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	hartrees
Energy at 0K	-271.481222
Energy at 298.15K	-271.491938
HF Energy	-271.481222
Nuclear repulsion energy	240.107008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3027	14.38
2	A	3160	3016	20.40
3	A	3153	3009	28.32
4	A	3145	3001	32.42
5	A	3092	2951	19.04
6	A	3078	2938	13.86
7	A	3065	2925	23.13
8	A	3047	2908	28.17
9	A	3005	2868	16.40
10	A	2895	2763	122.38
11	A	1863	1778	166.20
12	A	1518	1449	4.04
13	A	1511	1442	9.89
14	A	1506	1437	6.13
15	A	1501	1432	8.85
16	A	1491	1423	0.95
17	A	1440	1374	8.38
18	A	1426	1361	3.82
19	A	1415	1351	4.89
20	A	1382	1319	4.03
21	A	1367	1304	1.98
22	A	1313	1253	1.98
23	A	1276	1218	0.32
24	A	1200	1145	2.09
25	A	1179	1125	3.81
26	A	1129	1078	2.48
27	A	1062	1013	0.03
28	A	1026	979	13.94
29	A	981	936	8.50
30	A	945	902	9.92
31	A	918	876	12.34
32	A	803	766	6.89
33	A	784	748	3.21
34	A	659	629	7.30
35	A	406	387	0.92
36	A	392	374	0.75
37	A	288	275	5.59
38	A	266	254	0.41
39	A	230	219	2.66
40	A	193	184	0.55
41	A	94	90	2.16
42	A	75	72	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.364	-0.708	0.191
C2	-0.084	0.072	0.379
C3	1.067	-0.673	-0.317
C4	2.448	-0.137	0.034
C5	-0.245	1.520	-0.057
O6	-2.405	-0.250	-0.214
H7	-1.287	-1.787	0.463
H8	0.116	0.031	1.464
H9	1.015	-1.737	-0.048
H10	0.913	-0.623	-1.403
H11	3.231	-0.725	-0.455
H12	2.574	0.903	-0.283
H13	2.625	-0.179	1.114
H14	-0.407	1.579	-1.138
H15	-1.113	1.975	0.425
H16	0.639	2.112	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5104	2.4834	3.8581	2.5053	1.2072	1.1156	2.0869	2.6033	2.7804	4.6400	4.2807	4.1284	2.8130	2.7052	3.4587
C2	1.5104		1.5375	2.5646	1.5203	2.4164	2.2165	1.1044	2.1599	2.1567	3.5100	2.8622	2.8188	2.1621	2.1638	2.1719
C3	2.4834	1.5375		1.5231	2.5684	3.4986	2.7188	2.1374	1.0984	1.0980	2.1692	2.1807	2.1726	2.8139	3.5093	2.8627
C4	3.8581	2.5646	1.5231		3.1636	4.8608	4.1068	2.7407	2.1497	2.1586	1.0940	1.0939	1.0955	3.5315	4.1592	2.8903
C5	2.5053	1.5203	2.5684	3.1636		2.7963	3.5063	2.1594	3.4922	2.7829	4.1568	2.8945	3.5355	1.0944	1.0924	1.0928
O6	1.2072	2.4164	3.4986	4.8608	2.7963		2.0176	3.0410	3.7331	3.5438	5.6607	5.1106	5.2027	2.8617	2.6508	3.8737
H7	1.1156	2.2165	2.7188	4.1068	3.5063	2.0176		2.5050	2.3595	3.1107	4.7315	4.7646	4.2798	3.8302	3.7669	4.3575
H8	2.0869	1.1044	2.1374	2.7407	2.1594	3.0410	2.5050		2.4938	3.0461	3.7352	3.1386	2.5418	3.0728	2.5247	2.4949
H9	2.6033	2.1599	1.0984	2.1497	3.4922	3.7331	2.3595	2.4938		1.7561	2.4694	3.0744	2.5237	3.7690	4.3054	3.8744
H10	2.7804	2.1567	1.0980	2.1586	2.7829	3.5438	3.1107	3.0461	1.7561		2.5066	2.5185	3.0765	2.5812	3.7680	3.1775
H11	4.6400	3.5100	2.1692	1.0940	4.1568	5.6607	4.7315	3.7352	2.4694	2.5066		1.7636	1.7680	4.3599	5.1899	3.8961
H12	4.2807	2.8622	2.1807	1.0939	2.8945	5.1106	4.7646	3.1386	3.0744	2.5185	1.7636		1.7680	3.1740	3.9044	2.3300
H13	4.1284	2.8188	2.1726	1.0955	3.5355	5.2027	4.2798	2.5418	2.5237	3.0765	1.7680	1.7680		4.1666	4.3697	3.1696
H14	2.8130	2.1621	2.8139	3.5315	1.0944	2.8617	3.8302	3.0728	3.7690	2.5812	4.3599	3.1740	4.1666		1.7602	1.7737
H15	2.7052	2.1638	3.5093	4.1592	1.0924	2.6508	3.7669	2.5247	4.3054	3.7680	5.1899	3.9044	4.3697	1.7602		1.7731
H16	3.4587	2.1719	2.8627	2.8903	1.0928	3.8737	4.3575	2.4949	3.8744	3.1775	3.8961	2.3300	3.1696	1.7737	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.128	C1	C2	C5	111.513
C1	C2	H8	104.835	C2	C1	O6	125.161
C2	C1	H7	114.301	C2	C3	C4	113.851
C2	C3	H9	108.915	C2	C3	H10	108.691
C2	C5	H14	110.505	C2	C5	H15	110.764
C2	C5	H16	111.393	C3	C2	C5	114.273
C3	C2	H8	106.860	C3	C4	H11	110.902
C3	C4	H12	111.828	C3	C4	H13	111.074
C4	C3	H9	109.102	C4	C3	H10	109.824
C5	C2	H8	109.708	O6	C1	H7	120.538
H9	C3	H10	106.172	H11	C4	H12	107.430
H11	C4	H13	107.706	H12	C4	H13	107.712
H14	C5	H15	107.205	H14	C5	H16	108.375
H15	C5	H16	108.463

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

using model chemistry: HSEh1PBE/6-31G**

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	0.293
2	C	-0.195
3	C	-0.246
4	C	-0.391
5	C	-0.377
6	O	-0.397
7	H	0.084
8	H	0.143
9	H	0.127
10	H	0.137
11	H	0.135
12	H	0.137
13	H	0.131
14	H	0.141
15	H	0.149
16	H	0.127

	x	y	z	Total
	2.572	-0.456	0.732	2.712
CHELPG
AIM
ESP

	x	y	z
x	9.582	-0.242	0.259
y	-0.242	8.219	-0.232
z	0.259	-0.232	6.900

<r²>	203.217
(<r²>)^1/2	14.255

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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