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	hartrees
Energy at 0K	-271.558494
Energy at 298.15K	-271.569277
HF Energy	-271.233040
Nuclear repulsion energy	239.864330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3153	22.97
2	A	3144	3144	28.15
3	A	3137	3137	43.36
4	A	3127	3127	40.88
5	A	3080	3080	23.66
6	A	3073	3073	15.13
7	A	3060	3060	24.93
8	A	3044	3044	34.19
9	A	3009	3009	20.42
10	A	2898	2898	135.86
11	A	1794	1794	153.97
12	A	1545	1545	4.16
13	A	1537	1537	13.53
14	A	1531	1531	7.30
15	A	1528	1528	9.21
16	A	1517	1517	0.22
17	A	1454	1454	11.64
18	A	1446	1446	3.29
19	A	1431	1431	2.24
20	A	1399	1399	5.21
21	A	1380	1380	1.44
22	A	1335	1335	2.87
23	A	1296	1296	0.91
24	A	1212	1212	1.55
25	A	1178	1178	3.57
26	A	1133	1133	3.71
27	A	1060	1060	0.05
28	A	1031	1031	10.82
29	A	993	993	8.44
30	A	948	948	3.29
31	A	915	915	18.16
32	A	800	800	5.83
33	A	787	787	2.81
34	A	669	669	7.66
35	A	412	412	0.88
36	A	391	391	0.55
37	A	296	296	5.02
38	A	266	266	0.44
39	A	235	235	2.55
40	A	199	199	0.39
41	A	95	95	2.64
42	A	77	77	3.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.376	-0.694	0.220
C2	-0.085	0.079	0.405
C3	1.052	-0.688	-0.300
C4	2.447	-0.145	0.005
C5	-0.230	1.528	-0.047
O6	-2.391	-0.254	-0.264
H7	-1.334	-1.751	0.564
H8	0.123	0.046	1.485
H9	1.008	-1.742	-0.004
H10	0.873	-0.665	-1.381
H11	3.214	-0.761	-0.470
H12	2.577	0.875	-0.360
H13	2.642	-0.143	1.080
H14	-0.391	1.581	-1.126
H15	-1.088	2.000	0.430
H16	0.659	2.111	0.196

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5154	2.4823	3.8681	2.5143	1.2081	1.1123	2.0964	2.6130	2.7608	4.6416	4.2917	4.1455	2.8211	2.7181	3.4651
C2	1.5154		1.5420	2.5739	1.5246	2.4235	2.2215	1.1010	2.1629	2.1590	3.5152	2.8819	2.8186	2.1663	2.1676	2.1737
C3	2.4823	1.5420		1.5283	2.5720	3.4699	2.7513	2.1420	1.0956	1.0955	2.1703	2.1843	2.1753	2.8127	3.5127	2.8693
C4	3.8681	2.5739	1.5283		3.1573	4.8469	4.1464	2.7622	2.1500	2.1604	1.0918	1.0909	1.0930	3.5093	4.1576	2.8852
C5	2.5143	1.5246	2.5720	3.1573		2.8091	3.5137	2.1610	3.4963	2.7936	4.1566	2.8985	3.5086	1.0918	1.0901	1.0903
O6	1.2081	2.4235	3.4699	4.8469	2.8091		2.0112	3.0776	3.7191	3.4745	5.6316	5.0951	5.2106	2.8475	2.6945	3.8862
H7	1.1123	2.2215	2.7513	4.1464	3.5137	2.0112		2.4908	2.4098	3.1361	4.7682	4.8006	4.3203	3.8536	3.7622	4.3615
H8	2.0964	1.1010	2.1420	2.7622	2.1610	3.0776	2.4908		2.4896	3.0468	3.7451	3.1799	2.5581	3.0724	2.5301	2.4922
H9	2.6130	2.1629	1.0956	2.1500	3.4963	3.7191	2.4098	2.4896		1.7526	2.4591	3.0717	2.5309	3.7758	4.3113	3.8736
H10	2.7608	2.1590	1.0955	2.1604	2.7936	3.4745	3.1361	3.0468	1.7526		2.5135	2.5128	3.0753	2.5903	3.7727	3.1998
H11	4.6416	3.5152	2.1703	1.0918	4.1566	5.6316	4.7682	3.7451	2.4591	2.5135		1.7589	1.7638	4.3489	5.1909	3.9012
H12	4.2917	2.8819	2.1843	1.0909	2.8985	5.0951	4.8006	3.1799	3.0717	2.5128	1.7589		1.7648	3.1454	3.9146	2.3486
H13	4.1455	2.8186	2.1753	1.0930	3.5086	5.2106	4.3203	2.5581	2.5309	3.0753	1.7638	1.7648		4.1279	4.3511	3.1294
H14	2.8211	2.1663	2.8127	3.5093	1.0918	2.8475	3.8536	3.0724	3.7758	2.5903	4.3489	3.1454	4.1279		1.7560	1.7695
H15	2.7181	2.1676	3.5127	4.1576	1.0901	2.6945	3.7622	2.5301	4.3113	3.7727	5.1909	3.9146	4.3511	1.7560		1.7661
H16	3.4651	2.1737	2.8693	2.8852	1.0903	3.8862	4.3615	2.4922	3.8736	3.1998	3.9012	2.3486	3.1294	1.7695	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.563	C1	C2	C5	111.600
C1	C2	H8	105.401	C2	C1	O6	125.328
C2	C1	H7	114.565	C2	C3	C4	113.931
C2	C3	H9	108.997	C2	C3	H10	108.709
C2	C5	H14	110.691	C2	C5	H15	110.897
C2	C5	H16	111.378	C3	C2	C5	114.009
C3	C2	H8	107.095	C3	C4	H11	110.759
C3	C4	H12	111.937	C3	C4	H13	111.084
C4	C3	H9	108.935	C4	C3	H10	109.751
C5	C2	H8	109.726	O6	C1	H7	120.104
H9	C3	H10	106.232	H11	C4	H12	107.383
H11	C4	H13	107.670	H12	C4	H13	107.818
H14	C5	H15	107.175	H14	C5	H16	108.366
H15	C5	H16	108.184

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

using model chemistry: B2PLYP=FULL/6-311G*

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

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

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