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	hartrees
Energy at 0K	-269.929644
Energy at 298.15K	-269.940264
HF Energy	-269.929644
Nuclear repulsion energy	237.620270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3053	13.33
2	A	3067	3039	17.89
3	A	3062	3034	31.02
4	A	3053	3025	27.67
5	A	3009	2982	11.41
6	A	2996	2969	11.16
7	A	2981	2954	19.57
8	A	2965	2938	22.96
9	A	2930	2904	9.52
10	A	2771	2745	140.15
11	A	1683	1667	92.52
12	A	1526	1512	6.11
13	A	1520	1506	11.13
14	A	1514	1500	6.37
15	A	1510	1496	15.90
16	A	1492	1479	0.29
17	A	1416	1403	13.80
18	A	1407	1394	11.49
19	A	1396	1383	0.08
20	A	1342	1330	4.77
21	A	1328	1316	0.67
22	A	1291	1279	3.40
23	A	1258	1246	2.49
24	A	1179	1169	1.88
25	A	1140	1130	3.28
26	A	1109	1098	4.06
27	A	1025	1016	1.69
28	A	1004	995	7.38
29	A	981	972	23.50
30	A	932	924	4.81
31	A	885	877	24.70
32	A	790	783	7.27
33	A	774	767	3.44
34	A	646	640	3.80
35	A	402	398	0.89
36	A	386	382	0.73
37	A	285	283	7.37
38	A	265	263	0.43
39	A	225	223	1.62
40	A	174	172	0.68
41	A	87	86	0.40
42	A	76	75	2.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.367	-0.721	0.187
C2	-0.076	0.062	0.398
C3	1.081	-0.681	-0.330
C4	2.473	-0.120	0.037
C5	-0.255	1.518	-0.062
O6	-2.440	-0.236	-0.206
H7	-1.257	-1.813	0.427
H8	0.141	0.023	1.490
H9	1.039	-1.757	-0.066
H10	0.915	-0.602	-1.421
H11	3.269	-0.684	-0.479
H12	2.560	0.941	-0.254
H13	2.643	-0.197	1.126
H14	-0.385	1.546	-1.159
H15	-1.162	1.950	0.391
H16	0.616	2.135	0.210

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5250	2.5030	3.8896	2.5120	1.2407	1.1237	2.1274	2.6323	2.7952	4.6840	4.2871	4.1524	2.8133	2.6866	3.4773
C2	1.5250		1.5560	2.5802	1.5372	2.4581	2.2163	1.1138	2.1834	2.1759	3.5374	2.8539	2.8267	2.1731	2.1783	2.1937
C3	2.5030	1.5560		1.5444	2.5866	3.5511	2.7059	2.1659	1.1086	1.1070	2.1926	2.1961	2.1897	2.7922	3.5321	2.9050
C4	3.8896	2.5802	1.5444		3.1827	4.9196	4.1144	2.7507	2.1785	2.1873	1.1043	1.1035	1.1053	3.5172	4.1977	2.9260
C5	2.5120	1.5372	2.5866	3.1827		2.8053	3.5123	2.1913	3.5209	2.7762	4.1759	2.8795	3.5709	1.1044	1.1027	1.1020
O6	1.2407	2.4581	3.5511	4.9196	2.8053		2.0701	3.0993	3.7991	3.5869	5.7324	5.1364	5.2549	2.8817	2.6019	3.8903
H7	1.1237	2.2163	2.7059	4.1144	3.5123	2.0701		2.5408	2.3490	3.0987	4.7516	4.7557	4.2795	3.8153	3.7646	4.3754
H8	2.1274	1.1138	2.1659	2.7507	2.1913	3.0993	2.5408		2.5287	3.0767	3.7630	3.1201	2.5378	3.1006	2.5731	2.5154
H9	2.6323	2.1834	1.1086	2.1785	3.5209	3.7991	2.3490	2.5287		1.7852	2.5086	3.1028	2.5357	3.7591	4.3355	3.9248
H10	2.7952	2.1759	1.1070	2.1873	2.7762	3.5869	3.0987	3.0767	1.7852		2.5362	2.5391	3.1050	2.5244	3.7568	3.2003
H11	4.6840	3.5374	2.1926	1.1043	4.1759	5.7324	4.7516	3.7630	2.5086	2.5362		1.7875	1.7911	4.3342	5.2279	3.9321
H12	4.2871	2.8539	2.1961	1.1035	2.8795	5.1364	4.7557	3.1201	3.1028	2.5391	1.7875		1.7908	3.1396	3.9098	2.3280
H13	4.1524	2.8267	2.1897	1.1053	3.5709	5.2549	4.2795	2.5378	2.5357	3.1050	1.7911	1.7908		4.1749	4.4306	3.2230
H14	2.8133	2.1731	2.7922	3.5172	1.1044	2.8817	3.8153	3.1006	3.7591	2.5244	4.3342	3.1396	4.1749		1.7804	1.7953
H15	2.6866	2.1783	3.5321	4.1977	1.1027	2.6019	3.7646	2.5731	4.3355	3.7568	5.2279	3.9098	4.4306	1.7804		1.7969
H16	3.4773	2.1937	2.9050	2.9260	1.1020	3.8903	4.3754	2.5154	3.9248	3.2003	3.9321	2.3280	3.2230	1.7953	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.660	C1	C2	C5	110.232
C1	C2	H8	106.413	C2	C1	O6	125.132
C2	C1	H7	112.721	C2	C3	C4	112.653
C2	C3	H9	108.885	C2	C3	H10	108.411
C2	C5	H14	109.611	C2	C5	H15	110.118
C2	C5	H16	111.378	C3	C2	C5	113.482
C3	C2	H8	107.278	C3	C4	H11	110.648
C3	C4	H12	110.970	C3	C4	H13	110.368
C4	C3	H9	109.296	C4	C3	H10	110.081
C5	C2	H8	110.487	O6	C1	H7	122.146
H9	C3	H10	107.366	H11	C4	H12	108.116
H11	C4	H13	108.308	H12	C4	H13	108.341
H14	C5	H15	107.547	H14	C5	H16	108.918
H15	C5	H16	109.180

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

using model chemistry: PBEPBEultrafine/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	0.260
2	C	-0.374
3	C	-0.393
4	C	-0.594
5	C	-0.572
6	O	-0.388
7	H	0.156
8	H	0.230
9	H	0.205
10	H	0.213
11	H	0.208
12	H	0.211
13	H	0.203
14	H	0.211
15	H	0.221
16	H	0.202

	x	y	z	Total
	2.363	-0.392	0.625	2.476
CHELPG
AIM
ESP

	x	y	z
x	9.297	-0.263	0.263
y	-0.263	7.835	-0.212
z	0.263	-0.212	6.443

<r²>	206.331
(<r²>)^1/2	14.364

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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