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	hartrees
Energy at 0K	-232.419047
Energy at 298.15K	-232.427643
Nuclear repulsion energy	172.403231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3001	27.83
2	A'	3078	2939	16.80
3	A'	3056	2917	23.58
4	A'	3031	2894	19.66
5	A'	2896	2765	141.97
6	A'	1862	1777	146.95
7	A'	1509	1440	5.40
8	A'	1489	1421	2.92
9	A'	1451	1385	10.13
10	A'	1426	1361	9.34
11	A'	1417	1353	3.67
12	A'	1401	1338	19.34
13	A'	1313	1254	4.48
14	A'	1145	1093	10.72
15	A'	1071	1023	0.09
16	A'	970	926	6.90
17	A'	868	829	8.10
18	A'	701	670	14.59
19	A'	346	330	0.78
20	A'	192	183	8.10
21	A"	3138	2995	45.61
22	A"	3112	2971	0.22
23	A"	3062	2923	6.95
24	A"	1503	1435	6.55
25	A"	1325	1265	0.13
26	A"	1255	1199	0.04
27	A"	1160	1107	0.11
28	A"	952	909	0.01
29	A"	787	751	1.81
30	A"	665	635	3.76
31	A"	252	241	0.01
32	A"	184	176	1.54
33	A"	77	74	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	2.273	-0.368	0.000
H2	2.795	-1.328	0.000
H3	2.604	0.189	0.882
H4	2.604	0.189	-0.882
C5	0.763	-0.563	0.000
H6	0.456	-1.150	-0.871
H7	0.456	-1.150	0.871
C8	0.000	0.752	0.000
H9	0.263	1.373	0.869
H10	0.263	1.373	-0.869
C11	-1.496	0.601	0.000
H12	-2.058	1.562	0.000
O13	-2.078	-0.449	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0926	1.0944	1.0944	1.5227	2.1613	2.1613	2.5337	2.7968	2.7968	3.8912	4.7415	4.3517
H2	1.0926		1.7651	1.7651	2.1709	2.5016	2.5016	3.4835	3.8019	3.8019	4.7039	5.6480	4.9511
H3	1.0944	1.7651		1.7648	2.1754	3.0786	2.5305	2.8060	2.6226	3.1535	4.2133	4.9391	4.8065
H4	1.0944	1.7651	1.7648		2.1754	2.5305	3.0786	2.8060	3.1535	2.6226	4.2133	4.9391	4.8065
C5	1.5227	2.1709	2.1754	2.1754		1.0942	1.0942	1.5203	2.1798	2.1798	2.5410	3.5319	2.8431
H6	2.1613	2.5016	3.0786	2.5305	1.0942		1.7421	2.1410	3.0705	2.5300	2.7632	3.7996	2.7698
H7	2.1613	2.5016	2.5305	3.0786	1.0942	1.7421		2.1410	2.5300	3.0705	2.7632	3.7996	2.7698
C8	2.5337	3.4835	2.8060	2.8060	1.5203	2.1410	2.1410		1.0997	1.0997	1.5032	2.2118	2.4003
H9	2.7968	3.8019	2.6226	3.1535	2.1798	3.0705	2.5300	1.0997		1.7376	2.1080	2.4858	3.0914
H10	2.7968	3.8019	3.1535	2.6226	2.1798	2.5300	3.0705	1.0997	1.7376		2.1080	2.4858	3.0914
C11	3.8912	4.7039	4.2133	4.2133	2.5410	2.7632	2.7632	1.5032	2.1080	2.1080		1.1135	1.2014
H12	4.7415	5.6480	4.9391	4.9391	3.5319	3.7996	3.7996	2.2118	2.4858	2.4858	1.1135		2.0120
O13	4.3517	4.9511	4.8065	4.8065	2.8431	2.7698	2.7698	2.4003	3.0914	3.0914	1.2014	2.0120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.288	C1	C5	H7	110.288
C1	C5	C8	112.743	H2	C1	H3	107.620
H2	C1	H4	107.620	H2	C1	C5	111.142
H3	C1	H4	107.470	H3	C1	C5	111.396
H4	C1	C5	111.396	C5	C8	H9	111.598
C5	C8	H10	111.598	C5	C8	C11	114.366
H6	C5	H7	105.520	H6	C5	C8	108.866
H7	C5	C8	108.866	C8	C11	H12	114.580
C8	C11	O13	124.747	H9	C8	H10	104.372
H9	C8	C11	107.144	H10	C8	C11	107.144
H12	C11	O13	120.674

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: mPW1PW91/6-31G(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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Number	Element	Mulliken
1	C	-0.457
2	H	0.146
3	H	0.140
4	H	0.140
5	C	-0.225
6	H	0.145
7	H	0.145
8	C	-0.337
9	H	0.152
10	H	0.152
11	C	0.155
12	H	0.100
13	O	-0.258

	x	y	z	Total
	1.718	1.786	0.000	2.478
CHELPG
AIM
ESP

	x	y	z
x	7.950	-0.151	0.000
y	-0.151	7.056	0.000
z	0.000	0.000	5.558

<r²>	153.848
(<r²>)^1/2	12.404

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)