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	hartrees
Energy at 0K	-271.821376
Energy at 298.15K	-271.831966
HF Energy	-271.821376
Nuclear repulsion energy	238.905544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3020	23.53
2	A	3112	3011	30.19
3	A	3103	3002	43.71
4	A	3096	2995	45.89
5	A	3051	2951	21.11
6	A	3040	2941	18.45
7	A	3025	2926	29.99
8	A	3013	2915	34.40
9	A	2970	2873	21.58
10	A	2857	2763	128.50
11	A	1773	1715	196.49
12	A	1499	1450	2.73
13	A	1494	1445	8.58
14	A	1488	1440	3.67
15	A	1483	1434	6.87
16	A	1476	1428	0.29
17	A	1415	1369	7.81
18	A	1403	1357	0.65
19	A	1391	1346	2.73
20	A	1357	1313	6.59
21	A	1343	1299	1.92
22	A	1296	1253	2.36
23	A	1255	1214	0.75
24	A	1185	1146	1.45
25	A	1155	1117	3.17
26	A	1108	1072	2.02
27	A	1039	1005	0.13
28	A	1006	973	13.32
29	A	964	932	5.78
30	A	926	895	5.18
31	A	900	871	17.77
32	A	782	756	5.68
33	A	767	742	1.70
34	A	649	627	7.26
35	A	393	380	0.84
36	A	377	364	0.65
37	A	271	262	4.72
38	A	256	247	0.63
39	A	217	210	2.35
40	A	182	176	0.60
41	A	88	85	2.91
42	A	71	68	3.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.371	-0.701	0.220
C2	-0.086	0.085	0.392
C3	1.057	-0.678	-0.320
C4	2.456	-0.154	0.022
C5	-0.237	1.540	-0.051
O6	-2.404	-0.266	-0.249
H7	-1.315	-1.765	0.561
H8	0.128	0.044	1.477
H9	0.997	-1.744	-0.048
H10	0.893	-0.621	-1.408
H11	3.226	-0.759	-0.475
H12	2.591	0.887	-0.301
H13	2.637	-0.199	1.107
H14	-0.417	1.597	-1.134
H15	-1.089	2.013	0.452
H16	0.668	2.116	0.183

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5160	2.4876	3.8705	2.5266	1.2154	1.1191	2.0936	2.6011	2.7901	4.6495	4.3000	4.1350	2.8322	2.7386	3.4777
C2	1.5160		1.5479	2.5794	1.5285	2.4306	2.2279	1.1075	2.1704	2.1673	3.5261	2.8791	2.8294	2.1728	2.1742	2.1765
C3	2.4876	1.5479		1.5322	2.5818	3.4865	2.7545	2.1483	1.1019	1.1015	2.1758	2.1912	2.1818	2.8299	3.5276	2.8653
C4	3.8705	2.5794	1.5322		3.1817	4.8687	4.1359	2.7517	2.1587	2.1692	1.0989	1.0985	1.1002	3.5574	4.1767	2.8937
C5	2.5266	1.5285	2.5818	3.1817		2.8286	3.5307	2.1702	3.5080	2.7909	4.1781	2.9127	3.5530	1.0987	1.0972	1.0975
O6	1.2154	2.4306	3.4865	4.8687	2.8286		2.0226	3.0808	3.7138	3.5132	5.6562	5.1268	5.2205	2.8635	2.7233	3.9115
H7	1.1191	2.2279	2.7545	4.1359	3.5307	2.0226		2.4893	2.3909	3.1724	4.7651	4.7996	4.2856	3.8706	3.7869	4.3752
H8	2.0936	1.1075	2.1483	2.7517	2.1702	3.0808	2.4893		2.5051	3.0584	3.7485	3.1526	2.5472	3.0866	2.5323	2.5024
H9	2.6011	2.1704	1.1019	2.1587	3.5080	3.7138	2.3909	2.5051		1.7668	2.4738	3.0864	2.5309	3.7865	4.3261	3.8806
H10	2.7901	2.1673	1.1015	2.1692	2.7909	3.5132	3.1724	3.0584	1.7668		2.5161	2.5261	3.0889	2.5908	3.7854	3.1739
H11	4.6495	3.5261	2.1758	1.0989	4.1781	5.6562	4.7651	3.7485	2.4738	2.5161		1.7732	1.7783	4.3884	5.2120	3.9043
H12	4.3000	2.8791	2.1912	1.0985	2.9127	5.1268	4.7996	3.1526	3.0864	2.5261	1.7732		1.7792	3.2009	3.9214	2.3329
H13	4.1350	2.8294	2.1818	1.1002	3.5530	5.2205	4.2856	2.5472	2.5309	3.0889	1.7783	1.7792		4.1920	4.3825	3.1768
H14	2.8322	2.1728	2.8299	3.5574	1.0987	2.8635	3.8706	3.0866	3.7865	2.5908	4.3884	3.2009	4.1920		1.7716	1.7833
H15	2.7386	2.1742	3.5276	4.1767	1.0972	2.7233	3.7869	2.5323	4.3261	3.7854	5.2120	3.9214	4.3825	1.7716		1.7806
H16	3.4777	2.1765	2.8653	2.8937	1.0975	3.9115	4.3752	2.5024	3.8806	3.1739	3.9043	2.3329	3.1768	1.7833	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.565	C1	C2	C5	112.174
C1	C2	H8	104.810	C2	C1	O6	125.357
C2	C1	H7	114.615	C2	C3	C4	113.742
C2	C3	H9	108.819	C2	C3	H10	108.611
C2	C5	H14	110.526	C2	C5	H15	110.724
C2	C5	H16	110.887	C3	C2	C5	114.115
C3	C2	H8	106.833	C3	C4	H11	110.496
C3	C4	H12	111.744	C3	C4	H13	110.886
C4	C3	H9	108.978	C4	C3	H10	109.823
C5	C2	H8	109.803	O6	C1	H7	120.026
H9	C3	H10	106.621	H11	C4	H12	107.599
H11	C4	H13	107.926	H12	C4	H13	108.038
H14	C5	H15	107.572	H14	C5	H16	108.584
H15	C5	H16	108.447

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.977
2	C	-0.301
3	C	0.763
4	C	0.404
5	C	0.629
6	O	-0.548
7	H	-0.236
8	H	-0.251
9	H	-0.357
10	H	-0.238
11	H	-0.148
12	H	-0.159
13	H	-0.128
14	H	-0.088
15	H	-0.151
16	H	-0.169

	x	y	z	Total
	2.763	-0.435	0.866	2.928
CHELPG
AIM
ESP

	x	y	z
x	11.707	-0.167	0.295
y	-0.167	9.957	-0.263
z	0.295	-0.263	8.458

<r²>	205.252
(<r²>)^1/2	14.327

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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