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	hartrees
Energy at 0K	-271.671098
Energy at 298.15K	-271.681782
HF Energy	-271.671098
Nuclear repulsion energy	239.510895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3021	17.33
2	A	3149	3013	21.86
3	A	3140	3004	34.13
4	A	3131	2995	34.88
5	A	3080	2947	20.72
6	A	3073	2940	14.08
7	A	3057	2925	24.21
8	A	3039	2907	30.91
9	A	2995	2865	18.47
10	A	2888	2763	130.76
11	A	1847	1767	165.99
12	A	1534	1467	4.11
13	A	1527	1461	10.19
14	A	1522	1456	5.92
15	A	1517	1452	8.77
16	A	1508	1442	0.57
17	A	1447	1385	9.45
18	A	1439	1376	2.58
19	A	1425	1364	4.03
20	A	1390	1330	5.69
21	A	1372	1312	1.17
22	A	1321	1264	2.08
23	A	1283	1228	0.43
24	A	1203	1151	1.91
25	A	1175	1124	3.75
26	A	1128	1080	3.31
27	A	1058	1012	0.02
28	A	1027	982	12.81
29	A	985	943	8.81
30	A	943	903	6.48
31	A	915	875	16.65
32	A	798	763	6.90
33	A	785	751	2.66
34	A	661	632	7.32
35	A	404	386	0.97
36	A	388	371	0.65
37	A	287	274	5.36
38	A	266	254	0.38
39	A	228	218	2.57
40	A	193	185	0.52
41	A	94	90	2.34
42	A	74	71	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.366	-0.706	0.204
C2	-0.085	0.080	0.384
C3	1.065	-0.670	-0.319
C4	2.456	-0.145	0.030
C5	-0.249	1.530	-0.055
O6	-2.405	-0.264	-0.228
H7	-1.293	-1.778	0.507
H8	0.124	0.042	1.469
H9	1.010	-1.736	-0.055
H10	0.909	-0.616	-1.406
H11	3.231	-0.740	-0.465
H12	2.590	0.895	-0.285
H13	2.637	-0.194	1.111
H14	-0.429	1.589	-1.134
H15	-1.107	1.992	0.442
H16	0.642	2.120	0.178

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5143	2.4870	3.8667	2.5133	1.2093	1.1162	2.0928	2.6019	2.7887	4.6453	4.2963	4.1363	2.8174	2.7213	3.4674
C2	1.5143		1.5425	2.5748	1.5241	2.4241	2.2202	1.1050	2.1650	2.1623	3.5194	2.8754	2.8302	2.1681	2.1689	2.1754
C3	2.4870	1.5425		1.5270	2.5763	3.4945	2.7336	2.1421	1.0995	1.0988	2.1717	2.1859	2.1778	2.8282	3.5190	2.8654
C4	3.8667	2.5748	1.5270		3.1827	4.8687	4.1171	2.7460	2.1516	2.1619	1.0956	1.0951	1.0969	3.5614	4.1748	2.9053
C5	2.5133	1.5241	2.5763	3.1827		2.8094	3.5145	2.1624	3.5001	2.7873	4.1753	2.9187	3.5584	1.0955	1.0939	1.0942
O6	1.2093	2.4241	3.4945	4.8687	2.8094		2.0178	3.0610	3.7222	3.5342	5.6604	5.1280	5.2170	2.8554	2.6873	3.8897
H7	1.1162	2.2202	2.7336	4.1171	3.5145	2.0178		2.4995	2.3707	3.1404	4.7422	4.7810	4.2803	3.8443	3.7755	4.3648
H8	2.0928	1.1050	2.1421	2.7460	2.1624	3.0610	2.4995		2.5031	3.0512	3.7419	3.1439	2.5491	3.0779	2.5241	2.5003
H9	2.6019	2.1650	1.0995	2.1516	3.5001	3.7222	2.3707	2.5031		1.7578	2.4683	3.0781	2.5267	3.7799	4.3154	3.8803
H10	2.7887	2.1623	1.0988	2.1619	2.7873	3.5342	3.1404	3.0512	1.7578		2.5079	2.5230	3.0813	2.5930	3.7788	3.1722
H11	4.6453	3.5194	2.1717	1.0956	4.1753	5.6604	4.7422	3.7419	2.4683	2.5079		1.7659	1.7703	4.3895	5.2062	3.9111
H12	4.2963	2.8754	2.1859	1.0951	2.9187	5.1280	4.7810	3.1439	3.0781	2.5230	1.7659		1.7708	3.2126	3.9245	2.3473
H13	4.1363	2.8302	2.1778	1.0969	3.5584	5.2170	4.2803	2.5491	2.5267	3.0813	1.7703	1.7708		4.1976	4.3866	3.1943
H14	2.8174	2.1681	2.8282	3.5614	1.0955	2.8554	3.8443	3.0779	3.7799	2.5930	4.3895	3.2126	4.1976		1.7628	1.7755
H15	2.7213	2.1689	3.5190	4.1748	1.0939	2.6873	3.7755	2.5241	4.3154	3.7788	5.2062	3.9245	4.3866	1.7628		1.7736
H16	3.4674	2.1754	2.8654	2.9053	1.0942	3.8897	4.3648	2.5003	3.8803	3.1722	3.9111	2.3473	3.1943	1.7755	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.900	C1	C2	C5	111.624
C1	C2	H8	104.999	C2	C1	O6	125.384
C2	C1	H7	114.287	C2	C3	C4	114.033
C2	C3	H9	108.906	C2	C3	H10	108.735
C2	C5	H14	110.655	C2	C5	H15	110.808
C2	C5	H16	111.316	C3	C2	C5	114.304
C3	C2	H8	106.859	C3	C4	H11	110.729
C3	C4	H12	111.897	C3	C4	H13	111.131
C4	C3	H9	108.919	C4	C3	H10	109.764
C5	C2	H8	109.639	O6	C1	H7	120.329
H9	C3	H10	106.188	H11	C4	H12	107.432
H11	C4	H13	107.690	H12	C4	H13	107.774
H14	C5	H15	107.255	H14	C5	H16	108.364
H15	C5	H16	108.306

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

using model chemistry: B3PW91/6-31G*

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	0.245
2	C	-0.207
3	C	-0.319
4	C	-0.511
5	C	-0.510
6	O	-0.388
7	H	0.121
8	H	0.176
9	H	0.165
10	H	0.174
11	H	0.175
12	H	0.176
13	H	0.168
14	H	0.179
15	H	0.188
16	H	0.168

	x	y	z	Total
	2.574	-0.431	0.770	2.721
CHELPG
AIM
ESP

	x	y	z
x	9.511	-0.228	0.274
y	-0.228	8.128	-0.252
z	0.274	-0.252	6.854

<r²>	204.081
(<r²>)^1/2	14.286

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

using model chemistry: B3PW91/6-31G*

States and conformations

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