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	hartrees
Energy at 0K	-287.089192
Energy at 298.15K	-287.099805
HF Energy	-286.123032
Nuclear repulsion energy	238.716843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3573	32.44
2	A	3623	3442	36.91
3	A	3165	3008	44.28
4	A	3162	3005	32.04
5	A	3143	2986	2.27
6	A	3115	2960	12.09
7	A	3096	2942	19.59
8	A	3068	2916	26.15
9	A	3060	2908	12.64
10	A	1807	1717	238.92
11	A	1635	1554	101.17
12	A	1527	1451	5.56
13	A	1522	1446	7.39
14	A	1510	1435	2.80
15	A	1482	1408	6.95
16	A	1437	1365	58.62
17	A	1428	1357	13.85
18	A	1372	1303	43.35
19	A	1340	1274	22.50
20	A	1270	1207	35.17
21	A	1270	1206	9.54
22	A	1158	1101	1.75
23	A	1128	1072	0.92
24	A	1100	1045	1.22
25	A	1077	1024	5.50
26	A	948	901	2.69
27	A	899	855	0.91
28	A	865	822	3.03
29	A	761	723	5.54
30	A	655	622	7.90
31	A	623	592	39.56
32	A	508	483	28.40
33	A	436	415	17.03
34	A	397	377	184.76
35	A	346	329	4.55
36	A	251	238	0.07
37	A	185	175	8.14
38	A	97	92	0.26
39	A	38	36	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.724	-0.217	0.023
H2	-2.864	-0.469	1.080
H3	-3.522	0.471	-0.268
H4	-2.842	-1.137	-0.560
C5	-1.348	0.405	-0.207
H6	-1.232	0.685	-1.260
H7	-1.239	1.327	0.371
C8	-0.216	-0.543	0.179
H9	-0.255	-1.456	-0.427
H10	-0.332	-0.851	1.227
N11	2.187	-0.776	-0.170
H12	3.117	-0.404	-0.047
H13	2.054	-1.750	0.051
C14	1.154	0.108	0.045
O15	1.326	1.313	0.098

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0950	1.0937	1.0950	1.5278	2.1647	2.1703	2.5335	2.7985	2.7519	4.9466	5.8443	5.0176	3.8919	4.3298
H2	1.0950		1.7701	1.7701	2.1725	3.0772	2.5239	2.7983	3.1706	2.5654	5.2129	6.0871	5.1854	4.1898	4.6582
H3	1.0937	1.7701		1.7698	2.1764	2.5050	2.5210	3.4869	3.7964	3.7634	5.8450	6.7004	6.0105	4.7012	4.9342
H4	1.0950	1.7701	1.7698		2.1757	2.5297	3.0828	2.7914	2.6095	3.0943	5.0570	6.0256	4.9716	4.2288	4.8788
C5	1.5278	2.1725	2.1764	2.1757		1.0954	1.0931	1.5258	2.1695	2.1603	3.7274	4.5403	4.0349	2.5323	2.8399
H6	2.1647	3.0772	2.5050	2.5297	1.0954		1.7524	2.1467	2.4961	3.0584	3.8747	4.6442	4.2941	2.7801	2.9628
H7	2.1703	2.5239	2.5210	3.0828	1.0931	1.7524		2.1396	3.0575	2.5096	4.0560	4.7055	4.5173	2.7053	2.5789
C8	2.5335	2.7983	3.4869	2.7914	1.5258	2.1467	2.1396		1.0967	1.0990	2.4397	3.3438	2.5740	1.5231	2.4146
H9	2.7985	3.1706	3.7964	2.6095	2.1695	2.4961	3.0575	1.0967		1.7634	2.5485	3.5531	2.3763	2.1578	3.2321
H10	2.7519	2.5654	3.7634	3.0943	2.1603	3.0584	2.5096	1.0990	1.7634		2.8815	3.7040	2.8078	2.1276	2.9512
N11	4.9466	5.2129	5.8450	5.0570	3.7274	3.8747	4.0560	2.4397	2.5485	2.8815		1.0090	1.0068	1.3762	2.2761
H12	5.8443	6.0871	6.7004	6.0256	4.5403	4.6442	4.7055	3.3438	3.5531	3.7040	1.0090		1.7177	2.0303	2.4858
H13	5.0176	5.1854	6.0105	4.9716	4.0349	4.2941	4.5173	2.5740	2.3763	2.8078	1.0068	1.7177		2.0636	3.1488
C14	3.8919	4.1898	4.7012	4.2288	2.5323	2.7801	2.7053	1.5231	2.1578	2.1276	1.3762	2.0303	2.0636		1.2191
O15	4.3298	4.6582	4.9342	4.8788	2.8399	2.9628	2.5789	2.4146	3.2321	2.9512	2.2761	2.4858	3.1488	1.2191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.129	C1	C5	H7	110.712
C1	C5	C8	112.134	H2	C1	H3	107.946
H2	C1	H4	107.860	H2	C1	C5	110.775
H3	C1	H4	107.925	H3	C1	C5	111.167
H4	C1	C5	111.029	C5	C8	H9	110.566
C5	C8	H10	109.709	C5	C8	C14	112.312
H6	C5	H7	106.393	H6	C5	C8	108.851
H7	C5	C8	108.433	C8	C14	N11	114.499
C8	C14	O15	123.040	H9	C8	H10	106.859
H9	C8	C14	109.833	H10	C8	C14	107.366
N11	C14	O15	122.448	H12	N11	H13	116.885
H12	N11	C14	115.830	H13	N11	C14	119.170

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: MP2/6-311G**

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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All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)