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	hartrees
Energy at 0K	-271.740017
Energy at 298.15K	-271.750568
HF Energy	-271.740017
Nuclear repulsion energy	237.472756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3034	20.77
2	A	3033	3025	25.64
3	A	3025	3018	38.89
4	A	3016	3008	38.85
5	A	2975	2968	15.47
6	A	2971	2963	22.12
7	A	2960	2952	24.69
8	A	2941	2934	29.31
9	A	2888	2880	19.24
10	A	2751	2744	138.05
11	A	1718	1714	182.33
12	A	1477	1473	4.16
13	A	1471	1468	10.79
14	A	1466	1462	4.95
15	A	1462	1458	7.59
16	A	1453	1450	0.26
17	A	1392	1389	8.94
18	A	1386	1383	0.78
19	A	1375	1372	2.07
20	A	1336	1333	7.73
21	A	1315	1312	0.64
22	A	1277	1274	3.93
23	A	1239	1236	1.54
24	A	1159	1156	1.25
25	A	1117	1114	2.84
26	A	1084	1081	3.28
27	A	1002	1000	1.67
28	A	982	979	8.12
29	A	958	956	11.15
30	A	910	907	0.93
31	A	856	854	27.82
32	A	772	770	5.20
33	A	748	747	3.90
34	A	643	641	5.28
35	A	395	394	1.10
36	A	376	375	0.44
37	A	277	276	4.78
38	A	262	261	0.48
39	A	218	218	1.77
40	A	187	187	0.47
41	A	92	92	2.16
42	A	72	72	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.378	-0.708	0.218
C2	-0.089	0.093	0.382
C3	1.070	-0.667	-0.332
C4	2.480	-0.165	0.035
C5	-0.248	1.558	-0.055
O6	-2.426	-0.286	-0.236
H7	-1.300	-1.775	0.557
H8	0.128	0.052	1.468
H9	0.999	-1.738	-0.084
H10	0.920	-0.591	-1.421
H11	3.248	-0.761	-0.475
H12	2.631	0.883	-0.254
H13	2.659	-0.244	1.117
H14	-0.443	1.624	-1.134
H15	-1.095	2.030	0.458
H16	0.655	2.138	0.169

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5271	2.5098	3.9002	2.5469	1.2177	1.1217	2.0995	2.6080	2.8249	4.6778	4.3391	4.1618	2.8530	2.7636	3.4983
C2	1.5271		1.5591	2.6043	1.5372	2.4476	2.2330	1.1082	2.1800	2.1761	3.5490	2.9026	2.8639	2.1834	2.1844	2.1866
C3	2.5098	1.5591		1.5408	2.6011	3.5183	2.7632	2.1557	1.1017	1.1013	2.1842	2.2010	2.1917	2.8600	3.5478	2.8795
C4	3.9002	2.6043	1.5408		3.2277	4.9148	4.1413	2.7626	2.1639	2.1758	1.0985	1.0976	1.0996	3.6205	4.2159	2.9411
C5	2.5469	1.5372	2.6011	3.2277		2.8596	3.5478	2.1752	3.5241	2.8015	4.2165	2.9640	3.6158	1.0982	1.0968	1.0967
O6	1.2177	2.4476	3.5183	4.9148	2.8596		2.0279	3.0890	3.7229	3.5625	5.6986	5.1905	5.2622	2.8958	2.7607	3.9416
H7	1.1217	2.2330	2.7632	4.1413	3.5478	2.0279		2.4909	2.3868	3.1999	4.7721	4.8139	4.2812	3.8912	3.8118	4.3913
H8	2.0995	1.1082	2.1557	2.7626	2.1752	3.0890	2.4909		2.5242	3.0638	3.7647	3.1505	2.5724	3.0933	2.5358	2.5142
H9	2.6080	2.1800	1.1017	2.1639	3.5241	3.7229	2.3868	2.5242		1.7628	2.4827	3.0923	2.5358	3.8054	4.3448	3.8995
H10	2.8249	2.1761	1.1013	2.1758	2.8015	3.5625	3.1999	3.0638	1.7628		2.5182	2.5417	3.0960	2.6163	3.8027	3.1693
H11	4.6778	3.5490	2.1842	1.0985	4.2165	5.6986	4.7721	3.7647	2.4827	2.5182		1.7702	1.7749	4.4435	5.2462	3.9426
H12	4.3391	2.9026	2.2010	1.0976	2.9640	5.1905	4.8139	3.1505	3.0923	2.5417	1.7702		1.7759	3.2819	3.9629	2.3786
H13	4.1618	2.8639	2.1917	1.0996	3.6158	5.2622	4.2812	2.5724	2.5358	3.0960	1.7749	1.7759		4.2637	4.4382	3.2543
H14	2.8530	2.1834	2.8600	3.6205	1.0982	2.8958	3.8912	3.0933	3.8054	2.6163	4.4435	3.2819	4.2637		1.7676	1.7797
H15	2.7636	2.1844	3.5478	4.2159	1.0968	2.7607	3.8118	2.5358	4.3448	3.8027	5.2462	3.9629	4.4382	1.7676		1.7770
H16	3.4983	2.1866	2.8795	2.9411	1.0967	3.9416	4.3913	2.5142	3.8995	3.1693	3.9426	2.3786	3.2543	1.7797	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.823	C1	C2	C5	112.434
C1	C2	H8	104.511	C2	C1	O6	125.815
C2	C1	H7	114.051	C2	C3	C4	114.309
C2	C3	H9	108.813	C2	C3	H10	108.539
C2	C5	H14	110.784	C2	C5	H15	110.948
C2	C5	H16	111.128	C3	C2	C5	114.295
C3	C2	H8	106.616	C3	C4	H11	110.586
C3	C4	H12	111.973	C3	C4	H13	111.113
C4	C3	H9	108.812	C4	C3	H10	109.764
C5	C2	H8	109.552	O6	C1	H7	120.134
H9	C3	H10	106.299	H11	C4	H12	107.430
H11	C4	H13	107.704	H12	C4	H13	107.850
H14	C5	H15	107.280	H14	C5	H16	108.351
H15	C5	H16	108.212

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

using model chemistry: BLYP/TZVP

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	0.058
2	C	-0.019
3	C	-0.210
4	C	-0.355
5	C	-0.376
6	O	-0.241
7	H	0.057
8	H	0.121
9	H	0.116
10	H	0.118
11	H	0.127
12	H	0.121
13	H	0.110
14	H	0.117
15	H	0.134
16	H	0.121

	x	y	z	Total
	2.709	-0.373	0.810	2.852
CHELPG
AIM
ESP

	x	y	z
x	11.383	-0.235	0.295
y	-0.235	9.695	-0.307
z	0.295	-0.307	8.194

<r²>	208.655
(<r²>)^1/2	14.445

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

using model chemistry: BLYP/TZVP

States and conformations

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