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	hartrees
Energy at 0K	-287.857249
Energy at 298.15K	-287.867471
Nuclear repulsion energy	238.106692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3746	3599	30.71
2	A	3604	3463	30.73
3	A	3116	2994	47.87
4	A	3113	2991	40.97
5	A	3091	2970	6.97
6	A	3063	2943	21.22
7	A	3050	2930	26.73
8	A	3036	2917	27.53
9	A	3022	2904	12.77
10	A	1802	1731	268.23
11	A	1624	1560	116.69
12	A	1523	1464	4.52
13	A	1514	1455	5.77
14	A	1507	1448	2.07
15	A	1481	1423	5.41
16	A	1429	1373	1.79
17	A	1420	1364	62.43
18	A	1368	1314	32.10
19	A	1325	1273	30.54
20	A	1274	1224	52.68
21	A	1256	1207	6.86
22	A	1139	1094	0.63
23	A	1121	1077	2.80
24	A	1076	1034	1.19
25	A	1053	1012	2.35
26	A	929	893	2.10
27	A	890	855	0.99
28	A	847	814	3.56
29	A	754	724	6.14
30	A	673	646	8.00
31	A	613	589	14.45
32	A	519	499	6.20
33	A	425	409	1.99
34	A	342	329	2.66
35	A	248	239	0.19
36	A	187	180	7.71
37	A	145	140	214.88
38	A	91	88	2.05
39	A	42	41	4.42

Atom	x (Å)	y (Å)	z (Å)
C1	-2.738	-0.195	0.038
H2	-2.886	-0.327	1.116
H3	-3.524	0.475	-0.324
H4	-2.892	-1.171	-0.437
C5	-1.349	0.369	-0.269
H6	-1.241	0.529	-1.348
H7	-1.220	1.351	0.196
C8	-0.216	-0.540	0.218
H9	-0.248	-1.511	-0.292
H10	-0.348	-0.751	1.290
N11	2.192	-0.769	-0.147
H12	3.129	-0.397	-0.178
H13	2.064	-1.767	-0.142
C14	1.159	0.106	0.054
O15	1.336	1.314	0.112

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0962	1.0945	1.0963	1.5301	2.1648	2.1727	2.5517	2.8358	2.7552	4.9668	5.8744	5.0562	3.9091	4.3456
H2	1.0962		1.7677	1.7678	2.1821	3.0837	2.5367	2.8242	3.2160	2.5791	5.2508	6.1524	5.3062	4.2042	4.6393
H3	1.0945	1.7677		1.7673	2.1783	2.5027	2.5193	3.5023	3.8315	3.7680	5.8527	6.7115	6.0241	4.7133	4.9516
H4	1.0963	1.7678	1.7673		2.1864	2.5390	3.0916	2.8260	2.6695	3.1035	5.1078	6.0757	5.0001	4.2758	4.9351
C5	1.5301	2.1821	2.1783	2.1864		1.0969	1.0941	1.5317	2.1790	2.1644	3.7215	4.5439	4.0286	2.5428	2.8722
H6	2.1648	3.0837	2.5027	2.5390	1.0969		1.7497	2.1558	2.5031	3.0652	3.8622	4.6180	4.2017	2.8123	3.0649
H7	2.1727	2.5367	2.5193	3.0916	1.0941	1.7497		2.1408	3.0620	2.5247	4.0317	4.7019	4.5414	2.6894	2.5579
C8	2.5517	2.8242	3.5023	2.8260	1.5317	2.1558	2.1408		1.0977	1.0996	2.4466	3.3716	2.6147	1.5284	2.4205
H9	2.8358	3.2160	3.8315	2.6695	2.1790	2.5031	3.0620	1.0977		1.7578	2.5543	3.5577	2.3309	2.1712	3.2643
H10	2.7552	2.5791	3.7680	3.1035	2.1644	3.0652	2.5247	1.0996	1.7578		2.9175	3.7898	2.9830	2.1283	2.9127
N11	4.9668	5.2508	5.8527	5.1078	3.7215	3.8622	4.0317	2.4466	2.5543	2.9175		1.0087	1.0065	1.3682	2.2670
H12	5.8744	6.1524	6.7115	6.0757	4.5439	4.6180	4.7019	3.3716	3.5577	3.7898	1.0087		1.7361	2.0458	2.4950
H13	5.0562	5.3062	6.0241	5.0001	4.0286	4.2017	4.5414	2.6147	2.3309	2.9830	1.0065	1.7361		2.0893	3.1766
C14	3.9091	4.2042	4.7133	4.2758	2.5428	2.8123	2.6894	1.5284	2.1712	2.1283	1.3682	2.0458	2.0893		1.2228
O15	4.3456	4.6393	4.9516	4.9351	2.8722	3.0649	2.5579	2.4205	3.2643	2.9127	2.2670	2.4950	3.1766	1.2228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.887	C1	C5	H7	110.672
C1	C5	C8	112.891	H2	C1	H3	107.588
H2	C1	H4	107.471	H2	C1	C5	111.298
H3	C1	H4	107.545	H3	C1	C5	111.097
H4	C1	C5	111.638	C5	C8	H9	110.852
C5	C8	H10	109.587	C5	C8	C14	112.395
H6	C5	H7	105.986	H6	C5	C8	109.074
H7	C5	C8	108.075	C8	C14	N11	115.159
C8	C14	O15	122.851	H9	C8	H10	106.249
H9	C8	C14	110.465	H10	C8	C14	107.033
N11	C14	O15	121.985	H12	N11	H13	118.975
H12	N11	C14	118.004	H13	N11	C14	122.513

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/6-31G**

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	-0.323
2	H	0.102
3	H	0.105
4	H	0.098
5	C	-0.169
6	H	0.102
7	H	0.129
8	C	-0.256
9	H	0.092
10	H	0.127
11	N	-0.612
12	H	0.275
13	H	0.265
14	C	0.571
15	O	-0.506

	x	y	z	Total
	0.324	-3.501	-0.050	3.516
CHELPG
AIM
ESP

	x	y	z
x	9.244	-0.366	-0.195
y	-0.366	7.962	0.100
z	-0.195	0.100	5.811

<r²>	218.065
(<r²>)^1/2	14.767

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)