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	hartrees
Energy at 0K	-232.449309
Energy at 298.15K	-232.457935
Nuclear repulsion energy	172.442353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2987	40.55
2	A'	3075	2935	20.24
3	A'	3051	2912	30.15
4	A'	3028	2890	26.04
5	A'	2898	2766	166.37
6	A'	1854	1770	165.77
7	A'	1526	1457	9.41
8	A'	1508	1439	3.54
9	A'	1468	1401	15.49
10	A'	1435	1370	6.94
11	A'	1431	1366	9.24
12	A'	1417	1353	17.96
13	A'	1327	1266	9.24
14	A'	1150	1098	11.74
15	A'	1074	1025	0.16
16	A'	975	931	6.12
17	A'	872	832	8.20
18	A'	706	673	15.13
19	A'	349	333	0.78
20	A'	195	186	8.64
21	A"	3127	2984	66.56
22	A"	3101	2960	0.02
23	A"	3052	2913	10.79
24	A"	1524	1454	9.95
25	A"	1344	1283	0.16
26	A"	1268	1211	0.09
27	A"	1163	1110	0.03
28	A"	960	916	0.00
29	A"	793	757	1.62
30	A"	669	639	4.73
31	A"	253	242	0.04
32	A"	186	177	1.76
33	A"	80	76	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	2.273	-0.364	0.000
H2	2.799	-1.321	0.000
H3	2.605	0.192	0.881
H4	2.605	0.192	-0.881
C5	0.765	-0.564	0.000
H6	0.462	-1.153	-0.870
H7	0.462	-1.153	0.870
C8	0.000	0.748	0.000
H9	0.265	1.368	0.868
H10	0.265	1.368	-0.868
C11	-1.495	0.600	0.000
H12	-2.061	1.558	0.000
O13	-2.083	-0.447	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0919	1.0936	1.0936	1.5213	2.1587	2.1587	2.5305	2.7901	2.7901	3.8893	4.7412	4.3565
H2	1.0919		1.7614	1.7614	2.1704	2.4997	2.4997	3.4808	3.7954	3.7954	4.7043	5.6490	4.9596
H3	1.0936	1.7614		1.7629	2.1757	3.0771	2.5301	2.8057	2.6187	3.1492	4.2132	4.9411	4.8122
H4	1.0936	1.7614	1.7629		2.1757	2.5301	3.0771	2.8057	3.1492	2.6187	4.2132	4.9411	4.8122
C5	1.5213	2.1704	2.1757	2.1757		1.0934	1.0934	1.5189	2.1765	2.1765	2.5422	3.5343	2.8501
H6	2.1587	2.4997	3.0771	2.5301	1.0934		1.7398	2.1411	3.0685	2.5290	2.7677	3.8044	2.7804
H7	2.1587	2.4997	2.5301	3.0771	1.0934	1.7398		2.1411	2.5290	3.0685	2.7677	3.8044	2.7804
C8	2.5305	3.4808	2.8057	2.8057	1.5189	2.1411	2.1411		1.0992	1.0992	1.5021	2.2146	2.4010
H9	2.7901	3.7954	2.6187	3.1492	2.1765	3.0685	2.5290	1.0992		1.7356	2.1073	2.4901	3.0919
H10	2.7901	3.7954	3.1492	2.6187	2.1765	2.5290	3.0685	1.0992	1.7356		2.1073	2.4901	3.0919
C11	3.8893	4.7043	4.2132	4.2132	2.5422	2.7677	2.7677	1.5021	2.1073	2.1073		1.1128	1.2008
H12	4.7412	5.6490	4.9411	4.9411	3.5343	3.8044	3.8044	2.2146	2.4901	2.4901	1.1128		2.0052
O13	4.3565	4.9596	4.8122	4.8122	2.8501	2.7804	2.7804	2.4010	3.0919	3.0919	1.2008	2.0052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.227	C1	C5	H7	110.227
C1	C5	C8	112.682	H2	C1	H3	107.405
H2	C1	H4	107.405	H2	C1	C5	111.249
H3	C1	H4	107.415	H3	C1	C5	111.570
H4	C1	C5	111.570	C5	C8	H9	111.463
C5	C8	H10	111.463	C5	C8	C11	114.605
H6	C5	H7	105.423	H6	C5	C8	109.007
H7	C5	C8	109.007	C8	C11	H12	114.943
C8	C11	O13	124.951	H9	C8	H10	104.278
H9	C8	C11	107.197	H10	C8	C11	107.197
H12	C11	O13	120.106

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: mPW1PW91/6-311G*

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	-0.654
2	H	0.230
3	H	0.219
4	H	0.219
5	C	-0.444
6	H	0.234
7	H	0.234
8	C	-0.530
9	H	0.240
10	H	0.240
11	C	0.138
12	H	0.165
13	O	-0.291

	x	y	z	Total
	1.738	1.864	0.000	2.549
CHELPG
AIM
ESP

<r²>	154.372
(<r²>)^1/2	12.425

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)