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	hartrees
Energy at 0K	-270.310301
Energy at 298.15K	-270.320824
HF Energy	-270.310301
Nuclear repulsion energy	241.232305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3041	6.29
2	A	3081	3023	20.24
3	A	3079	3022	5.87
4	A	3067	3009	22.18
5	A	3006	2950	14.12
6	A	2997	2941	10.85
7	A	2985	2929	19.25
8	A	2961	2905	19.17
9	A	2903	2848	12.35
10	A	2769	2717	123.89
11	A	1822	1788	152.63
12	A	1450	1423	5.84
13	A	1440	1413	11.52
14	A	1438	1411	10.72
15	A	1429	1402	11.82
16	A	1419	1392	4.31
17	A	1374	1348	7.33
18	A	1360	1334	9.85
19	A	1348	1323	6.75
20	A	1319	1294	2.95
21	A	1311	1287	6.54
22	A	1252	1229	3.37
23	A	1213	1191	1.02
24	A	1157	1135	4.39
25	A	1149	1128	0.67
26	A	1094	1074	0.85
27	A	1046	1026	0.20
28	A	996	977	18.27
29	A	938	920	10.10
30	A	924	907	25.63
31	A	887	871	2.01
32	A	798	783	5.04
33	A	757	743	5.47
34	A	636	624	4.92
35	A	396	389	0.91
36	A	387	379	1.10
37	A	279	274	5.98
38	A	260	255	0.45
39	A	228	224	2.85
40	A	169	166	0.82
41	A	86	85	0.77
42	A	74	72	3.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.352	-0.706	0.167
C2	-0.081	0.057	0.365
C3	1.067	-0.681	-0.311
C4	2.423	-0.119	0.042
C5	-0.232	1.494	-0.062
O6	-2.404	-0.219	-0.183
H7	-1.262	-1.814	0.370
H8	0.109	0.002	1.464
H9	1.018	-1.753	-0.036
H10	0.912	-0.640	-1.407
H11	3.236	-0.683	-0.443
H12	2.519	0.934	-0.272
H13	2.594	-0.154	1.132
H14	-0.326	1.555	-1.160
H15	-1.151	1.929	0.361
H16	0.630	2.106	0.245

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4961	2.4653	3.8224	2.4791	1.2112	1.1299	2.0781	2.5987	2.7577	4.6279	4.2265	4.0998	2.8150	2.6502	3.4412
C2	1.4961		1.5226	2.5306	1.5064	2.4031	2.2129	1.1158	2.1552	2.1475	3.4927	2.8162	2.7906	2.1517	2.1564	2.1717
C3	2.4653	1.5226		1.5101	2.5453	3.5038	2.6776	2.1289	1.1080	1.1076	2.1730	2.1722	2.1665	2.7675	3.4903	2.8748
C4	3.8224	2.5306	1.5101		3.1082	4.8334	4.0695	2.7184	2.1567	2.1573	1.1018	1.1031	1.1043	3.4355	4.1314	2.8641
C5	2.4791	1.5064	2.5453	3.1082		2.7683	3.4912	2.1604	3.4794	2.7695	4.1120	2.8148	3.4828	1.1038	1.1011	1.1010
O6	1.2112	2.4031	3.5038	4.8334	2.7683		2.0385	3.0125	3.7533	3.5598	5.6648	5.0565	5.1688	2.9013	2.5453	3.8460
H7	1.1299	2.2129	2.6776	4.0695	3.4912	2.0385		2.5251	2.3165	3.0431	4.7084	4.7178	4.2670	3.8164	3.7449	4.3544
H8	2.0781	1.1158	2.1289	2.7184	2.1604	3.0125	2.5251		2.4811	3.0489	3.7256	3.1123	2.5119	3.0792	2.5525	2.4861
H9	2.5987	2.1552	1.1080	2.1567	3.4794	3.7533	2.3165	2.4811		1.7694	2.4959	3.0870	2.5309	3.7433	4.2920	3.8884
H10	2.7577	2.1475	1.1076	2.1573	2.7695	3.5598	3.0431	3.0489	1.7694		2.5160	2.5191	3.0844	2.5317	3.7391	3.2163
H11	4.6279	3.4927	2.1730	1.1018	4.1120	5.6648	4.7084	3.7256	2.4959	2.5160		1.7772	1.7814	4.2668	5.1683	3.8777
H12	4.2265	2.8162	2.1722	1.1031	2.8148	5.0565	4.7178	3.1123	3.0870	2.5191	1.7772		1.7787	3.0436	3.8542	2.2813
H13	4.0998	2.7906	2.1665	1.1043	3.4828	5.1688	4.2670	2.5119	2.5309	3.0844	1.7814	1.7787		4.0869	4.3544	3.1227
H14	2.8150	2.1517	2.7675	3.4355	1.1038	2.9013	3.8164	3.0792	3.7433	2.5317	4.2668	3.0436	4.0869		1.7704	1.7863
H15	2.6502	2.1564	3.4903	4.1314	1.1011	2.5453	3.7449	2.5525	4.2920	3.7391	5.1683	3.8542	4.3544	1.7704		1.7937
H16	3.4412	2.1717	2.8748	2.8641	1.1010	3.8460	4.3544	2.4861	3.8884	3.2163	3.8777	2.2813	3.1227	1.7863	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.507	C1	C2	C5	111.312
C1	C2	H8	104.492	C2	C1	O6	124.818
C2	C1	H7	114.132	C2	C3	C4	113.115
C2	C3	H9	109.011	C2	C3	H10	108.432
C2	C5	H14	110.083	C2	C5	H15	110.616
C2	C5	H16	111.853	C3	C2	C5	114.342
C3	C2	H8	106.567	C3	C4	H11	111.655
C3	C4	H12	111.504	C3	C4	H13	110.974
C4	C3	H9	109.982	C4	C3	H10	110.047
C5	C2	H8	110.058	O6	C1	H7	121.050
H9	C3	H10	105.992	H11	C4	H12	107.426
H11	C4	H13	107.703	H12	C4	H13	107.368
H14	C5	H15	106.825	H14	C5	H16	108.229
H15	C5	H16	109.076

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

using model chemistry: LSDA/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	0.219
2	C	-0.151
3	C	-0.252
4	C	-0.425
5	C	-0.420
6	O	-0.343
7	H	0.079
8	H	0.149
9	H	0.131
10	H	0.142
11	H	0.145
12	H	0.146
13	H	0.140
14	H	0.148
15	H	0.159
16	H	0.134

	x	y	z	Total
	2.527	-0.393	0.622	2.632
CHELPG
AIM
ESP

	x	y	z
x	9.980	-0.236	0.231
y	-0.236	8.574	-0.197
z	0.231	-0.197	7.053

<r²>	200.824
(<r²>)^1/2	14.171

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

using model chemistry: LSDA/6-31G**

States and conformations

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