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	hartrees
Energy at 0K	-287.802928
Energy at 298.15K	-287.813264
Nuclear repulsion energy	238.962949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3611	24.47
2	A	3616	3481	25.10
3	A	3113	2997	53.70
4	A	3107	2991	45.05
5	A	3085	2970	9.80
6	A	3061	2947	21.83
7	A	3049	2935	27.68
8	A	3030	2917	33.66
9	A	3021	2908	14.20
10	A	1803	1735	307.77
11	A	1654	1593	116.91
12	A	1519	1463	9.76
13	A	1513	1456	9.93
14	A	1503	1447	3.48
15	A	1475	1420	9.98
16	A	1424	1371	69.76
17	A	1422	1369	10.01
18	A	1368	1317	33.51
19	A	1332	1282	34.66
20	A	1275	1227	37.82
21	A	1259	1212	6.60
22	A	1145	1102	0.94
23	A	1124	1083	2.33
24	A	1087	1046	1.01
25	A	1063	1023	2.56
26	A	937	902	2.90
27	A	892	858	1.08
28	A	851	820	3.72
29	A	752	724	7.63
30	A	676	651	6.46
31	A	618	595	14.45
32	A	522	502	6.82
33	A	426	410	2.26
34	A	342	330	2.61
35	A	246	237	1.67
36	A	218	210	231.74
37	A	185	178	7.97
38	A	89	86	1.28
39	A	36	35	3.95

Atom	x (Å)	y (Å)	z (Å)
C1	-2.726	-0.200	0.040
H2	-2.870	-0.362	1.114
H3	-3.518	0.474	-0.298
H4	-2.880	-1.163	-0.459
C5	-1.347	0.377	-0.255
H6	-1.245	0.570	-1.329
H7	-1.223	1.346	0.233
C8	-0.215	-0.538	0.198
H9	-0.250	-1.494	-0.340
H10	-0.341	-0.783	1.262
N11	2.185	-0.767	-0.138
H12	3.124	-0.402	-0.155
H13	2.056	-1.763	-0.127
C14	1.156	0.107	0.050
O15	1.331	1.309	0.109

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0953	1.0936	1.0954	1.5235	2.1592	2.1654	2.5383	2.8188	2.7420	4.9473	5.8565	5.0340	3.8942	4.3292
H2	1.0953		1.7639	1.7654	2.1771	3.0788	2.5314	2.8142	3.2027	2.5682	5.2242	6.1270	5.2701	4.1909	4.6318
H3	1.0936	1.7639		1.7639	2.1733	2.4980	2.5123	3.4897	3.8144	3.7556	5.8391	6.7009	6.0089	4.7013	4.9373
H4	1.0954	1.7654	1.7639		2.1821	2.5362	3.0860	2.8151	2.6532	3.0908	5.0913	6.0595	4.9841	4.2619	4.9158
C5	1.5235	2.1771	2.1733	2.1821		1.0960	1.0932	1.5243	2.1699	2.1583	3.7151	4.5395	4.0224	2.5363	2.8592
H6	2.1592	3.0788	2.4980	2.5362	1.0960		1.7454	2.1493	2.4953	3.0594	3.8696	4.6271	4.2175	2.8074	3.0415
H7	2.1654	2.5314	2.5123	3.0860	1.0932	1.7454		2.1372	3.0562	2.5237	4.0276	4.7014	4.5335	2.6886	2.5574
C8	2.5383	2.8142	3.4897	2.8151	1.5243	2.1493	2.1372		1.0970	1.0990	2.4348	3.3602	2.6012	1.5226	2.4100
H9	2.8188	3.2027	3.8144	2.6532	2.1699	2.4953	3.0562	1.0970		1.7542	2.5499	3.5509	2.3322	2.1664	3.2487
H10	2.7420	2.5682	3.7556	3.0908	2.1583	3.0594	2.5237	1.0990	1.7542		2.8884	3.7625	2.9387	2.1218	2.9154
N11	4.9473	5.2242	5.8391	5.0913	3.7151	3.8696	4.0276	2.4348	2.5499	2.8884		1.0066	1.0044	1.3636	2.2578
H12	5.8565	6.1270	6.7009	6.0595	4.5395	4.6271	4.7014	3.3602	3.5509	3.7625	1.0066		1.7293	2.0430	2.4920
H13	5.0340	5.2701	6.0089	4.9841	4.0224	4.2175	4.5335	2.6012	2.3322	2.9387	1.0044	1.7293		2.0833	3.1646
C14	3.8942	4.1909	4.7013	4.2619	2.5363	2.8074	2.6886	1.5226	2.1664	2.1218	1.3636	2.0430	2.0833		1.2152
O15	4.3292	4.6318	4.9373	4.9158	2.8592	3.0415	2.5574	2.4100	3.2487	2.9154	2.2578	2.4920	3.1646	1.2152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.959	C1	C5	H7	110.620
C1	C5	C8	112.782	H2	C1	H3	107.382
H2	C1	H4	107.389	H2	C1	C5	111.430
H3	C1	H4	107.369	H3	C1	C5	111.222
H4	C1	C5	111.816	C5	C8	H9	110.689
C5	C8	H10	109.659	C5	C8	C14	112.692
H6	C5	H7	105.743	H6	C5	C8	109.126
H7	C5	C8	108.351	C8	C14	N11	114.932
C8	C14	O15	122.954	H9	C8	H10	106.037
H9	C8	C14	110.523	H10	C8	C14	106.953
N11	C14	O15	122.110	H12	N11	H13	118.608
H12	N11	C14	118.289	H13	N11	C14	122.496

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.653
2	H	0.217
3	H	0.227
4	H	0.213
5	C	-0.438
6	H	0.223
7	H	0.245
8	C	-0.561
9	H	0.220
10	H	0.245
11	N	-0.810
12	H	0.360
13	H	0.359
14	C	0.532
15	O	-0.378

	x	y	z	Total
	0.372	-3.583	-0.039	3.603
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	216.955
(<r²>)^1/2	14.729

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)