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	hartrees
Energy at 0K	-232.299630
Energy at 298.15K	-232.292381
HF Energy	-232.478080
Nuclear repulsion energy	171.682498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2996	32.88
2	A'	3048	2941	19.18
3	A'	3029	2923	23.49
4	A'	2999	2894	20.76
5	A'	2858	2758	148.23
6	A'	1831	1767	142.12
7	A'	1508	1455	4.19
8	A'	1488	1436	2.57
9	A'	1450	1399	10.39
10	A'	1423	1373	7.54
11	A'	1416	1366	1.78
12	A'	1393	1344	19.01
13	A'	1312	1266	3.31
14	A'	1134	1094	10.64
15	A'	1050	1014	0.41
16	A'	961	928	8.13
17	A'	854	824	7.53
18	A'	693	669	14.47
19	A'	345	333	0.68
20	A'	193	186	7.91
21	A"	3100	2991	54.16
22	A"	3074	2966	0.36
23	A"	3021	2915	8.96
24	A"	1502	1449	5.20
25	A"	1321	1275	0.14
26	A"	1254	1210	0.03
27	A"	1158	1117	0.09
28	A"	950	916	0.06
29	A"	788	760	1.54
30	A"	668	645	2.73
31	A"	252	243	0.01
32	A"	182	175	1.38
33	A"	76	74	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.286	-0.372	0.000
H2	2.807	-1.334	0.000
H3	2.617	0.185	0.884
H4	2.617	0.185	-0.884
C5	0.768	-0.568	0.000
H6	0.463	-1.156	-0.872
H7	0.463	-1.156	0.872
C8	0.000	0.753	0.000
H9	0.264	1.374	0.870
H10	0.264	1.374	-0.870
C11	-1.503	0.606	0.000
H12	-2.060	1.572	0.000
O13	-2.093	-0.445	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0942	1.0959	1.0959	1.5303	2.1676	2.1676	2.5477	2.8093	2.8093	3.9130	4.7609	4.3790
H2	1.0942		1.7677	1.7677	2.1781	2.5076	2.5076	3.4979	3.8153	3.8153	4.7264	5.6687	4.9796
H3	1.0959	1.7677		1.7674	2.1833	3.0859	2.5375	2.8201	2.6362	3.1663	4.2348	4.9580	4.8331
H4	1.0959	1.7677	1.7674		2.1833	2.5375	3.0859	2.8201	3.1663	2.6362	4.2348	4.9580	4.8331
C5	1.5303	2.1781	2.1833	2.1833		1.0954	1.0954	1.5280	2.1868	2.1868	2.5564	3.5465	2.8633
H6	2.1676	2.5076	3.0859	2.5375	1.0954		1.7450	2.1492	3.0784	2.5375	2.7800	3.8166	2.7922
H7	2.1676	2.5076	2.5375	3.0859	1.0954	1.7450		2.1492	2.5375	3.0784	2.7800	3.8166	2.7922
C8	2.5477	3.4979	2.8201	2.8201	1.5280	2.1492	2.1492		1.1013	1.1013	1.5102	2.2170	2.4113
H9	2.8093	3.8153	2.6362	3.1663	2.1868	3.0784	2.5375	1.1013		1.7405	2.1146	2.4900	3.1019
H10	2.8093	3.8153	3.1663	2.6362	2.1868	2.5375	3.0784	1.1013	1.7405		2.1146	2.4900	3.1019
C11	3.9130	4.7264	4.2348	4.2348	2.5564	2.7800	2.7800	1.5102	2.1146	2.1146		1.1153	1.2048
H12	4.7609	5.6687	4.9580	4.9580	3.5465	3.8166	3.8166	2.2170	2.4900	2.4900	1.1153		2.0171
O13	4.3790	4.9796	4.8331	4.8331	2.8633	2.7922	2.7922	2.4113	3.1019	3.1019	1.2048	2.0171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.098	C1	C5	H7	110.098
C1	C5	C8	112.719	H2	C1	H3	107.647
H2	C1	H4	107.647	H2	C1	C5	111.081
H3	C1	H4	107.547	H3	C1	C5	111.365
H4	C1	C5	111.365	C5	C8	H9	111.344
C5	C8	H10	111.344	C5	C8	C11	114.403
H6	C5	H7	105.775	H6	C5	C8	108.952
H7	C5	C8	108.952	C8	C11	H12	114.211
C8	C11	O13	124.854	H9	C8	H10	104.721
H9	C8	C11	107.229	H10	C8	C11	107.229
H12	C11	O13	120.935

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: G4

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	-0.386
2	H	0.118
3	H	0.114
4	H	0.114
5	C	-0.153
6	H	0.114
7	H	0.114
8	C	-0.269
9	H	0.122
10	H	0.122
11	C	0.152
12	H	0.074
13	O	-0.235

	x	y	z	Total
	1.710	1.738	0.000	2.438
CHELPG
AIM
ESP

<r²>	155.452
(<r²>)^1/2	12.468

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: G4

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)