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	hartrees
Energy at 0K	-232.456862
Energy at 298.15K	-232.465450
Nuclear repulsion energy	172.320036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2988	31.51
2	A'	3052	2935	17.07
3	A'	3030	2914	24.89
4	A'	3004	2889	22.72
5	A'	2865	2755	149.26
6	A'	1825	1755	163.79
7	A'	1501	1444	7.77
8	A'	1484	1427	2.41
9	A'	1441	1386	12.67
10	A'	1414	1360	6.04
11	A'	1410	1356	5.59
12	A'	1394	1340	21.26
13	A'	1311	1261	7.03
14	A'	1138	1094	10.67
15	A'	1059	1018	0.16
16	A'	965	928	7.79
17	A'	860	827	9.32
18	A'	698	671	14.87
19	A'	344	331	0.65
20	A'	191	183	8.43
21	A"	3103	2983	50.82
22	A"	3077	2959	0.03
23	A"	3027	2911	7.49
24	A"	1496	1438	7.39
25	A"	1321	1270	0.17
26	A"	1251	1203	0.07
27	A"	1152	1108	0.00
28	A"	950	913	0.00
29	A"	786	756	1.61
30	A"	662	636	4.16
31	A"	250	240	0.01
32	A"	179	172	1.73
33	A"	77	74	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.277	-0.364	0.000
H2	2.803	-1.320	0.000
H3	2.605	0.193	0.881
H4	2.605	0.193	-0.881
C5	0.769	-0.567	0.000
H6	0.468	-1.156	-0.870
H7	0.468	-1.156	0.870
C8	0.000	0.742	0.000
H9	0.262	1.363	0.868
H10	0.262	1.363	-0.868
C11	-1.494	0.603	0.000
H12	-2.049	1.567	0.000
O13	-2.092	-0.441	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0912	1.0929	1.0929	1.5221	2.1582	2.1582	2.5319	2.7927	2.7927	3.8937	4.7382	4.3695
H2	1.0912		1.7620	1.7620	2.1692	2.4976	2.4976	3.4802	3.7964	3.7964	4.7082	5.6466	4.9731
H3	1.0929	1.7620		1.7627	2.1743	3.0748	2.5274	2.8048	2.6197	3.1499	4.2135	4.9329	4.8208
H4	1.0929	1.7620	1.7627		2.1743	2.5274	3.0748	2.8048	3.1499	2.6197	4.2135	4.9329	4.8208
C5	1.5221	2.1692	2.1743	2.1743		1.0925	1.0925	1.5187	2.1766	2.1766	2.5479	3.5353	2.8632
H6	2.1582	2.4976	3.0748	2.5274	1.0925		1.7400	2.1398	3.0672	2.5275	2.7749	3.8088	2.7961
H7	2.1582	2.4976	2.5274	3.0748	1.0925	1.7400		2.1398	2.5275	3.0672	2.7749	3.8088	2.7961
C8	2.5319	3.4802	2.8048	2.8048	1.5187	2.1398	2.1398		1.0986	1.0986	1.5009	2.2092	2.4032
H9	2.7927	3.7964	2.6197	3.1499	2.1766	3.0672	2.5275	1.0986		1.7352	2.1012	2.4772	3.0899
H10	2.7927	3.7964	3.1499	2.6197	2.1766	2.5275	3.0672	1.0986	1.7352		2.1012	2.4772	3.0899
C11	3.8937	4.7082	4.2135	4.2135	2.5479	2.7749	2.7749	1.5009	2.1012	2.1012		1.1124	1.2028
H12	4.7382	5.6466	4.9329	4.9329	3.5353	3.8088	3.8088	2.2092	2.4772	2.4772	1.1124		2.0085
O13	4.3695	4.9731	4.8208	4.8208	2.8632	2.7961	2.7961	2.4032	3.0899	3.0899	1.2028	2.0085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.180	C1	C5	H7	110.180
C1	C5	C8	112.737	H2	C1	H3	107.560
H2	C1	H4	107.560	H2	C1	C5	111.135
H3	C1	H4	107.497	H3	C1	C5	111.443
H4	C1	C5	111.443	C5	C8	H9	111.521
C5	C8	H10	111.521	C5	C8	C11	115.082
H6	C5	H7	105.558	H6	C5	C8	108.962
H7	C5	C8	108.962	C8	C11	H12	114.606
C8	C11	O13	125.101	H9	C8	H10	104.322
H9	C8	C11	106.846	H10	C8	C11	106.846
H12	C11	O13	120.293

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3PW91/cc-pVTZ

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	-0.280
2	H	0.098
3	H	0.085
4	H	0.085
5	C	-0.147
6	H	0.098
7	H	0.098
8	C	-0.152
9	H	0.096
10	H	0.096
11	C	0.124
12	H	0.054
13	O	-0.254

<r²>	154.763
(<r²>)^1/2	12.440

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)