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	hartrees
Energy at 0K	-287.500789
Energy at 298.15K	-287.510938
Nuclear repulsion energy	237.538877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3617	23.46
2	A	3515	3479	19.55
3	A	3053	3022	30.04
4	A	3048	3017	43.98
5	A	3025	2994	0.48
6	A	2994	2963	16.47
7	A	2981	2950	25.48
8	A	2968	2937	24.69
9	A	2949	2919	12.28
10	A	1748	1730	223.60
11	A	1560	1544	97.53
12	A	1459	1444	4.47
13	A	1450	1435	5.97
14	A	1441	1426	2.49
15	A	1411	1397	5.39
16	A	1362	1348	4.25
17	A	1357	1343	71.60
18	A	1315	1301	18.89
19	A	1274	1261	33.93
20	A	1220	1207	30.46
21	A	1205	1192	4.24
22	A	1103	1092	1.01
23	A	1075	1064	1.77
24	A	1050	1040	0.72
25	A	1028	1017	2.12
26	A	908	899	2.15
27	A	855	847	0.75
28	A	819	811	4.63
29	A	727	719	5.30
30	A	650	643	3.42
31	A	598	592	13.74
32	A	502	497	4.51
33	A	410	406	1.69
34	A	333	329	2.33
35	A	243	240	0.38
36	A	189	187	167.95
37	A	180	178	10.52
38	A	89	88	1.31
39	A	47	46	3.94

Atom	x (Å)	y (Å)	z (Å)
C1	-2.739	-0.188	0.053
H2	-2.869	-0.314	1.142
H3	-3.531	0.491	-0.302
H4	-2.911	-1.173	-0.415
C5	-1.349	0.360	-0.280
H6	-1.254	0.515	-1.369
H7	-1.196	1.351	0.178
C8	-0.216	-0.554	0.197
H9	-0.237	-1.525	-0.329
H10	-0.354	-0.785	1.272
N11	2.199	-0.763	-0.151
H12	3.142	-0.389	-0.126
H13	2.077	-1.767	-0.090
C14	1.159	0.109	0.055
O15	1.326	1.322	0.118

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1036	1.1017	1.1037	1.5305	2.1727	2.1832	2.5538	2.8626	2.7437	4.9758	5.8870	5.0698	3.9088	4.3371
H2	1.1036		1.7797	1.7783	2.1873	3.0981	2.5495	2.8270	3.2498	2.5620	5.2500	6.1439	5.3001	4.1933	4.6178
H3	1.1017	1.7797		1.7790	2.1858	2.5149	2.5346	3.5118	3.8622	3.7674	5.8679	6.7329	6.0488	4.7186	4.9457
H4	1.1037	1.7783	1.7790		2.1925	2.5502	3.1087	2.8326	2.6986	3.0874	5.1335	6.1103	5.0335	4.2924	4.9460
C5	1.5305	2.1873	2.1858	2.1925		1.1045	1.1024	1.5323	2.1896	2.1696	3.7243	4.5557	4.0368	2.5424	2.8709
H6	2.1727	3.0981	2.5149	2.5502	1.1045		1.7600	2.1621	2.5055	3.0778	3.8787	4.6569	4.2351	2.8308	3.0860
H7	2.1832	2.5495	2.5346	3.1087	1.1024	1.7600		2.1423	3.0741	2.5427	4.0130	4.6833	4.5277	2.6647	2.5228
C8	2.5538	2.8270	3.5118	2.8326	1.5323	2.1621	2.1423		1.1053	1.1077	2.4488	3.3770	2.6092	1.5323	2.4294
H9	2.8626	3.2498	3.8622	2.6986	2.1896	2.5055	3.0741	1.1053		1.7681	2.5589	3.5707	2.3386	2.1830	3.2789
H10	2.7437	2.5620	3.7674	3.0874	2.1696	3.0778	2.5427	1.1077	1.7681		2.9231	3.7861	2.9543	2.1375	2.9314
N11	4.9758	5.2500	5.8679	5.1335	3.7243	3.8787	4.0130	2.4488	2.5589	2.9231		1.0146	1.0126	1.3733	2.2766
H12	5.8870	6.1439	6.7329	6.1103	4.5557	4.6569	4.6833	3.3770	3.5707	3.7861	1.0146		1.7419	2.0528	2.5066
H13	5.0698	5.3001	6.0488	5.0335	4.0368	4.2351	4.5277	2.6092	2.3386	2.9543	1.0126	1.7419		2.0931	3.1853
C14	3.9088	4.1933	4.7186	4.2924	2.5424	2.8308	2.6647	1.5323	2.1830	2.1375	1.3733	2.0528	2.0931		1.2263
O15	4.3371	4.6178	4.9457	4.9460	2.8709	3.0860	2.5228	2.4294	3.2789	2.9314	2.2766	2.5066	3.1853	1.2263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.036	C1	C5	H7	110.988
C1	C5	C8	112.990	H2	C1	H3	107.604
H2	C1	H4	107.351	H2	C1	C5	111.244
H3	C1	H4	107.536	H3	C1	C5	111.239
H4	C1	C5	111.656	C5	C8	H9	111.194
C5	C8	H10	109.487	C5	C8	C14	112.122
H6	C5	H7	105.776	H6	C5	C8	109.081
H7	C5	C8	107.683	C8	C14	N11	114.764
C8	C14	O15	123.067	H9	C8	H10	106.057
H9	C8	C14	110.679	H10	C8	C14	107.027
N11	C14	O15	122.169	H12	N11	H13	118.471
H12	N11	C14	117.777	H13	N11	C14	121.907

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.420
2	H	0.124
3	H	0.127
4	H	0.121
5	C	-0.176
6	H	0.114
7	H	0.137
8	C	-0.320
9	H	0.107
10	H	0.135
11	N	-0.522
12	H	0.258
13	H	0.255
14	C	0.392
15	O	-0.332

	x	y	z	Total
	0.448	-3.296	0.051	3.326
CHELPG
AIM
ESP

	x	y	z
x	10.220	-0.398	-0.187
y	-0.398	8.365	0.063
z	-0.187	0.063	6.292

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)