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	hartrees
Energy at 0K	-270.089984
Energy at 298.15K	-270.101103
HF Energy	-270.089984
Nuclear repulsion energy	240.804525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	2955	32.23
2	A	3244	2947	42.13
3	A	3234	2938	65.46
4	A	3222	2927	57.61
5	A	3182	2891	27.43
6	A	3179	2888	20.56
7	A	3163	2873	22.49
8	A	3151	2863	50.81
9	A	3125	2839	27.81
10	A	3070	2789	98.16
11	A	2004	1820	242.12
12	A	1626	1478	3.06
13	A	1623	1474	8.37
14	A	1615	1467	4.49
15	A	1611	1463	7.69
16	A	1605	1458	1.01
17	A	1555	1413	11.47
18	A	1541	1400	2.67
19	A	1532	1391	3.78
20	A	1505	1368	1.47
21	A	1482	1347	2.74
22	A	1425	1295	0.94
23	A	1388	1261	0.22
24	A	1293	1175	0.83
25	A	1259	1144	4.07
26	A	1214	1103	7.77
27	A	1116	1014	0.77
28	A	1088	988	9.10
29	A	1057	960	3.40
30	A	1016	923	1.33
31	A	967	878	13.29
32	A	848	770	5.38
33	A	826	751	4.79
34	A	710	645	13.99
35	A	431	392	0.95
36	A	415	377	0.91
37	A	316	287	6.38
38	A	281	255	0.85
39	A	251	228	3.19
40	A	220	200	0.44
41	A	100	90	4.24
42	A	82	74	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.696	0.209
C2	-0.090	0.082	0.395
C3	1.053	-0.678	-0.305
C4	2.450	-0.148	0.017
C5	-0.241	1.533	-0.053
O6	-2.378	-0.266	-0.248
H7	-1.327	-1.745	0.539
H8	0.107	0.052	1.469
H9	1.006	-1.727	-0.016
H10	0.890	-0.649	-1.380
H11	3.207	-0.766	-0.455
H12	2.588	0.868	-0.338
H13	2.634	-0.157	1.088
H14	-0.405	1.591	-1.124
H15	-1.092	1.997	0.431
H16	0.643	2.110	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5138	2.4825	3.8692	2.5149	1.1825	1.0999	2.0843	2.6051	2.7685	4.6314	4.2967	4.1400	2.8202	2.7169	3.4574
C2	1.5138		1.5405	2.5780	1.5262	2.4010	2.2102	1.0925	2.1542	2.1552	3.5090	2.8863	2.8210	2.1644	2.1617	2.1669
C3	2.4825	1.5405		1.5281	2.5745	3.4558	2.7408	2.1381	1.0884	1.0884	2.1613	2.1793	2.1703	2.8190	3.5070	2.8617
C4	3.8692	2.5780	1.5281		3.1734	4.8359	4.1333	2.7630	2.1395	2.1526	1.0856	1.0846	1.0870	3.5316	4.1611	2.8968
C5	2.5149	1.5262	2.5745	3.1734		2.7993	3.5029	2.1518	3.4904	2.7931	4.1638	2.9210	3.5246	1.0854	1.0834	1.0842
O6	1.1825	2.4010	3.4558	4.8359	2.7993		1.9772	3.0366	3.6931	3.4799	5.6110	5.0947	5.1875	2.8475	2.6891	3.8682
H7	1.0999	2.2102	2.7408	4.1333	3.5029	1.9772		2.4798	2.3983	3.1305	4.7439	4.7879	4.3025	3.8396	3.7502	4.3432
H8	2.0843	1.0925	2.1381	2.7630	2.1518	3.0366	2.4798		2.4851	3.0365	3.7388	3.1760	2.5636	3.0586	2.5094	2.4815
H9	2.6051	2.1542	1.0884	2.1395	3.4904	3.6931	2.3983	2.4851		1.7427	2.4415	3.0559	2.5165	3.7718	4.2974	3.8597
H10	2.7685	2.1552	1.0884	2.1526	2.7931	3.4799	3.1305	3.0365	1.7427		2.4975	2.5038	3.0617	2.5997	3.7697	3.1844
H11	4.6314	3.5090	2.1613	1.0856	4.1638	5.6110	4.7439	3.7388	2.4415	2.4975		1.7504	1.7552	4.3643	5.1867	3.9066
H12	4.2967	2.8863	2.1793	1.0846	2.9210	5.0947	4.7879	3.1760	3.0559	2.5038	1.7504		1.7564	3.1783	3.9263	2.3681
H13	4.1400	2.8210	2.1703	1.0870	3.5246	5.1875	4.3025	2.5636	2.5165	3.0617	1.7552	1.7564		4.1451	4.3533	3.1475
H14	2.8202	2.1644	2.8190	3.5316	1.0854	2.8475	3.8396	3.0586	3.7718	2.5997	4.3643	3.1783	4.1451		1.7487	1.7600
H15	2.7169	2.1617	3.5070	4.1611	1.0834	2.6891	3.7502	2.5094	4.2974	3.7697	5.1867	3.9263	4.3533	1.7487		1.7558
H16	3.4574	2.1669	2.8617	2.8968	1.0842	3.8682	4.3432	2.4815	3.8597	3.1844	3.9066	2.3681	3.1475	1.7600	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.736	C1	C2	C5	111.634
C1	C2	H8	105.054	C2	C1	O6	125.424
C2	C1	H7	114.553	C2	C3	C4	114.304
C2	C3	H9	108.848	C2	C3	H10	108.917
C2	C5	H14	110.811	C2	C5	H15	110.716
C2	C5	H16	111.086	C3	C2	C5	114.172
C3	C2	H8	107.372	C3	C4	H11	110.417
C3	C4	H12	111.927	C3	C4	H13	111.054
C4	C3	H9	108.539	C4	C3	H10	109.561
C5	C2	H8	109.394	O6	C1	H7	120.023
H9	C3	H10	106.373	H11	C4	H12	107.528
H11	C4	H13	107.783	H12	C4	H13	107.962
H14	C5	H15	107.473	H14	C5	H16	108.434
H15	C5	H16	108.197

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

using model chemistry: HF/6-311G**

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	0.321
2	C	-0.285
3	C	-0.210
4	C	-0.223
5	C	-0.186
6	O	-0.379
7	H	0.069
8	H	0.112
9	H	0.096
10	H	0.104
11	H	0.098
12	H	0.097
13	H	0.087
14	H	0.098
15	H	0.108
16	H	0.094

	x	y	z	Total
	2.789	-0.626	0.965	3.017
CHELPG
AIM
ESP

	x	y	z
x	9.315	-0.288	0.276
y	-0.288	8.190	-0.242
z	0.276	-0.242	7.091

<r²>	203.254
(<r²>)^1/2	14.257

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

using model chemistry: HF/6-311G**

States and conformations

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