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	hartrees
Energy at 0K	-48.950854
Energy at 298.15K	-48.961868
HF Energy	-48.950854
Nuclear repulsion energy	134.300228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	2972	56.37
2	A	3305	2968	58.48
3	A	3294	2958	102.53
4	A	3281	2946	81.45
5	A	3251	2919	35.05
6	A	3233	2904	19.59
7	A	3220	2891	39.49
8	A	3209	2882	85.05
9	A	3204	2877	41.25
10	A	3160	2837	100.38
11	A	1997	1793	270.08
12	A	1637	1470	2.13
13	A	1633	1467	6.99
14	A	1624	1459	3.67
15	A	1622	1456	7.27
16	A	1615	1450	0.81
17	A	1566	1406	4.79
18	A	1554	1395	0.94
19	A	1532	1375	8.13
20	A	1510	1356	2.78
21	A	1489	1337	2.34
22	A	1427	1281	0.99
23	A	1386	1245	0.93
24	A	1291	1159	0.66
25	A	1259	1131	3.94
26	A	1211	1088	6.07
27	A	1120	1006	0.32
28	A	1090	979	7.72
29	A	1053	945	3.85
30	A	1012	909	0.89
31	A	973	874	10.57
32	A	842	756	5.45
33	A	821	737	2.46
34	A	702	631	14.86
35	A	423	380	0.87
36	A	407	366	1.16
37	A	311	280	5.32
38	A	275	247	1.42
39	A	248	222	4.25
40	A	222	199	0.23
41	A	95	86	4.17
42	A	79	71	8.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.384	-0.696	0.224
C2	-0.086	0.084	0.412
C3	1.051	-0.688	-0.305
C4	2.462	-0.152	0.007
C5	-0.236	1.543	-0.051
O6	-2.392	-0.267	-0.268
H7	-1.348	-1.740	0.578
H8	0.119	0.058	1.487
H9	1.008	-1.739	-0.009
H10	0.878	-0.658	-1.383
H11	3.219	-0.778	-0.468
H12	2.599	0.866	-0.359
H13	2.652	-0.153	1.083
H14	-0.414	1.591	-1.126
H15	-1.081	2.020	0.444
H16	0.662	2.117	0.178

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5256	2.4914	3.8900	2.5307	1.2009	1.1033	2.1021	2.6195	2.7748	4.6549	4.3175	4.1611	2.8276	2.7411	3.4783
C2	1.5256		1.5498	2.5908	1.5374	2.4292	2.2250	1.0950	2.1678	2.1684	3.5270	2.9006	2.8288	2.1776	2.1761	2.1786
C3	2.4914	1.5498		1.5412	2.5875	3.4684	2.7648	2.1528	1.0935	1.0925	2.1759	2.1939	2.1849	2.8305	3.5262	2.8725
C4	3.8900	2.5908	1.5412		3.1865	4.8628	4.1675	2.7794	2.1531	2.1676	1.0912	1.0903	1.0927	3.5482	4.1782	2.9015
C5	2.5307	1.5374	2.5875	3.1865		2.8231	3.5231	2.1673	3.5101	2.8037	4.1829	2.9307	3.5356	1.0905	1.0892	1.0901
O6	1.2009	2.4292	3.4684	4.8628	2.8231		1.9936	3.0801	3.7135	3.4766	5.6373	5.1185	5.2223	2.8466	2.7302	3.8996
H7	1.1033	2.2250	2.7648	4.1675	3.5231	1.9936		2.4924	2.4279	3.1577	4.7830	4.8220	4.3329	3.8570	3.7719	4.3682
H8	2.1021	1.0950	2.1528	2.7794	2.1673	3.0801	2.4924		2.5015	3.0538	3.7590	3.1954	2.5734	3.0761	2.5250	2.5000
H9	2.6195	2.1678	1.0935	2.1531	3.5101	3.7135	2.4279	2.5015		1.7529	2.4542	3.0730	2.5321	3.7894	4.3240	3.8766
H10	2.7748	2.1684	1.0925	2.1676	2.8037	3.4766	3.1577	3.0538	1.7529		2.5164	2.5173	3.0796	2.6067	3.7878	3.1919
H11	4.6549	3.5270	2.1759	1.0912	4.1829	5.6373	4.7830	3.7590	2.4542	2.5164		1.7610	1.7658	4.3865	5.2103	3.9167
H12	4.3175	2.9006	2.1939	1.0903	2.9307	5.1185	4.8220	3.1954	3.0730	2.5173	1.7610		1.7664	3.1920	3.9389	2.3676
H13	4.1611	2.8288	2.1849	1.0927	3.5356	5.2223	4.3329	2.5734	2.5321	3.0796	1.7658	1.7664		4.1613	4.3657	3.1517
H14	2.8276	2.1776	2.8305	3.5482	1.0905	2.8466	3.8570	3.0761	3.7894	2.6067	4.3865	3.1920	4.1613		1.7590	1.7699
H15	2.7411	2.1761	3.5262	4.1782	1.0892	2.7302	3.7719	2.5250	4.3240	3.7878	5.2103	3.9389	4.3657	1.7590		1.7654
H16	3.4783	2.1786	2.8725	2.9015	1.0901	3.8996	4.3682	2.5000	3.8766	3.1919	3.9167	2.3676	3.1517	1.7699	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.215	C1	C2	C5	111.426
C1	C2	H8	105.496	C2	C1	O6	125.565
C2	C1	H7	114.685	C2	C3	C4	113.897
C2	C3	H9	108.967	C2	C3	H10	109.073
C2	C5	H14	110.772	C2	C5	H15	110.732
C2	C5	H16	110.878	C3	C2	C5	113.883
C3	C2	H8	107.729	C3	C4	H11	110.330
C3	C4	H12	111.825	C3	C4	H13	110.955
C4	C3	H9	108.418	C4	C3	H10	109.604
C5	C2	H8	109.691	O6	C1	H7	119.748
H9	C3	H10	106.627	H11	C4	H12	107.652
H11	C4	H13	107.904	H12	C4	H13	108.022
H14	C5	H15	107.609	H14	C5	H16	108.525
H15	C5	H16	108.213

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

using model chemistry: HF/CEP-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	-0.115
2	C	0.123
3	C	-0.215
4	C	-0.311
5	C	-0.436
6	O	-0.189
7	H	0.125
8	H	0.091
9	H	0.097
10	H	0.104
11	H	0.141
12	H	0.104
13	H	0.095
14	H	0.116
15	H	0.146
16	H	0.123

	x	y	z	Total
	2.977	-0.708	1.127	3.261
CHELPG
AIM
ESP

	x	y	z
x	8.955	-0.181	0.301
y	-0.181	7.550	-0.239
z	0.301	-0.239	6.544

<r²>	167.844
(<r²>)^1/2	12.955

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

using model chemistry: HF/CEP-31G*

States and conformations

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