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	hartrees
Energy at 0K	-232.193315
Energy at 298.15K
HF Energy	-231.956627
Nuclear repulsion energy	171.802480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2993	34.09
2	A'	3097	2938	17.77
3	A'	3075	2918	24.42
4	A'	3046	2890	21.25
5	A'	2943	2792	149.21
6	A'	1811	1718	118.85
7	A'	1557	1477	5.05
8	A'	1539	1460	2.46
9	A'	1503	1426	12.39
10	A'	1464	1389	1.87
11	A'	1450	1376	4.61
12	A'	1434	1361	17.33
13	A'	1344	1275	4.37
14	A'	1159	1100	11.40
15	A'	1075	1020	0.29
16	A'	983	932	6.48
17	A'	876	831	7.35
18	A'	702	666	13.81
19	A'	351	333	0.89
20	A'	201	190	8.40
21	A"	3151	2990	58.18
22	A"	3128	2968	0.12
23	A"	3075	2917	10.09
24	A"	1552	1472	6.45
25	A"	1353	1284	0.19
26	A"	1284	1218	0.05
27	A"	1181	1120	0.07
28	A"	965	916	0.05
29	A"	806	765	1.45
30	A"	688	652	3.06
31	A"	253	240	0.03
32	A"	173	164	1.39
33	A"	82	78	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.281	-0.356	0.000
H2	2.806	-1.316	0.000
H3	2.606	0.202	0.884
H4	2.606	0.202	-0.884
C5	0.766	-0.560	0.000
H6	0.465	-1.146	-0.874
H7	0.465	-1.146	0.874
C8	0.000	0.760	0.000
H9	0.265	1.374	0.873
H10	0.265	1.374	-0.873
C11	-1.504	0.597	0.000
H12	-2.070	1.555	0.000
O13	-2.083	-0.468	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0936	1.0947	1.0947	1.5292	2.1646	2.1646	2.5397	2.7962	2.7962	3.9029	4.7527	4.3661
H2	1.0936		1.7674	1.7674	2.1759	2.5046	2.5046	3.4904	3.8015	3.8015	4.7150	5.6586	4.9626
H3	1.0947	1.7674		1.7676	2.1794	3.0808	2.5302	2.8081	2.6180	3.1526	4.2223	4.9480	4.8190
H4	1.0947	1.7674	1.7676		2.1794	2.5302	3.0808	2.8081	3.1526	2.6180	4.2223	4.9480	4.8190
C5	1.5292	2.1759	2.1794	2.1794		1.0942	1.0942	1.5262	2.1801	2.1801	2.5471	3.5377	2.8506
H6	2.1646	2.5046	3.0808	2.5302	1.0942		1.7476	2.1479	3.0726	2.5280	2.7706	3.8061	2.7782
H7	2.1646	2.5046	2.5302	3.0808	1.0942	1.7476		2.1479	2.5280	3.0726	2.7706	3.8061	2.7782
C8	2.5397	3.4904	2.8081	2.8081	1.5262	2.1479	2.1479		1.0995	1.0995	1.5125	2.2176	2.4184
H9	2.7962	3.8015	2.6180	3.1526	2.1801	3.0726	2.5280	1.0995		1.7454	2.1202	2.5000	3.1098
H10	2.7962	3.8015	3.1526	2.6180	2.1801	2.5280	3.0726	1.0995	1.7454		2.1202	2.5000	3.1098
C11	3.9029	4.7150	4.2223	4.2223	2.5471	2.7706	2.7706	1.5125	2.1202	2.1202		1.1132	1.2121
H12	4.7527	5.6586	4.9480	4.9480	3.5377	3.8061	3.8061	2.2176	2.5000	2.5000	1.1132		2.0225
O13	4.3661	4.9626	4.8190	4.8190	2.8506	2.7782	2.7782	2.4184	3.1098	3.1098	1.2121	2.0225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.100	C1	C5	H7	110.100
C1	C5	C8	112.449	H2	C1	H3	107.742
H2	C1	H4	107.742	H2	C1	C5	111.029
H3	C1	H4	107.675	H3	C1	C5	111.242
H4	C1	C5	111.242	C5	C8	H9	111.219
C5	C8	H10	111.219	C5	C8	C11	113.905
H6	C5	H7	105.993	H6	C5	C8	108.991
H7	C5	C8	108.991	C8	C11	H12	114.401
C8	C11	O13	124.784	H9	C8	H10	105.065
H9	C8	C11	107.477	H10	C8	C11	107.477
H12	C11	O13	120.815

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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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All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)