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	hartrees
Energy at 0K	-270.138477
Energy at 298.15K	-270.149231
HF Energy	-270.138477
Nuclear repulsion energy	240.261264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3039	13.10
2	A	3166	3029	16.59
3	A	3157	3020	31.29
4	A	3150	3014	26.97
5	A	3109	2975	9.86
6	A	3092	2958	10.69
7	A	3076	2943	17.81
8	A	3064	2931	22.85
9	A	3044	2912	8.35
10	A	2920	2794	116.00
11	A	1768	1691	99.13
12	A	1571	1503	6.69
13	A	1564	1496	11.68
14	A	1557	1489	6.73
15	A	1554	1487	18.15
16	A	1539	1472	0.18
17	A	1464	1401	17.00
18	A	1456	1393	11.56
19	A	1442	1380	0.17
20	A	1393	1333	4.58
21	A	1372	1313	1.23
22	A	1338	1280	3.82
23	A	1306	1249	1.51
24	A	1219	1167	1.65
25	A	1182	1131	3.68
26	A	1147	1098	4.85
27	A	1058	1012	1.75
28	A	1036	991	8.31
29	A	1014	970	22.54
30	A	965	923	3.16
31	A	920	880	21.25
32	A	816	781	6.58
33	A	799	764	4.21
34	A	669	640	6.01
35	A	411	393	0.83
36	A	396	379	0.89
37	A	297	284	8.08
38	A	264	252	0.78
39	A	230	220	2.18
40	A	179	171	0.85
41	A	79	76	2.40
42	A	78	75	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	-0.712	0.191
C2	-0.076	0.052	0.411
C3	1.065	-0.688	-0.316
C4	2.443	-0.108	0.022
C5	-0.245	1.493	-0.058
O6	-2.402	-0.216	-0.222
H7	-1.283	-1.789	0.433
H8	0.138	0.018	1.491
H9	1.039	-1.749	-0.038
H10	0.886	-0.628	-1.395
H11	3.234	-0.669	-0.482
H12	2.514	0.936	-0.292
H13	2.622	-0.156	1.101
H14	-0.392	1.511	-1.141
H15	-1.129	1.939	0.401
H16	0.628	2.097	0.191

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5104	2.4777	3.8543	2.4831	1.2257	1.1071	2.1137	2.6242	2.7507	4.6431	4.2375	4.1220	2.7656	2.6692	3.4415
C2	1.5104		1.5424	2.5536	1.5250	2.4262	2.2020	1.1007	2.1656	2.1564	3.5031	2.8255	2.7918	2.1535	2.1614	2.1743
C3	2.4777	1.5424		1.5327	2.5579	3.5008	2.6994	2.1498	1.0968	1.0954	2.1751	2.1767	2.1708	2.7643	3.4978	2.8650
C4	3.8543	2.5536	1.5327		3.1298	4.8527	4.1084	2.7355	2.1602	2.1684	1.0929	1.0923	1.0940	3.4658	4.1347	2.8609
C5	2.4831	1.5250	2.5579	3.1298		2.7572	3.4773	2.1723	3.4875	2.7507	4.1180	2.8249	3.5042	1.0931	1.0915	1.0910
O6	1.2257	2.4262	3.5008	4.8527	2.7572		2.0386	3.0731	3.7723	3.5155	5.6604	5.0502	5.1956	2.8048	2.5798	3.8352
H7	1.1071	2.2020	2.6994	4.1084	3.4773	2.0386		2.5314	2.3702	3.0649	4.7429	4.7297	4.2852	3.7629	3.7318	4.3379
H8	2.1137	1.1007	2.1498	2.7355	2.1723	3.0731	2.5314		2.5044	3.0499	3.7344	3.1087	2.5198	3.0713	2.5461	2.5000
H9	2.6242	2.1656	1.0968	2.1602	3.4875	3.7723	2.3702	2.5044		1.7669	2.4859	3.0737	2.5175	3.7274	4.3012	3.8751
H10	2.7507	2.1564	1.0954	2.1684	2.7507	3.5155	3.0649	3.0499	1.7669		2.5193	2.5123	3.0760	2.5046	3.7253	3.1637
H11	4.6431	3.5031	2.1751	1.0929	4.1180	5.6604	4.7429	3.7344	2.4859	2.5193		1.7688	1.7726	4.2819	5.1594	3.8592
H12	4.2375	2.8255	2.1767	1.0923	2.8249	5.0502	4.7297	3.1087	3.0737	2.5123	1.7688		1.7726	3.0820	3.8422	2.2670
H13	4.1220	2.7918	2.1708	1.0940	3.5042	5.1956	4.2852	2.5198	2.5175	3.0760	1.7726	1.7726		4.1091	4.3529	3.1426
H14	2.7656	2.1535	2.7643	3.4658	1.0931	2.8048	3.7629	3.0713	3.7274	2.5046	4.2819	3.0820	4.1091		1.7620	1.7778
H15	2.6692	2.1614	3.4978	4.1347	1.0915	2.5798	3.7318	2.5461	4.3012	3.7253	5.1594	3.8422	4.3529	1.7620		1.7772
H16	3.4415	2.1743	2.8650	2.8609	1.0910	3.8352	4.3379	2.5000	3.8751	3.1637	3.8592	2.2670	3.1426	1.7778	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.504	C1	C2	C5	109.777
C1	C2	H8	107.052	C2	C1	O6	124.604
C2	C1	H7	113.653	C2	C3	C4	112.281
C2	C3	H9	109.112	C2	C3	H10	108.481
C2	C5	H14	109.578	C2	C5	H15	110.294
C2	C5	H16	111.354	C3	C2	C5	113.004
C3	C2	H8	107.680	C3	C4	H11	110.762
C3	C4	H12	110.916	C3	C4	H13	110.350
C4	C3	H9	109.351	C4	C3	H10	110.075
C5	C2	H8	110.617	O6	C1	H7	121.742
H9	C3	H10	107.413	H11	C4	H12	108.080
H11	C4	H13	108.303	H12	C4	H13	108.337
H14	C5	H15	107.523	H14	C5	H16	108.967
H15	C5	H16	109.034

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

using model chemistry: B1B95/3-21G

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	0.296
2	C	-0.417
3	C	-0.409
4	C	-0.602
5	C	-0.576
6	O	-0.425
7	H	0.172
8	H	0.240
9	H	0.212
10	H	0.221
11	H	0.213
12	H	0.215
13	H	0.207
14	H	0.217
15	H	0.228
16	H	0.207

	x	y	z	Total
	2.464	-0.537	0.720	2.623
CHELPG
AIM
ESP

	x	y	z
x	8.807	-0.291	0.282
y	-0.291	7.530	-0.217
z	0.282	-0.217	6.298

<r²>	201.924
(<r²>)^1/2	14.210

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

using model chemistry: B1B95/3-21G

States and conformations

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