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	hartrees
Energy at 0K	-270.035934
Energy at 298.15K	-270.047032
HF Energy	-270.035934
Nuclear repulsion energy	240.696610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	2961	28.46
2	A	3271	2952	37.26
3	A	3261	2943	58.13
4	A	3249	2932	52.71
5	A	3207	2895	29.52
6	A	3201	2889	16.29
7	A	3185	2874	23.87
8	A	3172	2863	50.82
9	A	3145	2839	28.91
10	A	3102	2799	92.38
11	A	2022	1825	217.20
12	A	1637	1478	2.40
13	A	1634	1474	6.78
14	A	1625	1467	3.80
15	A	1622	1464	6.21
16	A	1615	1458	0.94
17	A	1567	1414	10.18
18	A	1554	1402	1.90
19	A	1543	1393	4.34
20	A	1515	1368	2.11
21	A	1489	1344	2.40
22	A	1432	1293	0.75
23	A	1395	1259	0.41
24	A	1300	1173	0.79
25	A	1264	1141	4.03
26	A	1220	1101	8.12
27	A	1122	1013	1.15
28	A	1093	986	8.67
29	A	1061	958	3.63
30	A	1018	919	1.40
31	A	973	878	12.68
32	A	852	769	5.32
33	A	830	749	4.21
34	A	710	641	14.21
35	A	433	390	0.81
36	A	416	375	0.98
37	A	318	287	6.51
38	A	281	253	0.93
39	A	252	227	3.43
40	A	220	199	0.47
41	A	99	90	3.36
42	A	80	72	6.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.374	-0.700	0.207
C2	-0.089	0.078	0.395
C3	1.056	-0.679	-0.305
C4	2.450	-0.142	0.017
C5	-0.244	1.529	-0.053
O6	-2.382	-0.260	-0.244
H7	-1.326	-1.750	0.527
H8	0.109	0.049	1.469
H9	1.014	-1.728	-0.016
H10	0.894	-0.651	-1.381
H11	3.211	-0.757	-0.452
H12	2.586	0.873	-0.339
H13	2.633	-0.148	1.088
H14	-0.407	1.586	-1.124
H15	-1.095	1.990	0.431
H16	0.639	2.108	0.190

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5137	2.4841	3.8697	2.5123	1.1881	1.0986	2.0868	2.6096	2.7691	4.6331	4.2958	4.1406	2.8163	2.7139	3.4553
C2	1.5137		1.5411	2.5769	1.5265	2.4038	2.2106	1.0925	2.1553	2.1562	3.5083	2.8856	2.8188	2.1641	2.1616	2.1670
C3	2.4841	1.5411		1.5282	2.5747	3.4642	2.7414	2.1386	1.0883	1.0881	2.1614	2.1792	2.1704	2.8186	3.5070	2.8618
C4	3.8697	2.5769	1.5282		3.1711	4.8407	4.1360	2.7611	2.1396	2.1528	1.0852	1.0842	1.0865	3.5293	4.1583	2.8943
C5	2.5123	1.5265	2.5747	3.1711		2.7941	3.5008	2.1516	3.4911	2.7940	4.1622	2.9189	3.5206	1.0849	1.0830	1.0838
O6	1.1881	2.4038	3.4642	4.8407	2.7941		1.9816	3.0390	3.7063	3.4893	5.6191	5.0961	5.1906	2.8428	2.6789	3.8631
H7	1.0986	2.2106	2.7414	4.1360	3.5008	1.9816		2.4868	2.4026	3.1267	4.7469	4.7887	4.3082	3.8336	3.7484	4.3428
H8	2.0868	1.0925	2.1386	2.7611	2.1516	3.0390	2.4868		2.4862	3.0371	3.7366	3.1747	2.5604	3.0579	2.5091	2.4810
H9	2.6096	2.1553	1.0883	2.1396	3.4911	3.7063	2.4026	2.4862		1.7423	2.4413	3.0557	2.5176	3.7719	4.2981	3.8599
H10	2.7691	2.1562	1.0881	2.1528	2.7940	3.4893	3.1267	3.0371	1.7423		2.4987	2.5036	3.0616	2.6003	3.7704	3.1850
H11	4.6331	3.5083	2.1614	1.0852	4.1622	5.6191	4.7469	3.7366	2.4413	2.4987		1.7496	1.7542	4.3632	5.1844	3.9041
H12	4.2958	2.8856	2.1792	1.0842	2.9189	5.0961	4.7887	3.1747	3.0557	2.5036	1.7496		1.7554	3.1756	3.9235	2.3659
H13	4.1406	2.8188	2.1704	1.0865	3.5206	5.1906	4.3082	2.5604	2.5176	3.0616	1.7542	1.7554		4.1411	4.3486	3.1429
H14	2.8163	2.1641	2.8186	3.5293	1.0849	2.8428	3.8336	3.0579	3.7719	2.6003	4.3632	3.1756	4.1411		1.7483	1.7591
H15	2.7139	2.1616	3.5070	4.1583	1.0830	2.6789	3.7484	2.5091	4.2981	3.7704	5.1844	3.9235	4.3486	1.7483		1.7549
H16	3.4553	2.1670	2.8618	2.8943	1.0838	3.8631	4.3428	2.4810	3.8599	3.1850	3.9041	2.3659	3.1429	1.7591	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.813	C1	C2	C5	111.454
C1	C2	H8	105.250	C2	C1	O6	125.241
C2	C1	H7	114.681	C2	C3	C4	114.188
C2	C3	H9	108.887	C2	C3	H10	108.969
C2	C5	H14	110.801	C2	C5	H15	110.710
C2	C5	H16	111.103	C3	C2	C5	114.137
C3	C2	H8	107.370	C3	C4	H11	110.446
C3	C4	H12	111.941	C3	C4	H13	111.088
C4	C3	H9	108.551	C4	C3	H10	109.592
C5	C2	H8	109.363	O6	C1	H7	120.079
H9	C3	H10	106.359	H11	C4	H12	107.510
H11	C4	H13	107.750	H12	C4	H13	107.933
H14	C5	H15	107.503	H14	C5	H16	108.422
H15	C5	H16	108.178

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

using model chemistry: HF/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	0.395
2	C	-0.234
3	C	-0.228
4	C	-0.333
5	C	-0.314
6	O	-0.486
7	H	0.095
8	H	0.133
9	H	0.116
10	H	0.126
11	H	0.121
12	H	0.121
13	H	0.113
14	H	0.126
15	H	0.136
16	H	0.113

	x	y	z	Total
	2.794	-0.643	0.955	3.022
CHELPG
AIM
ESP

	x	y	z
x	8.897	-0.272	0.295
y	-0.272	7.757	-0.249
z	0.295	-0.249	6.734

<r²>	203.261
(<r²>)^1/2	14.257

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

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

States and conformations

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