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	hartrees
Energy at 0K	-287.494298
Energy at 298.15K	-287.504482
Nuclear repulsion energy	237.016975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3593	21.92
2	A	3470	3450	15.03
3	A	3049	3032	30.53
4	A	3042	3025	47.81
5	A	3019	3002	0.28
6	A	2988	2971	16.24
7	A	2978	2960	23.20
8	A	2960	2943	30.55
9	A	2942	2925	14.98
10	A	1743	1733	235.14
11	A	1533	1524	108.04
12	A	1431	1423	5.24
13	A	1420	1412	6.47
14	A	1414	1406	2.95
15	A	1389	1381	3.97
16	A	1358	1350	78.87
17	A	1347	1340	2.67
18	A	1305	1297	16.78
19	A	1266	1259	20.89
20	A	1207	1200	27.65
21	A	1191	1184	2.60
22	A	1103	1097	0.85
23	A	1064	1058	1.36
24	A	1054	1048	0.53
25	A	1029	1023	2.15
26	A	911	906	1.99
27	A	852	847	0.76
28	A	819	814	4.89
29	A	729	724	6.01
30	A	637	633	3.67
31	A	601	598	15.95
32	A	496	493	6.55
33	A	414	411	1.25
34	A	335	333	2.51
35	A	247	246	4.22
36	A	231	229	164.49
37	A	180	179	8.27
38	A	87	87	0.56
39	A	31	30	3.81

Atom	x (Å)	y (Å)	z (Å)
C1	2.741	-0.204	0.050
H2	2.910	-1.143	-0.520
H3	3.547	0.504	-0.231
H4	2.870	-0.445	1.126
C5	1.358	0.386	-0.229
H6	1.212	1.335	0.327
H7	1.267	0.655	-1.303
C8	0.216	-0.560	0.147
H9	0.338	-0.894	1.204
H10	0.242	-1.486	-0.469
N11	-2.212	-0.764	-0.136
H12	-3.154	-0.379	-0.052
H13	-2.093	-1.770	-0.017
C14	-1.160	0.106	0.042
O15	-1.323	1.325	0.104

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1108	1.1085	1.1108	1.5292	2.1873	2.1779	2.5523	2.7536	2.8567	4.9877	5.8988	5.0817	3.9134	4.3426
H2	1.1108		1.7885	1.7883	2.1980	3.1210	2.5589	2.8365	3.1066	2.6915	5.1504	6.1303	5.0676	4.2946	4.9397
H3	1.1085	1.7885		1.7894	2.1915	2.5403	2.5241	3.5171	3.7825	3.8653	5.8969	6.7611	6.0843	4.7312	4.9497
H4	1.1108	1.7883	1.7894		2.1937	2.5605	3.1119	2.8313	2.5722	3.2457	5.2454	6.1384	5.2620	4.2091	4.6646
C5	1.5292	2.1980	2.1915	2.1937		1.1094	1.1114	1.5304	2.1751	2.1933	3.7517	4.5803	4.0747	2.5482	2.8603
H6	2.1873	3.1210	2.5403	2.5605	1.1094		1.7673	2.1486	2.5493	3.0879	4.0424	4.7060	4.5475	2.6865	2.5447
H7	2.1779	2.5589	2.5241	3.1119	1.1114	1.7673		2.1643	3.0897	2.5165	3.9337	4.7094	4.3382	2.8285	3.0223
C8	2.5523	2.8365	3.5171	2.8313	1.5304	2.1486	2.1643		1.1150	1.1124	2.4522	3.3805	2.6114	1.5320	2.4339
H9	2.7536	3.1066	3.7825	2.5722	2.1751	2.5493	3.0897	1.1150		1.7771	2.8831	3.7466	2.8579	2.1428	2.9819
H10	2.8567	2.6915	3.8653	3.2457	2.1933	3.0879	2.5165	1.1124	1.7771		2.5789	3.5958	2.3946	2.1821	3.2681
N11	4.9877	5.1504	5.8969	5.2454	3.7517	4.0424	3.9337	2.4522	2.8831	2.5789		1.0214	1.0196	1.3766	2.2830
H12	5.8988	6.1303	6.7611	6.1384	4.5803	4.7060	4.7094	3.3805	3.7466	3.5958	1.0214		1.7492	2.0547	2.5067
H13	5.0817	5.0676	6.0843	5.2620	4.0747	4.5475	4.3382	2.6114	2.8579	2.3946	1.0196	1.7492		2.0958	3.1915
C14	3.9134	4.2946	4.7312	4.2091	2.5482	2.6865	2.8285	1.5320	2.1428	2.1821	1.3766	2.0547	2.0958		1.2315
O15	4.3426	4.9397	4.9497	4.6646	2.8603	2.5447	3.0223	2.4339	2.9819	3.2681	2.2830	2.5067	3.1915	1.2315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.983	C1	C5	H7	110.124
C1	C5	C8	113.065	H2	C1	H3	107.393
H2	C1	H4	107.208	H2	C1	C5	111.753
H3	C1	H4	107.469	H3	C1	C5	111.374
H4	C1	C5	111.406	C5	C8	H9	109.615
C5	C8	H10	111.201	C5	C8	C14	112.625
H6	C5	H7	105.463	H6	C5	C8	107.904
H7	C5	C8	108.989	C8	C14	N11	114.831
C8	C14	O15	123.092	H9	C8	H10	105.848
H9	C8	C14	107.044	H10	C8	C14	110.198
N11	C14	O15	122.075	H12	N11	H13	117.976
H12	N11	C14	117.155	H13	N11	C14	121.294

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.051
2	H	0.027
3	H	0.029
4	H	0.029
5	C	-0.064
6	H	0.040
7	H	0.027
8	C	-0.055
9	H	0.050
10	H	0.024
11	N	-0.074
12	H	0.097
13	H	0.090
14	C	0.066
15	O	-0.236

	x	y	z	Total
	-0.518	-3.303	0.205	3.350
CHELPG
AIM
ESP

	x	y	z
x	10.313	0.430	0.144
y	0.430	8.530	0.034
z	0.144	0.034	6.237

<r²>	219.518
(<r²>)^1/2	14.816

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)