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	hartrees
Energy at 0K	-271.544281
Energy at 298.15K	-271.554995
HF Energy	-271.544281
Nuclear repulsion energy	240.742598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3021	14.58
2	A	3131	3010	20.02
3	A	3125	3004	26.15
4	A	3116	2996	30.85
5	A	3067	2949	16.36
6	A	3058	2941	14.05
7	A	3045	2928	23.14
8	A	3030	2913	24.74
9	A	2987	2872	15.66
10	A	2874	2763	112.08
11	A	1834	1764	206.96
12	A	1500	1442	4.45
13	A	1494	1437	12.23
14	A	1488	1431	6.04
15	A	1482	1425	9.45
16	A	1475	1418	0.58
17	A	1424	1369	8.85
18	A	1409	1355	3.19
19	A	1399	1345	4.28
20	A	1373	1320	4.25
21	A	1357	1305	1.67
22	A	1306	1256	2.94
23	A	1268	1219	0.87
24	A	1194	1148	1.87
25	A	1173	1127	3.24
26	A	1123	1080	1.93
27	A	1055	1014	0.11
28	A	1020	980	14.04
29	A	976	938	8.20
30	A	941	904	7.03
31	A	914	879	16.43
32	A	797	766	6.84
33	A	778	748	2.64
34	A	661	635	7.23
35	A	399	384	0.95
36	A	389	374	0.76
37	A	281	270	5.21
38	A	266	256	0.52
39	A	225	216	2.35
40	A	188	181	0.49
41	A	94	91	3.09
42	A	75	73	3.96

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	-0.698	0.207
C2	-0.085	0.084	0.380
C3	1.053	-0.667	-0.322
C4	2.439	-0.154	0.032
C5	-0.238	1.528	-0.055
O6	-2.392	-0.266	-0.228
H7	-1.286	-1.765	0.519
H8	0.123	0.040	1.461
H9	0.988	-1.730	-0.066
H10	0.898	-0.603	-1.404
H11	3.210	-0.744	-0.465
H12	2.576	0.886	-0.270
H13	2.616	-0.214	1.109
H14	-0.418	1.589	-1.130
H15	-1.087	1.997	0.442
H16	0.657	2.106	0.177

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5056	2.4703	3.8412	2.5071	1.2010	1.1133	2.0771	2.5789	2.7758	4.6195	4.2694	4.1054	2.8115	2.7191	3.4547
C2	1.5056		1.5337	2.5587	1.5160	2.4111	2.2092	1.1015	2.1543	2.1502	3.5015	2.8544	2.8137	2.1573	2.1603	2.1637
C3	2.4703	1.5337		1.5196	2.5606	3.4693	2.7178	2.1319	1.0954	1.0952	2.1636	2.1756	2.1670	2.8112	3.5016	2.8455
C4	3.8412	2.5587	1.5196		3.1624	4.8388	4.0878	2.7284	2.1443	2.1536	1.0914	1.0912	1.0930	3.5422	4.1506	2.8816
C5	2.5071	1.5160	2.5606	3.1624		2.8085	3.5032	2.1545	3.4812	2.7665	4.1499	2.8945	3.5406	1.0919	1.0901	1.0902
O6	1.2010	2.4111	3.4693	4.8388	2.8085		2.0068	3.0445	3.6870	3.5101	5.6275	5.0997	5.1836	2.8540	2.6961	3.8840
H7	1.1133	2.2092	2.7178	4.0878	3.5032	2.0068		2.4759	2.3489	3.1342	4.7153	4.7505	4.2406	3.8362	3.7674	4.3450
H8	2.0771	1.1015	2.1319	2.7284	2.1545	3.0445	2.4759		2.4927	3.0374	3.7230	3.1196	2.5312	3.0663	2.5160	2.4907
H9	2.5789	2.1543	1.0954	2.1443	3.4812	3.6870	2.3489	2.4927		1.7523	2.4638	3.0667	2.5154	3.7578	4.2958	3.8582
H10	2.7758	2.1502	1.0952	2.1536	2.7665	3.5101	3.1342	3.0374	1.7523		2.4995	2.5134	3.0690	2.5708	3.7564	3.1461
H11	4.6195	3.5015	2.1636	1.0914	4.1499	5.6275	4.7153	3.7230	2.4638	2.4995		1.7595	1.7641	4.3643	5.1775	3.8803
H12	4.2694	2.8544	2.1756	1.0912	2.8945	5.0997	4.7505	3.1196	3.0667	2.5134	1.7595		1.7644	3.1935	3.8942	2.3180
H13	4.1054	2.8137	2.1670	1.0930	3.5406	5.1836	4.2406	2.5312	2.5154	3.0690	1.7641	1.7644		4.1796	4.3647	3.1768
H14	2.8115	2.1573	2.8112	3.5422	1.0919	2.8540	3.8362	3.0663	3.7578	2.5708	4.3643	3.1935	4.1796		1.7569	1.7698
H15	2.7191	2.1603	3.5016	4.1506	1.0901	2.6961	3.7674	2.5160	4.2958	3.7564	5.1775	3.8942	4.3647	1.7569		1.7680
H16	3.4547	2.1637	2.8455	2.8816	1.0902	3.8840	4.3450	2.4907	3.8582	3.1461	3.8803	2.3180	3.1768	1.7698	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.730	C1	C2	C5	112.143
C1	C2	H8	104.563	C2	C1	O6	125.579
C2	C1	H7	114.207	C2	C3	C4	113.866
C2	C3	H9	108.912	C2	C3	H10	108.601
C2	C5	H14	110.581	C2	C5	H15	110.925
C2	C5	H16	111.190	C3	C2	C5	114.200
C3	C2	H8	106.852	C3	C4	H11	110.851
C3	C4	H12	111.837	C3	C4	H13	111.038
C4	C3	H9	109.096	C4	C3	H10	109.842
C5	C2	H8	109.783	O6	C1	H7	120.213
H9	C3	H10	106.242	H11	C4	H12	107.442
H11	C4	H13	107.719	H12	C4	H13	107.770
H14	C5	H15	107.253	H14	C5	H16	108.396
H15	C5	H16	108.364

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

using model chemistry: PBE1PBE/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	-0.158
2	C	0.496
3	C	-0.336
4	C	-0.816
5	C	-0.832
6	O	-0.702
7	H	0.355
8	H	0.269
9	H	0.180
10	H	0.198
11	H	0.214
12	H	0.257
13	H	0.205
14	H	0.230
15	H	0.207
16	H	0.232

	x	y	z	Total
	2.767	-0.439	0.824	2.921
CHELPG
AIM
ESP

	x	y	z
x	11.338	-0.178	0.270
y	-0.178	9.742	-0.230
z	0.270	-0.230	8.301

<r²>	202.667
(<r²>)^1/2	14.236

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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