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	hartrees
Energy at 0K	-285.901458
Energy at 298.15K	-285.912041
Nuclear repulsion energy	236.411248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3541	15.13
2	A	3437	3406	12.63
3	A	3074	3046	25.43
4	A	3055	3027	23.94
5	A	3052	3024	30.18
6	A	3018	2991	3.72
7	A	2986	2959	31.87
8	A	2980	2953	6.34
9	A	2978	2950	19.23
10	A	1709	1694	197.66
11	A	1615	1600	73.36
12	A	1524	1510	8.09
13	A	1519	1505	9.44
14	A	1505	1491	3.15
15	A	1484	1470	4.79
16	A	1414	1402	5.14
17	A	1348	1335	5.98
18	A	1334	1322	35.93
19	A	1304	1292	80.87
20	A	1279	1268	4.50
21	A	1239	1228	19.96
22	A	1125	1115	3.34
23	A	1099	1089	12.92
24	A	1036	1026	4.13
25	A	1020	1010	0.95
26	A	899	891	1.06
27	A	884	876	3.78
28	A	844	836	3.31
29	A	750	743	7.50
30	A	708	702	25.18
31	A	579	574	45.46
32	A	531	526	18.47
33	A	449	445	215.25
34	A	412	408	7.45
35	A	328	325	0.19
36	A	244	242	0.05
37	A	192	190	0.26
38	A	98	97	1.77
39	A	52	51	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	2.719	-0.044	-0.001
H2	2.907	-1.124	0.135
H3	3.438	0.342	-0.745
H4	2.909	0.462	0.963
C5	1.264	0.194	-0.461
H6	1.094	1.276	-0.622
H7	1.087	-0.310	-1.430
C8	0.239	-0.344	0.574
H9	0.387	0.171	1.543
H10	0.391	-1.426	0.720
N11	-1.590	1.167	0.042
H12	-2.526	1.395	-0.300
H13	-0.976	1.923	0.346
C14	-1.208	-0.159	0.087
O15	-1.958	-1.095	-0.261

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1048	1.1043	1.1054	1.5444	2.1836	2.1851	2.5629	2.8049	2.8013	4.4760	5.4468	4.2003	3.9288	4.8004
H2	1.1048		1.7904	1.7889	2.1895	3.1018	2.5348	2.8138	3.1637	2.6005	5.0479	6.0044	4.9406	4.2264	4.8813
H3	1.1043	1.7904		1.7915	2.1978	2.5265	2.5347	3.5275	3.8174	3.8152	5.1562	6.0729	4.8143	4.7461	5.6054
H4	1.1054	1.7889	1.7915		2.1928	2.5441	3.1053	2.8163	2.6048	3.1568	4.6467	5.6579	4.1969	4.2548	5.2551
C5	1.5444	2.1895	2.1978	2.1928		1.1067	1.1059	1.5529	2.1878	2.1869	3.0569	3.9787	2.9426	2.5559	3.4761
H6	2.1836	3.1018	2.5265	2.5441	1.1067		1.7795	2.1880	2.5319	3.0979	2.7675	3.6363	2.3755	2.8035	3.8818
H7	2.1851	2.5348	2.5347	3.1053	1.1059	1.7795		2.1755	3.0912	2.5198	3.3930	4.1512	3.5207	2.7540	3.3544
C8	2.5629	2.8138	3.5275	2.8163	1.5529	2.1880	2.1755		1.1072	1.1020	2.4317	3.3818	2.5828	1.5378	2.4676
H9	2.8049	3.1637	3.8174	2.6048	2.1878	2.5319	3.0912	1.1072		1.7963	2.6744	3.6580	2.5220	2.1842	3.2179
H10	2.8013	2.6005	3.8152	3.1568	2.1869	3.0979	2.5198	1.1020	1.7963		3.3328	4.1843	3.6368	2.1358	2.5672
N11	4.4760	5.0479	5.1562	4.6467	3.0569	2.7675	3.3930	2.4317	2.6744	3.3328		1.0224	1.0206	1.3807	2.3116
H12	5.4468	6.0044	6.0729	5.6579	3.9787	3.6363	4.1512	3.3818	3.6580	4.1843	1.0224		1.7606	2.0744	2.5542
H13	4.2003	4.9406	4.8143	4.1969	2.9426	2.3755	3.5207	2.5828	2.5220	3.6368	1.0206	1.7606		2.1111	3.2316
C14	3.9288	4.2264	4.7461	4.2548	2.5559	2.8035	2.7540	1.5378	2.1842	2.1358	1.3807	2.0744	2.1111		1.2492
O15	4.8004	4.8813	5.6054	5.2551	3.4761	3.8818	3.3544	2.4676	3.2179	2.5672	2.3116	2.5542	3.2316	1.2492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.801	C1	C5	H7	109.964
C1	C5	C8	111.675	H2	C1	H3	108.282
H2	C1	H4	108.077	H2	C1	C5	110.381
H3	C1	H4	108.339	H3	C1	C5	111.062
H4	C1	C5	110.603	C5	C8	H9	109.514
C5	C8	H10	109.751	C5	C8	C14	111.577
H6	C5	H7	107.074	H6	C5	C8	109.566
H7	C5	C8	108.645	C8	C14	N11	112.748
C8	C14	O15	124.276	H9	C8	H10	108.798
H9	C8	C14	110.278	H10	C8	C14	106.853
N11	C14	O15	122.959	H12	N11	H13	119.028
H12	N11	C14	118.601	H13	N11	C14	122.368

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBE/3-21G

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	-0.592
2	H	0.208
3	H	0.205
4	H	0.199
5	C	-0.407
6	H	0.192
7	H	0.223
8	C	-0.483
9	H	0.207
10	H	0.235
11	N	-0.727
12	H	0.317
13	H	0.312
14	C	0.582
15	O	-0.470

	x	y	z	Total
	1.499	3.253	0.593	3.630
CHELPG
AIM
ESP

	x	y	z
x	8.486	0.046	0.453
y	0.046	7.614	0.171
z	0.453	0.171	5.500

<r²>	215.663
(<r²>)^1/2	14.685

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)