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	hartrees
Energy at 0K	-270.322157
Energy at 298.15K	-270.332697
HF Energy	-270.322157
Nuclear repulsion energy	240.994484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3042	7.33
2	A	3072	3026	19.17
3	A	3071	3025	8.89
4	A	3058	3013	24.44
5	A	3001	2956	13.84
6	A	2989	2944	14.31
7	A	2977	2933	24.57
8	A	2956	2911	22.34
9	A	2898	2854	15.71
10	A	2785	2743	119.76
11	A	1797	1770	203.21
12	A	1440	1419	8.44
13	A	1431	1410	16.85
14	A	1428	1407	13.01
15	A	1420	1398	14.26
16	A	1411	1390	3.72
17	A	1365	1344	9.25
18	A	1352	1332	11.92
19	A	1341	1321	5.33
20	A	1313	1294	6.39
21	A	1305	1285	3.69
22	A	1247	1228	4.32
23	A	1206	1188	2.43
24	A	1152	1134	3.08
25	A	1142	1125	0.67
26	A	1088	1071	0.56
27	A	1040	1024	0.24
28	A	993	978	18.01
29	A	935	921	11.37
30	A	919	905	27.16
31	A	887	873	2.05
32	A	792	780	4.67
33	A	755	744	4.84
34	A	638	628	5.17
35	A	395	389	1.09
36	A	385	379	1.05
37	A	274	270	4.99
38	A	261	257	0.48
39	A	224	221	3.23
40	A	182	179	0.69
41	A	93	92	2.26
42	A	74	73	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.351	-0.701	0.185
C2	-0.083	0.067	0.372
C3	1.057	-0.680	-0.312
C4	2.423	-0.132	0.034
C5	-0.226	1.504	-0.057
O6	-2.400	-0.230	-0.204
H7	-1.275	-1.799	0.431
H8	0.116	0.011	1.469
H9	1.003	-1.753	-0.039
H10	0.897	-0.634	-1.408
H11	3.225	-0.708	-0.455
H12	2.532	0.919	-0.283
H13	2.599	-0.170	1.124
H14	-0.366	1.564	-1.150
H15	-1.112	1.968	0.405
H16	0.664	2.096	0.211

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4945	2.4596	3.8196	2.4878	1.2137	1.1281	2.0762	2.5880	2.7560	4.6212	4.2335	4.0956	2.8079	2.6889	3.4480
C2	1.4945		1.5254	2.5360	1.5069	2.4064	2.2150	1.1163	2.1583	2.1493	3.4970	2.8271	2.7958	2.1541	2.1626	2.1688
C3	2.4596	1.5254		1.5115	2.5464	3.4884	2.6914	2.1303	1.1083	1.1082	2.1729	2.1756	2.1686	2.7866	3.4982	2.8529
C4	3.8196	2.5360	1.5115		3.1145	4.8297	4.0753	2.7202	2.1560	2.1586	1.1025	1.1036	1.1051	3.4723	4.1287	2.8443
C5	2.4878	1.5069	2.5464	3.1145		2.7856	3.5004	2.1618	3.4812	2.7676	4.1187	2.8280	3.4897	1.1044	1.1019	1.1018
O6	1.2137	2.4064	3.4884	4.8297	2.7856		2.0327	3.0317	3.7316	3.5330	5.6514	5.0648	5.1736	2.8727	2.6197	3.8700
H7	1.1281	2.2150	2.6914	4.0753	3.5004	2.0327		2.5083	2.3258	3.0748	4.7146	4.7319	4.2599	3.8260	3.7712	4.3572
H8	2.0762	1.1163	2.1303	2.7202	2.1618	3.0317	2.5083		2.4843	3.0502	3.7266	3.1193	2.5136	3.0830	2.5441	2.4960
H9	2.5880	2.1583	1.1083	2.1560	3.4812	3.7316	2.3258	2.4843		1.7713	2.4911	3.0883	2.5315	3.7565	4.3032	3.8722
H10	2.7560	2.1493	1.1082	2.1586	2.7676	3.5330	3.0748	3.0502	1.7713		2.5170	2.5200	3.0866	2.5483	3.7544	3.1831
H11	4.6212	3.4970	2.1729	1.1025	4.1187	5.6514	4.7146	3.7266	2.4911	2.5170		1.7773	1.7822	4.3063	5.1690	3.8560
H12	4.2335	2.8271	2.1756	1.1036	2.8280	5.0648	4.7319	3.1193	3.0883	2.5200	1.7773		1.7809	3.0927	3.8541	2.2624
H13	4.0956	2.7958	2.1686	1.1051	3.4897	5.1736	4.2599	2.5136	2.5315	3.0866	1.7822	1.7809		4.1199	4.3436	3.1167
H14	2.8079	2.1541	2.7866	3.4723	1.1044	2.8727	3.8260	3.0830	3.7565	2.5483	4.3063	3.0927	4.1199		1.7715	1.7885
H15	2.6889	2.1626	3.4982	4.1287	1.1019	2.6197	3.7712	2.5441	4.3032	3.7544	5.1690	3.8541	4.3436	1.7715		1.7917
H16	3.4480	2.1688	2.8529	2.8443	1.1018	3.8700	4.3572	2.4960	3.8722	3.1831	3.8560	2.2624	3.1167	1.7885	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.065	C1	C2	C5	111.964
C1	C2	H8	104.420	C2	C1	O6	125.061
C2	C1	H7	114.536	C2	C3	C4	113.248
C2	C3	H9	109.040	C2	C3	H10	108.360
C2	C5	H14	110.202	C2	C5	H15	111.032
C2	C5	H16	111.529	C3	C2	C5	114.230
C3	C2	H8	106.463	C3	C4	H11	111.498
C3	C4	H12	111.644	C3	C4	H13	111.000
C4	C3	H9	109.811	C4	C3	H10	110.023
C5	C2	H8	110.104	O6	C1	H7	120.402
H9	C3	H10	106.099	H11	C4	H12	107.339
H11	C4	H13	107.671	H12	C4	H13	107.478
H14	C5	H15	106.820	H14	C5	H16	108.316
H15	C5	H16	108.787

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

using model chemistry: LSDA/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	0.089
2	C	-0.008
3	C	-0.261
4	C	-0.659
5	C	-0.663
6	O	-0.349
7	H	0.129
8	H	0.197
9	H	0.179
10	H	0.196
11	H	0.190
12	H	0.186
13	H	0.187
14	H	0.203
15	H	0.207
16	H	0.177

	x	y	z	Total
	2.864	-0.439	0.771	2.998
CHELPG
AIM
ESP

	x	y	z
x	11.399	-0.243	0.326
y	-0.243	9.737	-0.240
z	0.326	-0.240	8.136

<r²>	201.847
(<r²>)^1/2	14.207

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

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

States and conformations

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