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	hartrees
Energy at 0K	-53.915132
Energy at 298.15K	-53.925409
Nuclear repulsion energy	132.272570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3578	24.15
2	A	3572	3449	27.01
3	A	3123	3016	84.92
4	A	3106	2999	61.11
5	A	3090	2984	11.66
6	A	3075	2969	28.37
7	A	3055	2950	28.75
8	A	3035	2931	37.83
9	A	3032	2928	18.07
10	A	1771	1710	315.38
11	A	1621	1565	98.51
12	A	1507	1456	8.44
13	A	1500	1449	8.38
14	A	1492	1441	2.39
15	A	1468	1418	8.58
16	A	1416	1367	18.39
17	A	1405	1357	50.13
18	A	1347	1300	28.80
19	A	1309	1264	32.40
20	A	1255	1212	48.84
21	A	1238	1196	25.16
22	A	1124	1085	1.66
23	A	1102	1064	3.45
24	A	1059	1022	2.50
25	A	1040	1004	3.85
26	A	916	885	3.49
27	A	866	836	0.85
28	A	842	813	1.74
29	A	731	706	8.14
30	A	654	632	4.18
31	A	602	581	24.35
32	A	507	489	9.72
33	A	413	398	1.69
34	A	332	320	2.43
35	A	284	274	236.11
36	A	241	233	1.63
37	A	181	175	8.68
38	A	92	88	1.43
39	A	35	34	4.52

Atom	x (Å)	y (Å)	z (Å)
C1	-2.738	-0.196	0.025
H2	-2.897	-0.243	1.118
H3	-3.535	0.436	-0.404
H4	-2.867	-1.218	-0.377
C5	-1.338	0.372	-0.311
H6	-1.211	0.439	-1.406
H7	-1.231	1.396	0.082
C8	-0.203	-0.500	0.280
H9	-0.231	-1.520	-0.144
H10	-0.347	-0.601	1.373
N11	2.211	-0.768	-0.212
H12	3.162	-0.405	-0.180
H13	2.081	-1.766	-0.070
C14	1.189	0.132	0.071
O15	1.397	1.348	0.135

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1056	1.1039	1.1056	1.5477	2.1871	2.1930	2.5660	2.8399	2.7748	4.9879	5.9076	5.0692	3.9411	4.4150
H2	1.1056		1.7845	1.7851	2.2019	3.1110	2.5564	2.8327	3.2136	2.5875	5.3044	6.1986	5.3393	4.2343	4.6831
H3	1.1039	1.7845		1.7843	2.1998	2.5311	2.5425	3.5279	3.8483	3.7942	5.8743	6.7536	6.0415	4.7576	5.0440
H4	1.1056	1.7851	1.7843		2.2069	2.5588	3.1177	2.8360	2.6628	3.1296	5.1007	6.0869	4.9874	4.2980	5.0023
C5	1.5477	2.2019	2.1998	2.2069		1.1049	1.1017	1.5486	2.1988	2.1824	3.7294	4.5689	4.0399	2.5672	2.9375
H6	2.1871	3.1110	2.5311	2.5588	1.1049		1.7691	2.1773	2.5283	3.0903	3.8202	4.6196	4.1813	2.8349	3.1620
H7	2.1930	2.5564	2.5425	3.1177	1.1017	1.7691		2.1663	3.0915	2.5371	4.0770	4.7556	4.5820	2.7309	2.6289
C8	2.5660	2.8327	3.5279	2.8360	1.5486	2.1773	2.1663		1.1051	1.1069	2.4785	3.3979	2.6347	1.5429	2.4485
H9	2.8399	3.2136	3.8483	2.6628	2.1988	2.5283	3.0915	1.1051		1.7776	2.5569	3.5726	2.3265	2.1893	3.3099
H10	2.7748	2.5875	3.7942	3.1296	2.1824	3.0903	2.5371	1.1069	1.7776		3.0140	3.8423	3.0553	2.1421	2.8929
N11	4.9879	5.3044	5.8743	5.1007	3.7294	3.8202	4.0770	2.4785	2.5569	3.0140		1.0186	1.0166	1.3909	2.2938
H12	5.9076	6.1986	6.7536	6.0869	4.5689	4.6196	4.7556	3.3979	3.5726	3.8423	1.0186		1.7422	2.0602	2.5077
H13	5.0692	5.3393	6.0415	4.9874	4.0399	4.1813	4.5820	2.6347	2.3265	3.0553	1.0166	1.7422		2.1017	3.1951
C14	3.9411	4.2343	4.7576	4.2980	2.5672	2.8349	2.7309	1.5429	2.1893	2.1421	1.3909	2.0602	2.1017		1.2356
O15	4.4150	4.6831	5.0440	5.0023	2.9375	3.1620	2.6289	2.4485	3.3099	2.8929	2.2938	2.5077	3.1951	1.2356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.952	C1	C5	H7	110.606
C1	C5	C8	111.935	H2	C1	H3	107.733
H2	C1	H4	107.659	H2	C1	C5	111.077
H3	C1	H4	107.718	H3	C1	C5	111.011
H4	C1	C5	111.470	C5	C8	H9	110.790
C5	C8	H10	109.414	C5	C8	C14	112.280
H6	C5	H7	106.588	H6	C5	C8	109.131
H7	C5	C8	108.467	C8	C14	N11	115.204
C8	C14	O15	123.210	H9	C8	H10	106.952
H9	C8	C14	110.448	H10	C8	C14	106.729
N11	C14	O15	121.582	H12	N11	H13	117.745
H12	N11	C14	116.685	H13	N11	C14	120.821

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.431
2	H	0.129
3	H	0.181
4	H	0.128
5	C	-0.233
6	H	0.127
7	H	0.169
8	C	-0.296
9	H	0.129
10	H	0.138
11	N	-0.370
12	H	0.325
13	H	0.313
14	C	-0.173
15	O	-0.136

	x	y	z	Total
	0.062	-3.702	0.241	3.711
CHELPG
AIM
ESP

	x	y	z
x	9.603	-0.232	-0.223
y	-0.232	8.002	0.066
z	-0.223	0.066	5.986

<r²>	180.424
(<r²>)^1/2	13.432

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)