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	hartrees
Energy at 0K	-270.989497
Energy at 298.15K	-271.000342
HF Energy	-270.033896
Nuclear repulsion energy	239.777029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3021	20.24
2	A	3200	3013	25.76
3	A	3193	3006	37.01
4	A	3184	2997	35.99
5	A	3132	2948	23.92
6	A	3118	2935	13.80
7	A	3105	2923	20.66
8	A	3088	2907	32.18
9	A	3060	2881	18.25
10	A	2978	2803	108.56
11	A	1825	1718	123.12
12	A	1567	1476	2.26
13	A	1562	1470	6.07
14	A	1554	1463	3.54
15	A	1552	1461	5.90
16	A	1543	1452	0.63
17	A	1480	1394	6.55
18	A	1473	1387	1.43
19	A	1455	1370	3.30
20	A	1430	1347	3.92
21	A	1410	1327	1.92
22	A	1353	1274	1.09
23	A	1322	1244	0.37
24	A	1236	1164	1.23
25	A	1203	1132	4.11
26	A	1152	1085	2.90
27	A	1081	1017	0.09
28	A	1048	987	9.07
29	A	1004	945	4.33
30	A	959	903	4.34
31	A	937	882	10.91
32	A	814	766	5.65
33	A	798	752	2.05
34	A	669	630	9.02
35	A	414	390	0.62
36	A	395	372	0.58
37	A	305	287	4.71
38	A	265	249	0.69
39	A	242	228	3.05
40	A	210	197	0.43
41	A	94	89	2.00
42	A	72	68	4.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.373	-0.703	0.213
C2	-0.082	0.071	0.404
C3	1.057	-0.687	-0.301
C4	2.449	-0.136	0.007
C5	-0.233	1.521	-0.048
O6	-2.399	-0.241	-0.255
H7	-1.330	-1.763	0.531
H8	0.124	0.041	1.484
H9	1.018	-1.741	-0.004
H10	0.880	-0.662	-1.381
H11	3.218	-0.746	-0.469
H12	2.565	0.886	-0.354
H13	2.636	-0.136	1.083
H14	-0.397	1.566	-1.126
H15	-1.090	1.986	0.435
H16	0.657	2.102	0.192

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5172	2.4840	3.8694	2.5120	1.2185	1.1077	2.0997	2.6158	2.7599	4.6417	4.2844	4.1415	2.8094	2.7128	3.4618
C2	1.5172		1.5397	2.5705	1.5256	2.4292	2.2216	1.0994	2.1588	2.1563	3.5101	2.8719	2.8096	2.1621	2.1644	2.1709
C3	2.4840	1.5397		1.5285	2.5695	3.4854	2.7469	2.1416	1.0949	1.0948	2.1683	2.1800	2.1707	2.8060	3.5074	2.8603
C4	3.8694	2.5705	1.5285		3.1527	4.8565	4.1472	2.7600	2.1501	2.1603	1.0907	1.0900	1.0920	3.5044	4.1491	2.8727
C5	2.5120	1.5256	2.5695	3.1527		2.7999	3.5097	2.1592	3.4931	2.7889	4.1499	2.8856	3.5010	1.0908	1.0891	1.0895
O6	1.2185	2.4292	3.4854	4.8565	2.7999		2.0192	3.0771	3.7402	3.4922	5.6440	5.0919	5.2112	2.8345	2.6742	3.8766
H7	1.1077	2.2216	2.7469	4.1472	3.5097	2.0192		2.5047	2.4081	3.1222	4.7661	4.7926	4.3216	3.8337	3.7578	4.3581
H8	2.0997	1.0994	2.1416	2.7600	2.1592	3.0771	2.5047		2.4878	3.0450	3.7423	3.1705	2.5503	3.0669	2.5213	2.4893
H9	2.6158	2.1588	1.0949	2.1501	3.4931	3.7402	2.4081	2.4878		1.7542	2.4587	3.0683	2.5246	3.7677	4.3045	3.8641
H10	2.7599	2.1563	1.0948	2.1603	2.7889	3.4922	3.1222	3.0450	1.7542		2.5116	2.5084	3.0713	2.5809	3.7674	3.1879
H11	4.6417	3.5101	2.1683	1.0907	4.1499	5.6440	4.7661	3.7423	2.4587	2.5116		1.7610	1.7655	4.3412	5.1811	3.8864
H12	4.2844	2.8719	2.1800	1.0900	2.8856	5.0919	4.7926	3.1705	3.0683	2.5084	1.7610		1.7653	3.1358	3.8986	2.3279
H13	4.1415	2.8096	2.1707	1.0920	3.5010	5.2112	4.3216	2.5503	2.5246	3.0713	1.7655	1.7653		4.1205	4.3375	3.1178
H14	2.8094	2.1621	2.8060	3.5044	1.0908	2.8345	3.8337	3.0669	3.7677	2.5809	4.3412	3.1358	4.1205		1.7588	1.7702
H15	2.7128	2.1644	3.5074	4.1491	1.0891	2.6742	3.7578	2.5213	4.3045	3.7674	5.1811	3.8986	4.3375	1.7588		1.7678
H16	3.4618	2.1709	2.8603	2.8727	1.0895	3.8766	4.3581	2.4893	3.8641	3.1879	3.8864	2.3279	3.1178	1.7702	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.699	C1	C2	C5	111.291
C1	C2	H8	105.618	C2	C1	O6	124.877
C2	C1	H7	114.742	C2	C3	C4	113.815
C2	C3	H9	108.881	C2	C3	H10	108.686
C2	C5	H14	110.344	C2	C5	H15	110.637
C2	C5	H16	111.131	C3	C2	C5	113.914
C3	C2	H8	107.305	C3	C4	H11	110.641
C3	C4	H12	111.621	C3	C4	H13	110.760
C4	C3	H9	108.961	C4	C3	H10	109.767
C5	C2	H8	109.611	O6	C1	H7	120.380
H9	C3	H10	106.468	H11	C4	H12	107.710
H11	C4	H13	107.969	H12	C4	H13	107.996
H14	C5	H15	107.578	H14	C5	H16	108.567
H15	C5	H16	108.479

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

using model chemistry: QCISD/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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All results from a given calculation for C5H10O (2-methylbutyraldehyde)

using model chemistry: QCISD/6-31G**

States and conformations

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