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	hartrees
Energy at 0K	-271.137856
Energy at 298.15K	-271.148671
HF Energy	-270.050547
Nuclear repulsion energy	240.107649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3015	15.18
2	A	3174	3007	18.26
3	A	3169	3002	26.86
4	A	3159	2993	26.02
5	A	3111	2947	17.48
6	A	3095	2932	10.65
7	A	3084	2922	16.18
8	A	3069	2907	24.19
9	A	3044	2884	13.50
10	A	2944	2789	94.73
11	A	1834	1738	131.29
12	A	1542	1461	2.63
13	A	1535	1454	7.04
14	A	1528	1447	5.00
15	A	1524	1444	6.50
16	A	1516	1436	1.13
17	A	1460	1383	8.43
18	A	1447	1371	1.92
19	A	1436	1361	3.30
20	A	1407	1333	3.49
21	A	1392	1319	1.68
22	A	1334	1264	0.98
23	A	1301	1232	0.26
24	A	1217	1153	1.32
25	A	1192	1130	3.65
26	A	1140	1080	3.32
27	A	1068	1012	0.08
28	A	1035	981	10.95
29	A	991	939	5.02
30	A	955	905	3.67
31	A	929	880	12.23
32	A	807	765	5.70
33	A	791	749	2.31
34	A	666	631	8.74
35	A	408	386	0.71
36	A	391	370	0.59
37	A	300	284	4.21
38	A	263	249	0.59
39	A	240	228	3.16
40	A	203	192	0.38
41	A	96	91	2.41
42	A	77	73	4.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.375	-0.696	0.216
C2	-0.083	0.073	0.411
C3	1.050	-0.692	-0.298
C4	2.443	-0.137	0.002
C5	-0.230	1.521	-0.048
O6	-2.386	-0.243	-0.263
H7	-1.333	-1.756	0.546
H8	0.124	0.040	1.491
H9	1.012	-1.745	0.003
H10	0.867	-0.672	-1.379
H11	3.215	-0.750	-0.469
H12	2.559	0.884	-0.369
H13	2.635	-0.127	1.079
H14	-0.387	1.565	-1.128
H15	-1.094	1.989	0.427
H16	0.658	2.106	0.198

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5161	2.4788	3.8649	2.5092	1.2072	1.1105	2.1010	2.6159	2.7521	4.6408	4.2799	4.1406	2.8104	2.7085	3.4618
C2	1.5161		1.5397	2.5675	1.5263	2.4203	2.2190	1.1003	2.1609	2.1589	3.5106	2.8718	2.8055	2.1656	2.1671	2.1743
C3	2.4788	1.5397		1.5300	2.5689	3.4653	2.7425	2.1439	1.0963	1.0963	2.1723	2.1834	2.1748	2.8019	3.5089	2.8684
C4	3.8649	2.5675	1.5300		3.1461	4.8378	4.1445	2.7617	2.1534	2.1630	1.0926	1.0919	1.0939	3.4911	4.1487	2.8730
C5	2.5092	1.5263	2.5689	3.1461		2.7938	3.5080	2.1644	3.4950	2.7903	4.1475	2.8795	3.4916	1.0929	1.0912	1.0913
O6	1.2072	2.4203	3.4653	4.8378	2.7938		2.0130	3.0749	3.7248	3.4664	5.6274	5.0733	5.1981	2.8310	2.6699	3.8722
H7	1.1105	2.2190	2.7425	4.1445	3.5080	2.0130		2.4983	2.4067	3.1182	4.7668	4.7910	4.3219	3.8377	3.7547	4.3584
H8	2.1010	1.1003	2.1439	2.7617	2.1644	3.0749	2.4983		2.4883	3.0493	3.7444	3.1783	2.5496	3.0737	2.5323	2.4945
H9	2.6159	2.1609	1.0963	2.1534	3.4950	3.7248	2.4067	2.4883		1.7564	2.4630	3.0733	2.5321	3.7683	4.3084	3.8723
H10	2.7521	2.1589	1.0963	2.1630	2.7903	3.4664	3.1182	3.0493	1.7564		2.5186	2.5106	3.0765	2.5772	3.7671	3.2008
H11	4.6408	3.5106	2.1723	1.0926	4.1475	5.6274	4.7668	3.7444	2.4630	2.5186		1.7630	1.7675	4.3323	5.1837	3.8906
H12	4.2799	2.8718	2.1834	1.0919	2.8795	5.0733	4.7910	3.1783	3.0733	2.5106	1.7630		1.7674	3.1184	3.8991	2.3303
H13	4.1406	2.8055	2.1748	1.0939	3.4916	5.1981	4.3219	2.5496	2.5321	3.0765	1.7675	1.7674		4.1071	4.3363	3.1092
H14	2.8104	2.1656	2.8019	3.4911	1.0929	2.8310	3.8377	3.0737	3.7683	2.5772	4.3323	3.1184	4.1071		1.7603	1.7729
H15	2.7085	2.1671	3.5089	4.1487	1.0912	2.6699	3.7547	2.5323	4.3084	3.7671	5.1837	3.8991	4.3363	1.7603		1.7706
H16	3.4618	2.1743	2.8684	2.8730	1.0913	3.8722	4.3584	2.4945	3.8723	3.2008	3.8906	2.3303	3.1092	1.7729	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.419	C1	C2	C5	111.127
C1	C2	H8	105.738	C2	C1	O6	125.050
C2	C1	H7	114.425	C2	C3	C4	113.520
C2	C3	H9	108.964	C2	C3	H10	108.809
C2	C5	H14	110.451	C2	C5	H15	110.673
C2	C5	H16	111.243	C3	C2	C5	113.831
C3	C2	H8	107.429	C3	C4	H11	110.748
C3	C4	H12	111.672	C3	C4	H13	110.861
C4	C3	H9	109.042	C4	C3	H10	109.795
C5	C2	H8	109.916	O6	C1	H7	120.523
H9	C3	H10	106.468	H11	C4	H12	107.618
H11	C4	H13	107.874	H12	C4	H13	107.911
H14	C5	H15	107.399	H14	C5	H16	108.517
H15	C5	H16	108.439

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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