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	hartrees
Energy at 0K	-285.953497
Energy at 298.15K	-285.964316
HF Energy	-285.953497
Nuclear repulsion energy	238.589121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3570	28.07
2	A	3572	3441	28.05
3	A	3166	3050	20.05
4	A	3144	3028	21.76
5	A	3140	3025	29.34
6	A	3110	2996	2.15
7	A	3080	2967	24.44
8	A	3072	2959	7.51
9	A	3063	2951	19.17
10	A	1790	1724	234.52
11	A	1678	1617	94.31
12	A	1568	1510	9.96
13	A	1563	1506	10.94
14	A	1550	1493	4.07
15	A	1529	1473	6.48
16	A	1463	1409	7.29
17	A	1400	1348	12.42
18	A	1390	1339	81.81
19	A	1357	1307	52.72
20	A	1330	1282	3.54
21	A	1284	1236	17.66
22	A	1169	1127	3.52
23	A	1141	1099	14.85
24	A	1083	1043	3.61
25	A	1057	1018	0.86
26	A	933	899	0.69
27	A	917	884	3.51
28	A	885	853	3.63
29	A	775	746	13.04
30	A	740	713	40.08
31	A	602	580	81.28
32	A	557	536	29.11
33	A	497	479	188.28
34	A	430	414	6.58
35	A	341	328	0.12
36	A	251	242	0.05
37	A	199	192	0.32
38	A	100	96	2.09
39	A	57	55	4.37

Atom	x (Å)	y (Å)	z (Å)
C1	2.708	-0.047	0.004
H2	2.894	-1.126	-0.001
H3	3.426	0.431	-0.670
H4	2.885	0.329	1.018
C5	1.258	0.253	-0.431
H6	1.081	1.333	-0.435
H7	1.096	-0.125	-1.447
C8	0.230	-0.418	0.512
H9	0.405	-0.029	1.527
H10	0.383	-1.498	0.520
N11	-1.521	1.198	-0.002
H12	-2.491	1.312	-0.316
H13	-1.353	1.766	0.841
C14	-1.180	-0.166	0.079
O15	-1.972	-1.064	-0.252

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0955	1.0949	1.0958	1.5431	2.1773	2.1705	2.5570	2.7608	2.7892	4.4081	5.3827	4.5253	3.8904	4.7956
H2	1.0955		1.7764	1.7768	2.1824	3.0852	2.5151	2.8041	3.1195	2.5914	4.9890	5.9191	5.2068	4.1863	4.8723
H3	1.0949	1.7764		1.7759	2.1885	2.5233	2.5187	3.5125	3.7639	3.7949	5.0507	5.9927	5.1875	4.7048	5.6166
H4	1.0958	1.7768	1.7759		2.1804	2.5243	3.0798	2.8047	2.5567	3.1383	4.6052	5.6255	4.4788	4.2014	5.2096
C5	1.5431	2.1824	2.1885	2.1804		1.0939	1.0957	1.5489	2.1549	2.1769	2.9665	3.8972	3.2752	2.5260	3.4925
H6	2.1773	3.0852	2.5233	2.5243	1.0939		1.7745	2.1652	2.4824	3.0682	2.6416	3.5742	2.7826	2.7610	3.8854
H7	2.1705	2.5151	2.5187	3.0798	1.0957	1.7745		2.1621	3.0548	2.5027	3.2688	4.0256	3.8480	2.7404	3.4232
C8	2.5570	2.8041	3.5125	2.8047	1.5489	2.1652	2.1621		1.1011	1.0909	2.4372	3.3285	2.7173	1.4961	2.4177
H9	2.7608	3.1195	3.7639	2.5567	2.1549	2.4824	3.0548	1.1011		1.7812	2.7486	3.6857	2.6052	2.1515	3.1439
H10	2.7892	2.5914	3.7949	3.1383	2.1769	3.0682	2.5027	1.0909	1.7812		3.3414	4.1052	3.7110	2.1006	2.5155
N11	4.4081	4.9890	5.0507	4.6052	2.9665	2.6416	3.2688	2.4372	2.7486	3.3414		1.0259	1.0300	1.4077	2.3193
H12	5.3827	5.9191	5.9927	5.6255	3.8972	3.5742	4.0256	3.3285	3.6857	4.1052	1.0259		1.6849	2.0142	2.4322
H13	4.5253	5.2068	5.1875	4.4788	3.2752	2.7826	3.8480	2.7173	2.6052	3.7110	1.0300	1.6849		2.0835	3.0954
C14	3.8904	4.1863	4.7048	4.2014	2.5260	2.7610	2.7404	1.4961	2.1515	2.1006	1.4077	2.0142	2.0835		1.2419
O15	4.7956	4.8723	5.6166	5.2096	3.4925	3.8854	3.4232	2.4177	3.1439	2.5155	2.3193	2.4322	3.0954	1.2419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.143	C1	C5	H7	109.507
C1	C5	C8	111.576	H2	C1	H3	108.385
H2	C1	H4	108.357	H2	C1	C5	110.454
H3	C1	H4	108.317	H3	C1	C5	110.970
H4	C1	C5	110.277	C5	C8	H9	107.614
C5	C8	H10	109.890	C5	C8	C14	112.097
H6	C5	H7	108.274	H6	C5	C8	108.802
H7	C5	C8	108.463	C8	C14	N11	114.100
C8	C14	O15	123.755	H9	C8	H10	108.697
H9	C8	C14	110.955	H10	C8	C14	107.547
N11	C14	O15	122.042	H12	N11	H13	110.078
H12	N11	C14	110.743	H13	N11	C14	116.599

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HSEh1PBE/3-21G

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	-0.620
2	H	0.219
3	H	0.216
4	H	0.210
5	C	-0.435
6	H	0.205
7	H	0.236
8	C	-0.516
9	H	0.222
10	H	0.252
11	N	-0.796
12	H	0.336
13	H	0.330
14	C	0.654
15	O	-0.514

	x	y	z	Total
	1.689	3.325	0.673	3.790
CHELPG
AIM
ESP

	x	y	z
x	7.982	0.112	0.420
y	0.112	7.307	0.186
z	0.420	0.186	5.348

<r²>	212.292
(<r²>)^1/2	14.570

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)