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	hartrees
Energy at 0K	-271.434955
Energy at 298.15K	-271.445474
HF Energy	-271.434955
Nuclear repulsion energy	237.957955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3043	15.22
2	A	3068	3033	20.19
3	A	3061	3026	29.46
4	A	3052	3018	33.81
5	A	3001	2966	18.08
6	A	2991	2957	17.90
7	A	2977	2943	29.26
8	A	2959	2925	30.43
9	A	2907	2874	19.59
10	A	2787	2756	133.30
11	A	1747	1727	199.93
12	A	1463	1446	5.58
13	A	1457	1440	13.02
14	A	1452	1435	7.80
15	A	1446	1430	10.59
16	A	1437	1421	0.38
17	A	1380	1364	8.06
18	A	1368	1352	2.84
19	A	1357	1341	5.40
20	A	1322	1307	6.49
21	A	1307	1293	1.23
22	A	1263	1248	3.40
23	A	1219	1206	1.69
24	A	1153	1140	1.78
25	A	1127	1114	2.60
26	A	1080	1068	1.51
27	A	1020	1008	0.10
28	A	988	976	14.39
29	A	946	935	9.98
30	A	906	896	10.21
31	A	879	869	18.24
32	A	768	760	6.72
33	A	758	749	2.34
34	A	636	629	5.29
35	A	392	388	1.11
36	A	378	373	0.65
37	A	275	272	4.41
38	A	261	258	0.46
39	A	221	219	2.27
40	A	186	184	0.66
41	A	91	90	1.98
42	A	72	71	4.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.708	0.208
C2	-0.086	0.086	0.379
C3	1.069	-0.672	-0.327
C4	2.467	-0.155	0.035
C5	-0.242	1.545	-0.055
O6	-2.427	-0.270	-0.226
H7	-1.292	-1.788	0.517
H8	0.125	0.039	1.471
H9	1.003	-1.746	-0.070
H10	0.915	-0.605	-1.421
H11	3.246	-0.751	-0.468
H12	2.608	0.895	-0.267
H13	2.646	-0.220	1.123
H14	-0.417	1.611	-1.142
H15	-1.105	2.014	0.442
H16	0.659	2.131	0.187

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5196	2.4975	3.8812	2.5340	1.2230	1.1256	2.0956	2.6054	2.8085	4.6665	4.3162	4.1483	2.8475	2.7451	3.4899
C2	1.5196		1.5510	2.5878	1.5305	2.4432	2.2320	1.1137	2.1781	2.1722	3.5391	2.8869	2.8482	2.1790	2.1816	2.1852
C3	2.4975	1.5510		1.5340	2.5894	3.5198	2.7438	2.1518	1.1069	1.1064	2.1837	2.1977	2.1892	2.8427	3.5395	2.8788
C4	3.8812	2.5878	1.5340		3.1997	4.9021	4.1262	2.7547	2.1648	2.1746	1.1025	1.1023	1.1041	3.5810	4.1989	2.9192
C5	2.5340	1.5305	2.5894	3.1997		2.8454	3.5408	2.1755	3.5189	2.7975	4.1964	2.9310	3.5837	1.1028	1.1011	1.1012
O6	1.2230	2.4432	3.5198	4.9021	2.8454		2.0357	3.0800	3.7372	3.5649	5.6986	5.1683	5.2491	2.9005	2.7218	3.9310
H7	1.1256	2.2320	2.7438	4.1262	3.5408	2.0357		2.5012	2.3687	3.1659	4.7582	4.7983	4.2813	3.8814	3.8070	4.3897
H8	2.0956	1.1137	2.1518	2.7547	2.1755	3.0800	2.5012		2.5169	3.0666	3.7594	3.1502	2.5585	3.0973	2.5437	2.5121
H9	2.6054	2.1781	1.1069	2.1648	3.5189	3.7372	2.3687	2.5169		1.7705	2.4866	3.0976	2.5398	3.7993	4.3410	3.9011
H10	2.8085	2.1722	1.1064	2.1746	2.7975	3.5649	3.1659	3.0666	1.7705		2.5221	2.5394	3.1001	2.6004	3.7962	3.1838
H11	4.6665	3.5391	2.1837	1.1025	4.1964	5.6986	4.7582	3.7594	2.4866	2.5221		1.7770	1.7816	4.4104	5.2352	3.9284
H12	4.3162	2.8869	2.1977	1.1023	2.9310	5.1683	4.7983	3.1502	3.0976	2.5394	1.7770		1.7824	3.2298	3.9425	2.3527
H13	4.1483	2.8482	2.1892	1.1041	3.5837	5.2491	4.2813	2.5585	2.5398	3.1001	1.7816	1.7824		4.2265	4.4185	3.2178
H14	2.8475	2.1790	2.8427	3.5810	1.1028	2.9005	3.8814	3.0973	3.7993	2.6004	4.4104	3.2298	4.2265		1.7737	1.7873
H15	2.7451	2.1816	3.5395	4.1989	1.1011	2.7218	3.8070	2.5437	4.3410	3.7962	5.2352	3.9425	4.4185	1.7737		1.7857
H16	3.4899	2.1852	2.8788	2.9192	1.1012	3.9310	4.3897	2.5121	3.9011	3.1838	3.9284	2.3527	3.2178	1.7873	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.843	C1	C2	C5	112.360
C1	C2	H8	104.408	C2	C1	O6	125.617
C2	C1	H7	114.265	C2	C3	C4	114.026
C2	C3	H9	108.915	C2	C3	H10	108.495
C2	C5	H14	110.630	C2	C5	H15	110.937
C2	C5	H16	111.221	C3	C2	C5	114.341
C3	C2	H8	106.553	C3	C4	H11	110.775
C3	C4	H12	111.903	C3	C4	H13	111.114
C4	C3	H9	109.037	C4	C3	H10	109.831
C5	C2	H8	109.714	O6	C1	H7	120.117
H9	C3	H10	106.245	H11	C4	H12	107.406
H11	C4	H13	107.684	H12	C4	H13	107.769
H14	C5	H15	107.184	H14	C5	H16	108.372
H15	C5	H16	108.360

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

using model chemistry: PBEPBEultrafine/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	0.010
2	C	0.205
3	C	-0.203
4	C	-0.669
5	C	-0.695
6	O	-0.336
7	H	0.117
8	H	0.177
9	H	0.164
10	H	0.177
11	H	0.173
12	H	0.172
13	H	0.171
14	H	0.184
15	H	0.188
16	H	0.164

	x	y	z	Total
	2.812	-0.383	0.809	2.951
CHELPG
AIM
ESP

	x	y	z
x	11.525	-0.207	0.347
y	-0.207	9.715	-0.274
z	0.347	-0.274	8.119

<r²>	207.314
(<r²>)^1/2	14.398

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

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

States and conformations

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