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	hartrees
Energy at 0K	-284.152020
Energy at 298.15K	-284.162104
Nuclear repulsion energy	232.615105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3381	0.05
2	A	3580	3195	2.12
3	A	3481	3106	3.35
4	A	3479	3104	2.33
5	A	3456	3084	1.56
6	A	3441	3071	0.02
7	A	3346	2986	4.06
8	A	3331	2973	1.26
9	A	3310	2954	2.78
10	A	1866	1665	69.85
11	A	1763	1573	14.54
12	A	1698	1515	2.65
13	A	1689	1507	3.77
14	A	1675	1495	0.89
15	A	1652	1474	0.33
16	A	1578	1408	0.24
17	A	1510	1348	7.23
18	A	1425	1272	1.92
19	A	1407	1255	9.26
20	A	1366	1219	20.16
21	A	1328	1185	80.75
22	A	1224	1092	0.38
23	A	1197	1068	7.61
24	A	1129	1008	1.51
25	A	1109	990	10.41
26	A	982	877	1.53
27	A	946	844	1.06
28	A	882	788	5.08
29	A	799	713	7.76
30	A	667	595	43.17
31	A	591	527	165.07
32	A	530	473	28.11
33	A	419	374	7.15
34	A	381	340	37.08
35	A	330	295	0.90
36	A	235	210	0.04
37	A	183	163	1.77
38	A	86	77	0.48
39	A	49	43	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.760	0.011	0.009
H2	2.995	-1.016	0.328
H3	3.460	0.294	-0.792
H4	2.922	0.684	0.865
C5	1.291	0.106	-0.496
H6	1.079	1.136	-0.833
H7	1.157	-0.559	-1.367
C8	0.261	-0.291	0.612
H9	0.400	0.357	1.495
H10	0.431	-1.335	0.924
N11	-1.636	1.213	-0.090
H12	-2.680	1.301	-0.145
H13	-1.264	1.859	0.648
C14	-1.221	-0.174	0.098
O15	-1.949	-1.140	-0.229

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1008	1.1009	1.1009	1.5562	2.1907	2.1877	2.5876	2.8102	2.8408	4.5577	5.5928	4.4742	3.9858	4.8534
H2	1.1008		1.7848	1.7844	2.2010	3.1066	2.5421	2.8427	3.1597	2.6517	5.1563	6.1484	5.1493	4.3055	4.9776
H3	1.1009	1.7848		1.7849	2.1971	2.5256	2.5219	3.5415	3.8210	3.8432	5.2252	6.2556	5.1811	4.7875	5.6242
H4	1.1009	1.7844	1.7849		2.2017	2.5463	3.1050	2.8453	2.6207	3.2074	4.6867	5.7261	4.3539	4.3000	5.3158
C5	1.5562	2.2010	2.1971	2.2017		1.1039	1.1038	1.5636	2.1962	2.1985	3.1550	4.1616	3.3034	2.5963	3.4819
H6	2.1907	3.1066	2.5256	2.5463	1.1039		1.7783	2.1891	2.5478	3.1005	2.8159	3.8253	2.8653	2.8061	3.8362
H7	2.1877	2.5421	2.5219	3.1050	1.1038	1.7783		2.1883	3.0992	2.5254	3.5452	4.4355	3.9713	2.8194	3.3589
C8	2.5876	2.8427	3.5415	2.8453	1.5636	2.1891	2.1883		1.1045	1.1031	2.5201	3.4291	2.6369	1.5728	2.5129
H9	2.8102	3.1597	3.8210	2.6207	2.1962	2.5478	3.0992	1.1045		1.7862	2.7182	3.6152	2.3971	2.2047	3.2762
H10	2.8408	2.6517	3.8432	3.2074	2.1985	3.1005	2.5254	1.1031	1.7862		3.4337	4.2156	3.6273	2.1814	2.6523
N11	4.5577	5.1563	5.2252	4.6867	3.1550	2.8159	3.5452	2.5201	2.7182	3.4337		1.0497	1.0491	1.4597	2.3774
H12	5.5928	6.1484	6.2556	5.7261	4.1616	3.8253	4.4355	3.4291	3.6152	4.2156	1.0497		1.7165	2.0891	2.5489
H13	4.4742	5.1493	5.1811	4.3539	3.3034	2.8653	3.9713	2.6369	2.3971	3.6273	1.0491	1.7165		2.1071	3.1992
C14	3.9858	4.3055	4.7875	4.3000	2.5963	2.8061	2.8194	1.5728	2.2047	2.1814	1.4597	2.0891	2.1071		1.2532
O15	4.8534	4.9776	5.6242	5.3158	3.4819	3.8362	3.3589	2.5129	3.2762	2.6523	2.3774	2.5489	3.1992	1.2532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.716	C1	C5	H7	109.490
C1	C5	C8	112.077	H2	C1	H3	108.322
H2	C1	H4	108.283	H2	C1	C5	110.697
H3	C1	H4	108.320	H3	C1	C5	110.386
H4	C1	C5	110.749	C5	C8	H9	109.593
C5	C8	H10	109.854	C5	C8	C14	111.743
H6	C5	H7	107.324	H6	C5	C8	109.086
H7	C5	C8	109.027	C8	C14	N11	112.355
C8	C14	O15	125.165	H9	C8	H10	108.017
H9	C8	C14	109.623	H10	C8	C14	107.924
N11	C14	O15	122.221	H12	N11	H13	109.742
H12	N11	C14	111.670	H13	N11	C14	113.245

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/STO-3G

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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Number	Element	Mulliken
1	C	-0.218
2	H	0.073
3	H	0.075
4	H	0.070
5	C	-0.126
6	H	0.075
7	H	0.075
8	C	-0.151
9	H	0.069
10	H	0.081
11	N	-0.376
12	H	0.185
13	H	0.180
14	C	0.205
15	O	-0.217

	x	y	z	Total
	0.540	1.776	1.447	2.354
CHELPG
AIM
ESP

	x	y	z
x	5.107	0.036	0.404
y	0.036	4.830	0.249
z	0.404	0.249	3.058

<r²>	220.361
(<r²>)^1/2	14.845

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)