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	hartrees
Energy at 0K	-271.367798
Energy at 298.15K	-271.378583
HF Energy	-271.367798
Nuclear repulsion energy	239.124926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3039	15.16
2	A	3167	3027	21.78
3	A	3160	3020	32.74
4	A	3151	3012	35.12
5	A	3096	2959	18.74
6	A	3081	2945	14.52
7	A	3066	2930	23.78
8	A	3048	2914	33.88
9	A	3003	2870	24.35
10	A	2966	2836	94.29
11	A	1761	1683	133.14
12	A	1554	1485	6.28
13	A	1546	1478	15.34
14	A	1542	1474	8.75
15	A	1536	1469	10.74
16	A	1529	1462	1.10
17	A	1465	1401	10.98
18	A	1460	1395	14.23
19	A	1446	1382	0.02
20	A	1407	1345	4.35
21	A	1374	1314	1.70
22	A	1339	1280	3.48
23	A	1308	1250	0.80
24	A	1228	1174	2.00
25	A	1197	1144	3.48
26	A	1152	1102	2.80
27	A	1082	1035	0.05
28	A	1052	1006	14.67
29	A	1012	967	13.48
30	A	961	918	8.28
31	A	938	897	16.77
32	A	819	783	7.00
33	A	805	769	3.48
34	A	665	636	7.85
35	A	415	397	1.20
36	A	402	384	1.08
37	A	292	279	6.46
38	A	267	255	1.15
39	A	229	219	2.65
40	A	189	180	0.62
41	A	91	87	2.65
42	A	74	71	4.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	-0.715	0.185
C2	-0.085	0.066	0.376
C3	1.076	-0.676	-0.323
C4	2.456	-0.132	0.042
C5	-0.241	1.518	-0.062
O6	-2.430	-0.239	-0.199
H7	-1.286	-1.795	0.419
H8	0.122	0.030	1.462
H9	1.028	-1.743	-0.060
H10	0.926	-0.617	-1.410
H11	3.245	-0.716	-0.441
H12	2.576	0.910	-0.274
H13	2.621	-0.175	1.125
H14	-0.391	1.577	-1.146
H15	-1.115	1.974	0.411
H16	0.642	2.108	0.198

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5077	2.4886	3.8628	2.5100	1.2325	1.1077	2.0940	2.6113	2.7892	4.6479	4.2832	4.1264	2.8217	2.7101	3.4611
C2	1.5077		1.5445	2.5697	1.5252	2.4344	2.2152	1.1062	2.1676	2.1628	3.5169	2.8662	2.8179	2.1667	2.1694	2.1752
C3	2.4886	1.5445		1.5277	2.5722	3.5354	2.7167	2.1438	1.0999	1.0990	2.1732	2.1837	2.1763	2.8116	3.5161	2.8653
C4	3.8628	2.5697	1.5277		3.1630	4.8931	4.1120	2.7367	2.1554	2.1642	1.0951	1.0948	1.0967	3.5262	4.1618	2.8859
C5	2.5100	1.5252	2.5722	3.1630		2.8105	3.5071	2.1611	3.4992	2.7813	4.1584	2.8900	3.5315	1.0956	1.0936	1.0935
O6	1.2325	2.4344	3.5354	4.8931	2.8105		2.0281	3.0573	3.7736	3.5880	5.7009	5.1372	5.2226	2.8900	2.6462	3.8867
H7	1.1077	2.2152	2.7167	4.1120	3.5071	2.0281		2.5302	2.3633	3.1027	4.7367	4.7657	4.2880	3.8236	3.7734	4.3589
H8	2.0940	1.1062	2.1438	2.7367	2.1611	3.0573	2.5302		2.5063	3.0522	3.7332	3.1325	2.5302	3.0755	2.5329	2.4875
H9	2.6113	2.1676	1.0999	2.1554	3.4992	3.7736	2.3633	2.5063		1.7613	2.4733	3.0790	2.5298	3.7702	4.3165	3.8788
H10	2.7892	2.1628	1.0990	2.1642	2.7813	3.5880	3.1027	3.0522	1.7613		2.5157	2.5187	3.0816	2.5723	3.7678	3.1764
H11	4.6479	3.5169	2.1732	1.0951	4.1584	5.7009	4.7367	3.7332	2.4733	2.5157		1.7664	1.7708	4.3568	5.1942	3.8939
H12	4.2832	2.8662	2.1837	1.0948	2.8900	5.1372	4.7657	3.1325	3.0790	2.5187	1.7664		1.7715	3.1640	3.9023	2.3236
H13	4.1264	2.8179	2.1763	1.0967	3.5315	5.2226	4.2880	2.5302	2.5298	3.0816	1.7708	1.7715		4.1598	4.3694	3.1610
H14	2.8217	2.1667	2.8116	3.5262	1.0956	2.8900	3.8236	3.0755	3.7702	2.5723	4.3568	3.1640	4.1598		1.7624	1.7763
H15	2.7101	2.1694	3.5161	4.1618	1.0936	2.6462	3.7734	2.5329	4.3165	3.7678	5.1942	3.9023	4.3694	1.7624		1.7750
H16	3.4611	2.1752	2.8653	2.8859	1.0935	3.8867	4.3589	2.4875	3.8788	3.1764	3.8939	2.3236	3.1610	1.7763	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.237	C1	C2	C5	111.700
C1	C2	H8	105.433	C2	C1	O6	125.040
C2	C1	H7	114.912	C2	C3	C4	113.535
C2	C3	H9	108.948	C2	C3	H10	108.629
C2	C5	H14	110.460	C2	C5	H15	110.795
C2	C5	H16	111.260	C3	C2	C5	113.845
C3	C2	H8	106.783	C3	C4	H11	110.832
C3	C4	H12	111.685	C3	C4	H13	110.976
C4	C3	H9	109.148	C4	C3	H10	109.889
C5	C2	H8	109.390	O6	C1	H7	120.048
H9	C3	H10	106.444	H11	C4	H12	107.530
H11	C4	H13	107.782	H12	C4	H13	107.865
H14	C5	H15	107.229	H14	C5	H16	108.469
H15	C5	H16	108.502

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

using model chemistry: PBE1PBE/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	0.230
2	C	-0.252
3	C	-0.317
4	C	-0.492
5	C	-0.481
6	O	-0.397
7	H	0.139
8	H	0.190
9	H	0.166
10	H	0.175
11	H	0.171
12	H	0.174
13	H	0.165
14	H	0.176
15	H	0.189
16	H	0.165

	x	y	z	Total
	2.911	-0.564	0.792	3.069
CHELPG
AIM
ESP

	x	y	z
x	9.377	-0.344	0.315
y	-0.344	7.895	-0.221
z	0.315	-0.221	6.679

<r²>	204.919
(<r²>)^1/2	14.315

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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