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	hartrees
Energy at 0K	-270.040973
Energy at 298.15K	-270.052058
HF Energy	-270.040973
Nuclear repulsion energy	240.572913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	2961	29.49
2	A	3266	2953	38.62
3	A	3256	2944	59.03
4	A	3242	2932	55.97
5	A	3203	2896	28.75
6	A	3198	2891	19.56
7	A	3180	2876	25.44
8	A	3169	2865	54.54
9	A	3140	2839	37.42
10	A	3108	2810	74.06
11	A	2001	1809	256.20
12	A	1631	1475	3.11
13	A	1627	1471	8.82
14	A	1619	1464	4.85
15	A	1615	1461	7.65
16	A	1609	1455	0.96
17	A	1561	1412	10.75
18	A	1548	1400	2.51
19	A	1537	1390	3.56
20	A	1511	1366	1.70
21	A	1485	1343	2.57
22	A	1428	1291	1.06
23	A	1391	1258	0.23
24	A	1296	1172	0.65
25	A	1261	1141	3.54
26	A	1216	1100	7.12
27	A	1120	1013	1.04
28	A	1091	986	8.73
29	A	1059	958	4.01
30	A	1017	920	0.94
31	A	970	877	12.68
32	A	850	768	4.93
33	A	828	749	4.07
34	A	709	641	14.23
35	A	431	389	0.85
36	A	415	376	1.09
37	A	314	284	6.08
38	A	282	255	1.12
39	A	250	226	3.71
40	A	220	199	0.41
41	A	97	87	3.98
42	A	79	71	7.80

Atom	x (Å)	y (Å)	z (Å)
C1	-1.374	-0.697	0.213
C2	-0.090	0.083	0.394
C3	1.052	-0.678	-0.308
C4	2.449	-0.150	0.018
C5	-0.239	1.535	-0.053
O6	-2.383	-0.266	-0.248
H7	-1.329	-1.742	0.545
H8	0.111	0.054	1.468
H9	1.005	-1.728	-0.024
H10	0.892	-0.643	-1.384
H11	3.207	-0.768	-0.453
H12	2.591	0.865	-0.333
H13	2.632	-0.163	1.090
H14	-0.404	1.595	-1.124
H15	-1.086	2.002	0.434
H16	0.649	2.107	0.190

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5132	2.4817	3.8670	2.5179	1.1898	1.0978	2.0840	2.6031	2.7724	4.6296	4.2970	4.1351	2.8253	2.7236	3.4578
C2	1.5132		1.5415	2.5772	1.5267	2.4067	2.2113	1.0927	2.1564	2.1565	3.5085	2.8862	2.8197	2.1657	2.1633	2.1649
C3	2.4817	1.5415		1.5286	2.5748	3.4603	2.7447	2.1392	1.0883	1.0882	2.1613	2.1799	2.1711	2.8202	3.5084	2.8583
C4	3.8670	2.5772	1.5286		3.1735	4.8408	4.1340	2.7587	2.1394	2.1528	1.0854	1.0843	1.0868	3.5344	4.1601	2.8929
C5	2.5179	1.5267	2.5748	3.1735		2.8068	3.5051	2.1515	3.4916	2.7912	4.1638	2.9219	3.5254	1.0850	1.0833	1.0840
O6	1.1898	2.4067	3.4603	4.8408	2.8068		1.9791	3.0439	3.6959	3.4864	5.6159	5.1021	5.1909	2.8547	2.7006	3.8752
H7	1.0978	2.2113	2.7447	4.1340	3.5051	1.9791		2.4803	2.4025	3.1406	4.7459	4.7900	4.2989	3.8446	3.7542	4.3428
H8	2.0840	1.0927	2.1392	2.7587	2.1515	3.0439	2.4803		2.4898	3.0376	3.7352	3.1710	2.5582	3.0590	2.5098	2.4779
H9	2.6031	2.1564	1.0883	2.1394	3.4916	3.6959	2.4025	2.4898		1.7431	2.4403	3.0558	2.5173	3.7728	4.3005	3.8575
H10	2.7724	2.1565	1.0882	2.1528	2.7912	3.4864	3.1406	3.0376	1.7431		2.4983	2.5035	3.0620	2.5989	3.7700	3.1778
H11	4.6296	3.5085	2.1613	1.0854	4.1638	5.6159	4.7459	3.7352	2.4403	2.4983		1.7499	1.7544	4.3671	5.1859	3.9021
H12	4.2970	2.8862	2.1799	1.0843	2.9219	5.1021	4.7900	3.1710	3.0558	2.5035	1.7499		1.7560	3.1826	3.9250	2.3642
H13	4.1351	2.8197	2.1711	1.0868	3.5254	5.1909	4.2989	2.5582	2.5173	3.0620	1.7544	1.7560		4.1479	4.3522	3.1458
H14	2.8253	2.1657	2.8202	3.5344	1.0850	2.8547	3.8446	3.0590	3.7728	2.5989	4.3671	3.1826	4.1479		1.7486	1.7595
H15	2.7236	2.1633	3.5084	4.1601	1.0833	2.7006	3.7542	2.5098	4.3005	3.7700	5.1859	3.9250	4.3522	1.7486		1.7552
H16	3.4578	2.1649	2.8583	2.8929	1.0840	3.8752	4.3428	2.4779	3.8575	3.1778	3.9021	2.3642	3.1458	1.7595	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.665	C1	C2	C5	111.841
C1	C2	H8	105.061	C2	C1	O6	125.419
C2	C1	H7	114.828	C2	C3	C4	114.167
C2	C3	H9	108.942	C2	C3	H10	108.957
C2	C5	H14	110.905	C2	C5	H15	110.814
C2	C5	H16	110.905	C3	C2	C5	114.104
C3	C2	H8	107.369	C3	C4	H11	110.397
C3	C4	H12	111.963	C3	C4	H13	111.097
C4	C3	H9	108.505	C4	C3	H10	109.560
C5	C2	H8	109.319	O6	C1	H7	119.753
H9	C3	H10	106.422	H11	C4	H12	107.507
H11	C4	H13	107.740	H12	C4	H13	107.963
H14	C5	H15	107.496	H14	C5	H16	108.428
H15	C5	H16	108.169

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

using model chemistry: HF/6-31+G**

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	0.213
2	C	0.093
3	C	-0.159
4	C	-0.503
5	C	-0.500
6	O	-0.468
7	H	0.105
8	H	0.146
9	H	0.126
10	H	0.139
11	H	0.136
12	H	0.131
13	H	0.125
14	H	0.141
15	H	0.148
16	H	0.127

	x	y	z	Total
	3.012	-0.654	1.049	3.256
CHELPG
AIM
ESP

	x	y	z
x	9.679	-0.261	0.337
y	-0.261	8.351	-0.240
z	0.337	-0.240	7.290

<r²>	203.785
(<r²>)^1/2	14.275

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

using model chemistry: HF/6-31+G**

States and conformations

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