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	hartrees
Energy at 0K	-271.693776
Energy at 298.15K	-271.704438
HF Energy	-271.693776
Nuclear repulsion energy	239.788200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3025	15.28
2	A	3136	3015	19.23
3	A	3129	3008	29.15
4	A	3121	3000	30.24
5	A	3069	2950	18.14
6	A	3058	2940	13.84
7	A	3044	2927	22.87
8	A	3027	2910	26.88
9	A	2985	2870	15.85
10	A	2855	2745	122.67
11	A	1845	1773	165.83
12	A	1502	1444	3.51
13	A	1495	1438	8.50
14	A	1489	1432	5.55
15	A	1484	1427	7.66
16	A	1475	1418	0.84
17	A	1427	1372	7.64
18	A	1408	1353	2.00
19	A	1398	1344	5.00
20	A	1367	1315	5.90
21	A	1354	1302	0.92
22	A	1302	1252	1.85
23	A	1266	1217	0.37
24	A	1191	1145	1.76
25	A	1167	1122	3.78
26	A	1119	1076	2.33
27	A	1049	1008	0.05
28	A	1015	976	13.57
29	A	974	936	6.91
30	A	938	902	5.91
31	A	908	873	16.63
32	A	792	761	6.91
33	A	777	747	2.51
34	A	656	630	7.20
35	A	399	383	0.97
36	A	387	372	0.59
37	A	282	271	4.89
38	A	264	254	0.53
39	A	226	217	2.27
40	A	184	177	0.54
41	A	93	89	2.38
42	A	75	72	3.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.364	-0.707	0.201
C2	-0.085	0.082	0.378
C3	1.065	-0.665	-0.324
C4	2.454	-0.147	0.037
C5	-0.252	1.532	-0.057
O6	-2.402	-0.268	-0.220
H7	-1.280	-1.781	0.499
H8	0.122	0.040	1.462
H9	1.003	-1.732	-0.069
H10	0.915	-0.602	-1.410
H11	3.230	-0.737	-0.462
H12	2.592	0.895	-0.264
H13	2.631	-0.210	1.116
H14	-0.424	1.594	-1.136
H15	-1.115	1.987	0.435
H16	0.635	2.124	0.185

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5133	2.4856	3.8631	2.5137	1.2029	1.1172	2.0874	2.5934	2.7929	4.6419	4.2936	4.1288	2.8226	2.7160	3.4661
C2	1.5133		1.5406	2.5727	1.5233	2.4182	2.2157	1.1040	2.1615	2.1598	3.5166	2.8706	2.8295	2.1666	2.1666	2.1744
C3	2.4856	1.5406		1.5262	2.5752	3.4911	2.7236	2.1390	1.0984	1.0979	2.1708	2.1841	2.1760	2.8247	3.5159	2.8679
C4	3.8631	2.5727	1.5262		3.1863	4.8647	4.1017	2.7397	2.1512	2.1609	1.0944	1.0940	1.0957	3.5627	4.1779	2.9146
C5	2.5137	1.5233	2.5752	3.1863		2.8088	3.5126	2.1614	3.4965	2.7832	4.1756	2.9212	3.5662	1.0945	1.0928	1.0930
O6	1.2029	2.4182	3.4911	4.8647	2.8088		2.0162	3.0484	3.7093	3.5397	5.6567	5.1276	5.2075	2.8667	2.6776	3.8867
H7	1.1172	2.2157	2.7236	4.1017	3.5126	2.0162		2.4911	2.3526	3.1382	4.7273	4.7676	4.2592	3.8461	3.7718	4.3601
H8	2.0874	1.1040	2.1390	2.7397	2.1614	3.0484	2.4911		2.5015	3.0475	3.7367	3.1321	2.5447	3.0758	2.5249	2.4976
H9	2.5934	2.1615	1.0984	2.1512	3.4965	3.7093	2.3526	2.5015		1.7554	2.4704	3.0763	2.5243	3.7728	4.3090	3.8818
H10	2.7929	2.1598	1.0979	2.1609	2.7832	3.5397	3.1382	3.0475	1.7554		2.5055	2.5235	3.0791	2.5866	3.7720	3.1710
H11	4.6419	3.5166	2.1708	1.0944	4.1756	5.6567	4.7273	3.7367	2.4704	2.5055		1.7641	1.7685	4.3865	5.2062	3.9170
H12	4.2936	2.8706	2.1841	1.0940	2.9212	5.1276	4.7676	3.1321	3.0763	2.5235	1.7641		1.7685	3.2161	3.9268	2.3542
H13	4.1288	2.8295	2.1760	1.0957	3.5662	5.2075	4.2592	2.5447	2.5243	3.0791	1.7685	1.7685		4.2020	4.3953	3.2092
H14	2.8226	2.1666	2.8247	3.5627	1.0945	2.8667	3.8461	3.0758	3.7728	2.5866	4.3865	3.2161	4.2020		1.7607	1.7737
H15	2.7160	2.1666	3.5159	4.1779	1.0928	2.6776	3.7718	2.5249	4.3090	3.7720	5.2062	3.9268	4.3953	1.7607		1.7726
H16	3.4661	2.1744	2.8679	2.9146	1.0930	3.8867	4.3601	2.4976	3.8818	3.1710	3.9170	2.3542	3.2092	1.7737	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.955	C1	C2	C5	111.746
C1	C2	H8	104.711	C2	C1	O6	125.428
C2	C1	H7	113.919	C2	C3	C4	114.048
C2	C3	H9	108.829	C2	C3	H10	108.729
C2	C5	H14	110.651	C2	C5	H15	110.747
C2	C5	H16	111.359	C3	C2	C5	114.389
C3	C2	H8	106.801	C3	C4	H11	110.784
C3	C4	H12	111.878	C3	C4	H13	111.119
C4	C3	H9	109.011	C4	C3	H10	109.798
C5	C2	H8	109.681	O6	C1	H7	120.653
H9	C3	H10	106.121	H11	C4	H12	107.438
H11	C4	H13	107.702	H12	C4	H13	107.731
H14	C5	H15	107.210	H14	C5	H16	108.354
H15	C5	H16	108.382

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.158
2	C	-0.115
3	C	-0.239
4	C	-0.449
5	C	-0.453
6	O	-0.260
7	H	0.091
8	H	0.126
9	H	0.127
10	H	0.136
11	H	0.144
12	H	0.147
13	H	0.140
14	H	0.151
15	H	0.157
16	H	0.138

	x	y	z	Total
	2.513	-0.402	0.724	2.646
CHELPG
AIM
ESP

	x	y	z
x	9.895	-0.175	0.220
y	-0.175	8.487	-0.222
z	0.220	-0.222	7.121

<r²>	203.713
(<r²>)^1/2	14.273

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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