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	hartrees
Energy at 0K	-271.639849
Energy at 298.15K	-271.650389
HF Energy	-271.639849
Nuclear repulsion energy	236.735776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3050	19.67
2	A	3033	3038	24.26
3	A	3024	3029	36.74
4	A	3015	3020	38.38
5	A	2967	2972	16.17
6	A	2963	2968	24.57
7	A	2951	2956	24.82
8	A	2930	2935	32.03
9	A	2877	2881	20.91
10	A	2719	2724	156.10
11	A	1738	1740	158.88
12	A	1441	1443	2.72
13	A	1434	1437	6.50
14	A	1429	1431	3.45
15	A	1423	1426	5.88
16	A	1416	1418	1.42
17	A	1370	1372	6.43
18	A	1362	1365	0.15
19	A	1349	1351	2.40
20	A	1319	1321	10.16
21	A	1304	1306	0.28
22	A	1258	1260	2.34
23	A	1223	1225	0.43
24	A	1148	1150	1.77
25	A	1118	1119	3.87
26	A	1077	1078	2.03
27	A	1006	1007	0.03
28	A	980	981	11.71
29	A	947	948	6.09
30	A	904	905	3.21
31	A	867	869	22.49
32	A	768	769	5.91
33	A	755	756	3.09
34	A	633	635	5.13
35	A	396	396	1.14
36	A	377	378	0.35
37	A	279	280	4.52
38	A	262	262	0.69
39	A	223	223	1.38
40	A	185	186	0.47
41	A	92	92	1.42
42	A	75	75	2.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.380	-0.719	0.200
C2	-0.086	0.082	0.376
C3	1.084	-0.666	-0.332
C4	2.488	-0.149	0.042
C5	-0.260	1.549	-0.057
O6	-2.437	-0.273	-0.217
H7	-1.286	-1.810	0.498
H8	0.123	0.036	1.474
H9	1.019	-1.748	-0.081
H10	0.937	-0.595	-1.433
H11	3.274	-0.743	-0.467
H12	2.632	0.911	-0.250
H13	2.665	-0.224	1.136
H14	-0.445	1.617	-1.148
H15	-1.131	2.009	0.450
H16	0.638	2.151	0.181

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5315	2.5211	3.9124	2.5426	1.2211	1.1351	2.1095	2.6252	2.8372	4.7018	4.3536	4.1806	2.8546	2.7505	3.5085
C2	1.5315		1.5588	2.6059	1.5394	2.4501	2.2442	1.1190	2.1861	2.1854	3.5615	2.9099	2.8703	2.1926	2.1926	2.2006
C3	2.5211	1.5588		1.5419	2.6055	3.5449	2.7601	2.1631	1.1126	1.1126	2.1960	2.2111	2.2022	2.8663	3.5593	2.8973
C4	3.9124	2.6059	1.5419		3.2319	4.9333	4.1486	2.7709	2.1743	2.1859	1.1090	1.1087	1.1106	3.6249	4.2326	2.9544
C5	2.5426	1.5394	2.6055	3.2319		2.8433	3.5564	2.1864	3.5365	2.8147	4.2325	2.9683	3.6221	1.1092	1.1071	1.1072
O6	1.2211	2.4501	3.5449	4.9333	2.8433		2.0494	3.0832	3.7603	3.6012	5.7364	5.2058	5.2782	2.8993	2.7122	3.9358
H7	1.1351	2.2442	2.7601	4.1486	3.5564	2.0494		2.5191	2.3779	3.1860	4.7824	4.8288	4.3051	3.8942	3.8225	4.4154
H8	2.1095	1.1190	2.1631	2.7709	2.1864	3.0832	2.5191		2.5305	3.0839	3.7823	3.1676	2.5773	3.1144	2.5517	2.5321
H9	2.6252	2.1861	1.1126	2.1743	3.5365	3.7603	2.3779	2.5305		1.7785	2.4990	3.1141	2.5519	3.8216	4.3605	3.9258
H10	2.8372	2.1854	1.1126	2.1859	2.8147	3.6012	3.1860	3.0839	1.7785		2.5335	2.5572	3.1177	2.6235	3.8207	3.1984
H11	4.7018	3.5615	2.1960	1.1090	4.2325	5.7364	4.7824	3.7823	2.4990	2.5335		1.7870	1.7915	4.4576	5.2739	3.9673
H12	4.3536	2.9099	2.2111	1.1087	2.9683	5.2058	4.8288	3.1676	3.1141	2.5572	1.7870		1.7909	3.2830	3.9816	2.3870
H13	4.1806	2.8703	2.2022	1.1106	3.6221	5.2782	4.3051	2.5773	2.5519	3.1177	1.7915	1.7909		4.2752	4.4560	3.2642
H14	2.8546	2.1926	2.8663	3.6249	1.1092	2.8993	3.8942	3.1144	3.8216	2.6235	4.4576	3.2830	4.2752		1.7827	1.7963
H15	2.7505	2.1926	3.5593	4.2326	1.1071	2.7122	3.8225	2.5517	4.3605	3.8207	5.2739	3.9816	4.4560	1.7827		1.7950
H16	3.5085	2.2006	2.8973	2.9544	1.1072	3.9358	4.4154	2.5321	3.9258	3.1984	3.9673	2.3870	3.2642	1.7963	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.331	C1	C2	C5	111.780
C1	C2	H8	104.393	C2	C1	O6	125.391
C2	C1	H7	113.787	C2	C3	C4	114.364
C2	C3	H9	108.683	C2	C3	H10	108.631
C2	C5	H14	110.700	C2	C5	H15	110.835
C2	C5	H16	111.459	C3	C2	C5	114.482
C3	C2	H8	106.599	C3	C4	H11	110.804
C3	C4	H12	112.025	C3	C4	H13	111.198
C4	C3	H9	108.911	C4	C3	H10	109.809
C5	C2	H8	109.648	O6	C1	H7	120.823
H9	C3	H10	106.117	H11	C4	H12	107.371
H11	C4	H13	107.635	H12	C4	H13	107.602
H14	C5	H15	107.095	H14	C5	H16	108.277
H15	C5	H16	108.323

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

using model chemistry: BLYP/cc-pVDZ

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	0.157
2	C	-0.102
3	C	0.012
4	C	0.024
5	C	0.071
6	O	-0.158
7	H	-0.041
8	H	-0.004
9	H	-0.009
10	H	0.000
11	H	0.006
12	H	0.015
13	H	0.007
14	H	0.012
15	H	0.011
16	H	0.000

	x	y	z	Total
	2.345	-0.309	0.642	2.451
CHELPG
AIM
ESP

	x	y	z
x	10.514	-0.241	0.226
y	-0.241	9.099	-0.268
z	0.226	-0.268	7.469

<r²>	209.100
(<r²>)^1/2	14.460

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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