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	hartrees
Energy at 0K	-287.638712
Energy at 298.15K	-287.648946
HF Energy	-287.638712
Nuclear repulsion energy	239.770365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3619	36.99
2	A	3625	3484	35.52
3	A	3120	2999	37.61
4	A	3118	2997	39.39
5	A	3093	2972	4.88
6	A	3067	2948	14.65
7	A	3058	2939	22.12
8	A	3038	2920	26.82
9	A	3028	2910	12.94
10	A	1802	1732	301.54
11	A	1618	1555	125.09
12	A	1503	1445	8.24
13	A	1493	1435	7.90
14	A	1486	1429	2.85
15	A	1458	1401	9.12
16	A	1422	1367	84.64
17	A	1408	1353	2.17
18	A	1362	1309	34.73
19	A	1322	1270	19.33
20	A	1265	1215	40.22
21	A	1248	1200	2.62
22	A	1143	1099	0.52
23	A	1118	1074	1.36
24	A	1085	1043	0.71
25	A	1063	1022	2.53
26	A	940	903	2.58
27	A	886	852	0.71
28	A	851	818	3.14
29	A	750	720	6.29
30	A	664	638	4.16
31	A	616	592	11.76
32	A	520	500	4.60
33	A	427	411	2.04
34	A	343	330	2.71
35	A	246	236	0.14
36	A	182	175	8.34
37	A	167	160	178.98
38	A	86	83	1.02
39	A	19	18	3.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.705	-0.034	0.011
H2	2.892	-1.109	0.026
H3	3.426	0.427	-0.664
H4	2.883	0.354	1.016
C5	1.269	0.259	-0.430
H6	1.103	1.336	-0.457
H7	1.114	-0.128	-1.439
C8	0.235	-0.392	0.507
H9	0.395	0.005	1.516
H10	0.395	-1.467	0.535
N11	-1.578	1.173	-0.017
H12	-2.559	1.198	-0.272
H13	-1.438	1.710	0.833
C14	-1.178	-0.160	0.082
O15	-1.919	-1.071	-0.250

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0911	1.0905	1.0914	1.5302	2.1592	2.1550	2.5441	2.7572	2.7686	4.4499	5.4133	4.5700	3.8851	4.7462
H2	1.0911		1.7666	1.7669	2.1711	3.0678	2.5040	2.7938	3.1146	2.5740	5.0192	5.9265	5.2301	4.1793	4.8195
H3	1.0905	1.7666		1.7664	2.1757	2.5026	2.5013	3.4961	3.7575	3.7705	5.1006	6.0468	5.2487	4.7005	5.5669
H4	1.0914	1.7669	1.7664		2.1686	2.5102	3.0639	2.7977	2.5621	3.1213	4.6519	5.6553	4.5328	4.1983	5.1669
C5	1.5302	2.1711	2.1757	2.1686		1.0897	1.0918	1.5400	2.1488	2.1629	3.0189	3.9447	3.3215	2.5350	3.4600
H6	2.1592	3.0678	2.5026	2.5102	1.0897		1.7626	2.1607	2.4836	3.0571	2.7224	3.6692	2.8750	2.7807	3.8697
H7	2.1550	2.5040	2.5013	3.0639	1.0918	1.7626		2.1510	3.0441	2.4912	3.3104	4.0751	3.8799	2.7502	3.3914
C8	2.5441	2.7938	3.4961	2.7977	1.5400	2.1607	2.1510		1.0963	1.0877	2.4516	3.3077	2.7066	1.4934	2.3825
H9	2.7572	3.1146	3.7575	2.5621	2.1488	2.4836	3.0441	1.0963		1.7696	2.7580	3.6529	2.5950	2.1346	3.1037
H10	2.7686	2.5740	3.7705	3.1213	2.1629	3.0571	2.4912	1.0877	1.7696		3.3415	4.0594	3.6805	2.0941	2.4752
N11	4.4499	5.0192	5.1006	4.6519	3.0189	2.7224	3.3104	2.4516	2.7580	3.3415		1.0132	1.0158	1.3953	2.2816
H12	5.4133	5.9265	6.0468	5.6553	3.9447	3.6692	4.0751	3.3077	3.6529	4.0594	1.0132		1.6548	1.9694	2.3582
H13	4.5700	5.2301	5.2487	4.5328	3.3215	2.8750	3.8799	2.7066	2.5950	3.6805	1.0158	1.6548		2.0325	3.0235
C14	3.8851	4.1793	4.7005	4.1983	2.5350	2.7807	2.7502	1.4934	2.1346	2.0941	1.3953	1.9694	2.0325		1.2208
O15	4.7462	4.8195	5.5669	5.1669	3.4600	3.8697	3.3914	2.3825	3.1037	2.4752	2.2816	2.3582	3.0235	1.2208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.870	C1	C5	H7	109.407
C1	C5	C8	111.920	H2	C1	H3	108.154
H2	C1	H4	108.107	H2	C1	C5	110.723
H3	C1	H4	108.112	H3	C1	C5	111.131
H4	C1	C5	110.506	C5	C8	H9	108.012
C5	C8	H10	109.603	C5	C8	C14	113.375
H6	C5	H7	107.802	H6	C5	C8	109.311
H7	C5	C8	108.430	C8	C14	N11	116.102
C8	C14	O15	122.440	H9	C8	H10	108.241
H9	C8	C14	110.088	H10	C8	C14	107.414
N11	C14	O15	121.273	H12	N11	H13	109.283
H12	N11	C14	108.672	H13	N11	C14	113.992

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.300
2	H	0.090
3	H	0.104
4	H	0.087
5	C	-0.159
6	H	0.095
7	H	0.112
8	C	-0.203
9	H	0.085
10	H	0.110
11	N	-0.224
12	H	0.158
13	H	0.157
14	C	0.223
15	O	-0.333

	x	y	z	Total
	-0.273	3.563	-0.099	3.575
CHELPG
AIM
ESP

	x	y	z
x	10.435	-0.323	0.148
y	-0.323	8.825	-0.018
z	0.148	-0.018	6.815

<r²>	215.735
(<r²>)^1/2	14.688

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)