045	3017	31.30
4	A	3038	3010	36.49
5	A	2984	2957	21.01
6	A	2982	2955	14.39
7	A	2968	2941	25.89
8	A	2948	2921	28.21
9	A	2898	2871	17.45
10	A	2747	2722	150.99
11	A	1758	1742	172.76
12	A	1459	1446	4.94
13	A	1452	1439	11.67
14	A	1448	1435	6.67
15	A	1442	1429	10.08
16	A	1433	1420	0.57
17	A	1374	1361	8.66
18	A	1365	1353	3.13
19	A	1352	1340	4.61
20	A	1320	1308	6.17
21	A	1305	1293	0.91
22	A	1261	1250	3.63
23	A	1221	1210	1.38
24	A	1152	1142	2.29
25	A	1128	1118	3.10
26	A	1082	1072	1.52
27	A	1018	1009	0.07
28	A	986	977	14.07
29	A	946	938	9.30
30	A	907	899	8.17
31	A	878	870	20.45
32	A	770	763	7.51
33	A	758	751	2.64
34	A	638	632	5.21
35	A	393	389	1.13
36	A	379	376	0.51
37	A	275	273	5.04
38	A	260	258	0.45
39	A	219	217	1.88
40	A	178	177	0.53
41	A	91	90	1.64
42	A	75	74	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.711	0.199
C2	-0.085	0.081	0.375
C3	1.072	-0.668	-0.327
C4	2.466	-0.149	0.039
C5	-0.248	1.538	-0.057
O6	-2.421	-0.265	-0.216
H7	-1.281	-1.795	0.489
H8	0.122	0.034	1.467
H9	1.007	-1.742	-0.073
H10	0.921	-0.601	-1.419
H11	3.248	-0.738	-0.463
H12	2.603	0.902	-0.257
H13	2.641	-0.216	1.125
H14	-0.415	1.601	-1.144
H15	-1.120	1.995	0.431
H16	0.642	2.134	0.192

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5201	2.4989	3.8804	2.5261	1.2139	1.1266	2.0953	2.6061	2.8077	4.6660	4.3124	4.1467	2.8391	2.7267	3.4840
C2	1.5201		1.5473	2.5831	1.5281	2.4344	2.2281	1.1119	2.1721	2.1678	3.5334	2.8809	2.8430	2.1741	2.1761	2.1848
C3	2.4989	1.5473		1.5317	2.5850	3.5179	2.7334	2.1478	1.1051	1.1046	2.1815	2.1940	2.1852	2.8335	3.5316	2.8817
C4	3.8804	2.5831	1.5317		3.1966	4.8947	4.1169	2.7501	2.1625	2.1718	1.1007	1.1005	1.1022	3.5722	4.1962	2.9256
C5	2.5261	1.5281	2.5850	3.1966		2.8283	3.5320	2.1727	3.5116	2.7923	4.1913	2.9279	3.5808	1.1011	1.0992	1.0994
O6	1.2139	2.4344	3.5179	4.8947	2.8283		2.0341	3.0641	3.7354	3.5682	5.6942	5.1580	5.2369	2.8932	2.6868	3.9118
H7	1.1266	2.2281	2.7334	4.1169	3.5320	2.0341		2.5042	2.3566	3.1492	4.7472	4.7870	4.2752	3.8669	3.7939	4.3841
H8	2.0953	1.1119	2.1478	2.7501	2.1727	3.0641	2.5042		2.5114	3.0612	3.7539	3.1433	2.5541	3.0918	2.5416	2.5105
H9	2.6061	2.1721	1.1051	2.1625	3.5116	3.7354	2.3566	2.5114		1.7669	2.4863	3.0933	2.5358	3.7875	4.3291	3.9014
H10	2.8077	2.1678	1.1046	2.1718	2.7923	3.5682	3.1492	3.0612	1.7669		2.5194	2.5368	3.0952	2.5906	3.7855	3.1861
H11	4.6660	3.5334	2.1815	1.1007	4.1913	5.6942	4.7472	3.7539	2.4863	2.5194		1.7739	1.7786	4.3992	5.2297	3.9328
H12	4.3124	2.8809	2.1940	1.1005	2.9279	5.1580	4.7870	3.1433	3.0933	2.5368	1.7739		1.7789	3.2221	3.9410	2.3591
H13	4.1467	2.8430	2.1852	1.1022	3.5808	5.2369	4.2752	2.5541	2.5358	3.0952	1.7786	1.7789		4.2180	4.4179	3.2234
H14	2.8391	2.1741	2.8335	3.5722	1.1011	2.8932	3.8669	3.0918	3.7875	2.5906	4.3992	3.2221	4.2180		1.7700	1.7843
H15	2.7267	2.1761	3.5316	4.1962	1.0992	2.6868	3.7939	2.5416	4.3291	3.7855	5.2297	3.9410	4.4179	1.7700		1.7837
H16	3.4840	2.1848	2.8817	2.9256	1.0994	3.9118	4.3841	2.5105	3.9014	3.1861	3.9328	2.3591	3.2234	1.7843	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.104	C1	C2	C5	111.933
C1	C2	H8	104.451	C2	C1	O6	125.483
C2	C1	H7	113.845	C2	C3	C4	114.053
C2	C3	H9	108.807	C2	C3	H10	108.503
C2	C5	H14	110.514	C2	C5	H15	110.790
C2	C5	H16	111.471	C3	C2	C5	114.390
C3	C2	H8	106.593	C3	C4	H11	110.873
C3	C4	H12	111.883	C3	C4	H13	111.075
C4	C3	H9	109.120	C4	C3	H10	109.871
C5	C2	H8	109.770	O6	C1	H7	120.671
H9	C3	H10	106.186	H11	C4	H12	107.399
H11	C4	H13	107.688	H12	C4	H13	107.731
H14	C5	H15	107.112	H14	C5	H16	108.361
H15	C5	H16	108.450

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

using model chemistry: PBEPBE/6-311G**

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	0.174
2	C	-0.282
3	C	-0.262
4	C	-0.323
5	C	-0.294
6	O	-0.246
7	H	0.072
8	H	0.146
9	H	0.127
10	H	0.136
11	H	0.127
12	H	0.126
13	H	0.120
14	H	0.126
15	H	0.134
16	H	0.121

	x	y	z	Total
	2.483	-0.387	0.698	2.608
CHELPG
AIM
ESP

	x	y	z
x	10.738	-0.267	0.239
y	-0.267	9.280	-0.259
z	0.239	-0.259	7.677

<r²>	206.271
(<r²>)^1/2	14.362

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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