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	hartrees
Energy at 0K	-53.852276
Energy at 298.15K	-53.862937
Nuclear repulsion energy	131.934081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3623	15.56
2	A	3558	3467	19.59
3	A	3080	3002	83.24
4	A	3069	2991	63.60
5	A	3047	2970	7.36
6	A	3035	2958	23.59
7	A	2998	2922	39.16
8	A	2988	2912	26.45
9	A	2976	2900	39.51
10	A	1668	1626	269.43
11	A	1633	1591	95.06
12	A	1533	1494	12.43
13	A	1523	1484	8.57
14	A	1518	1480	2.43
15	A	1496	1458	8.59
16	A	1433	1396	2.93
17	A	1399	1363	75.46
18	A	1365	1330	47.75
19	A	1319	1286	22.43
20	A	1293	1260	48.26
21	A	1254	1222	15.42
22	A	1138	1109	4.04
23	A	1121	1092	7.11
24	A	1069	1042	2.86
25	A	1052	1025	2.42
26	A	919	896	2.66
27	A	890	868	1.82
28	A	853	831	1.82
29	A	758	739	8.22
30	A	686	668	55.23
31	A	602	587	65.02
32	A	532	518	77.12
33	A	493	481	124.12
34	A	417	407	3.40
35	A	332	323	1.81
36	A	236	230	0.15
37	A	185	180	6.60
38	A	91	88	2.61
39	A	43	42	5.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.743	-0.170	0.016
H2	-2.926	-0.031	1.091
H3	-3.513	0.391	-0.530
H4	-2.881	-1.237	-0.212
C5	-1.324	0.315	-0.376
H6	-1.177	0.200	-1.460
H7	-1.209	1.383	-0.156
C8	-0.207	-0.460	0.377
H9	-0.240	-1.530	0.122
H10	-0.379	-0.381	1.462
N11	2.192	-0.794	-0.190
H12	3.127	-0.446	-0.359
H13	2.021	-1.789	-0.224
C14	1.189	0.122	0.095
O15	1.426	1.364	0.128

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0996	1.0982	1.0999	1.5493	2.1833	2.1898	2.5781	2.8500	2.7786	4.9780	5.8880	5.0370	3.9434	4.4438
H2	1.0996		1.7751	1.7765	2.1991	3.1018	2.5503	2.8443	3.2250	2.5974	5.3307	6.2381	5.4125	4.2367	4.6709
H3	1.0982	1.7751		1.7750	2.1951	2.5213	2.5362	3.5324	3.8501	3.7924	5.8362	6.6943	5.9555	4.7508	5.0767
H4	1.0999	1.7765	1.7750		2.2043	2.5547	3.1091	2.8470	2.6781	3.1296	5.0923	6.0618	4.9333	4.3022	5.0436
C5	1.5493	2.1991	2.1951	2.2043		1.1005	1.0969	1.5544	2.1965	2.1800	3.6915	4.5157	3.9547	2.5643	2.9867
H6	2.1833	3.1018	2.5213	2.5547	1.1005		1.7612	2.1798	2.5238	3.0837	3.7348	4.4890	3.9634	2.8324	3.2640
H7	2.1898	2.5503	2.5362	3.1091	1.0969	1.7612		2.1648	3.0823	2.5334	4.0381	4.7101	4.5275	2.7209	2.6504
C8	2.5781	2.8443	3.5324	2.8470	1.5544	2.1798	2.1648		1.1003	1.1010	2.4870	3.4138	2.6626	1.5382	2.4610
H9	2.8500	3.2250	3.8501	2.6781	2.1965	2.5238	3.0823	1.1003		1.7703	2.5598	3.5698	2.3022	2.1844	3.3395
H10	2.7786	2.5974	3.7924	3.1296	2.1800	3.0837	2.5334	1.1010	1.7703		3.0836	3.9513	3.2534	2.1400	2.8436
N11	4.9780	5.3307	5.8362	5.0923	3.6915	3.7348	4.0381	2.4870	2.5598	3.0836		1.0122	1.0096	1.3880	2.3122
H12	5.8880	6.2381	6.6943	6.0618	4.5157	4.4890	4.7101	3.4138	3.5698	3.9513	1.0122		1.7449	2.0698	2.5309
H13	5.0370	5.4125	5.9555	4.9333	3.9547	3.9634	4.5275	2.6626	2.3022	3.2534	1.0096	1.7449		2.1084	3.2279
C14	3.9434	4.2367	4.7508	4.3022	2.5643	2.8324	2.7209	1.5382	2.1844	2.1400	1.3880	2.0698	2.1084		1.2651
O15	4.4438	4.6709	5.0767	5.0436	2.9867	3.2640	2.6504	2.4610	3.3395	2.8436	2.3122	2.5309	3.2279	1.2651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.810	C1	C5	H7	110.532
C1	C5	C8	112.337	H2	C1	H3	107.738
H2	C1	H4	107.742	H2	C1	C5	111.104
H3	C1	H4	107.712	H3	C1	C5	110.874
H4	C1	C5	111.501	C5	C8	H9	110.499
C5	C8	H10	109.172	C5	C8	C14	112.031
H6	C5	H7	106.552	H6	C5	C8	109.191
H7	C5	C8	108.237	C8	C14	N11	116.315
C8	C14	O15	122.481	H9	C8	H10	107.071
H9	C8	C14	110.677	H10	C8	C14	107.200
N11	C14	O15	121.202	H12	N11	H13	119.318
H12	N11	C14	118.325	H13	N11	C14	122.354

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/CEP-121G

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	-0.478
2	H	0.143
3	H	0.153
4	H	0.136
5	C	-0.214
6	H	0.131
7	H	0.172
8	C	-0.403
9	H	0.118
10	H	0.163
11	N	-0.498
12	H	0.325
13	H	0.315
14	C	0.139
15	O	-0.202

	x	y	z	Total
	-0.127	-4.086	-0.304	4.100
CHELPG
AIM
ESP

	x	y	z
x	9.815	-0.345	-0.285
y	-0.345	8.728	0.124
z	-0.285	0.124	6.651

<r²>	181.389
(<r²>)^1/2	13.468

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)