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	hartrees
Energy at 0K	-287.840638
Energy at 298.15K	-287.850938
Nuclear repulsion energy	237.976092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3568	26.36
2	A	3588	3446	28.37
3	A	3118	2994	50.39
4	A	3114	2990	43.56
5	A	3092	2969	8.53
6	A	3064	2943	21.88
7	A	3052	2931	29.06
8	A	3040	2919	27.22
9	A	3025	2905	11.98
10	A	1805	1733	267.73
11	A	1645	1579	106.03
12	A	1539	1478	4.78
13	A	1530	1470	6.22
14	A	1522	1462	2.14
15	A	1498	1439	5.15
16	A	1443	1386	1.18
17	A	1428	1371	59.92
18	A	1377	1322	34.04
19	A	1334	1281	29.85
20	A	1285	1234	56.02
21	A	1266	1216	9.63
22	A	1146	1101	0.93
23	A	1129	1084	3.44
24	A	1083	1040	1.54
25	A	1058	1016	2.41
26	A	932	895	2.09
27	A	896	860	1.12
28	A	852	818	3.52
29	A	757	727	6.24
30	A	674	647	8.39
31	A	617	593	18.16
32	A	519	498	6.03
33	A	425	408	1.80
34	A	342	328	2.62
35	A	250	240	0.70
36	A	201	193	229.74
37	A	187	180	9.55
38	A	92	88	1.35
39	A	40	39	4.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.739	-0.194	0.033
H2	-2.892	-0.306	1.113
H3	-3.524	0.469	-0.347
H4	-2.888	-1.180	-0.426
C5	-1.348	0.367	-0.275
H6	-1.233	0.505	-1.358
H7	-1.225	1.358	0.172
C8	-0.218	-0.533	0.237
H9	-0.252	-1.516	-0.251
H10	-0.353	-0.716	1.313
N11	2.185	-0.774	-0.169
H12	3.127	-0.410	-0.171
H13	2.059	-1.773	-0.101
C14	1.160	0.106	0.058
O15	1.344	1.314	0.116

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0973	1.0957	1.0974	1.5307	2.1657	2.1728	2.5519	2.8308	2.7573	4.9615	5.8735	5.0527	3.9100	4.3530
H2	1.0973		1.7698	1.7699	2.1833	3.0856	2.5372	2.8241	3.2094	2.5801	5.2575	6.1564	5.3053	4.2076	4.6441
H3	1.0957	1.7698		1.7695	2.1792	2.5039	2.5188	3.5035	3.8286	3.7701	5.8450	6.7112	6.0213	4.7148	4.9620
H4	1.0974	1.7699	1.7695		2.1873	2.5390	3.0927	2.8261	2.6630	3.1085	5.0950	6.0694	4.9928	4.2742	4.9414
C5	1.5307	2.1833	2.1792	2.1873		1.0978	1.0948	1.5326	2.1790	2.1646	3.7140	4.5435	4.0271	2.5432	2.8805
H6	2.1657	3.0856	2.5039	2.5390	1.0978		1.7519	2.1572	2.5056	3.0666	3.8389	4.6112	4.1968	2.8094	3.0772
H7	2.1728	2.5372	2.5188	3.0927	1.0948	1.7519		2.1432	3.0640	2.5227	4.0358	4.7100	4.5455	2.6954	2.5698
C8	2.5519	2.8241	3.5035	2.8261	1.5326	2.1572	2.1432		1.0984	1.1004	2.4482	3.3720	2.6145	1.5287	2.4211
H9	2.8308	3.2094	3.8286	2.6630	2.1790	2.5056	3.0640	1.0984		1.7599	2.5482	3.5565	2.3299	2.1726	3.2694
H10	2.7573	2.5801	3.7701	3.1085	2.1646	3.0666	2.5227	1.1004	1.7599		2.9393	3.7962	2.9893	2.1307	2.9040
N11	4.9615	5.2575	5.8450	5.0950	3.7140	3.8389	4.0358	2.4482	2.5482	2.9393		1.0107	1.0087	1.3702	2.2685
H12	5.8735	6.1564	6.7112	6.0694	4.5435	4.6112	4.7100	3.3720	3.5565	3.7962	1.0107		1.7332	2.0471	2.4964
H13	5.0527	5.3053	6.0213	4.9928	4.0271	4.1968	4.5455	2.6145	2.3299	2.9893	1.0087	1.7332		2.0894	3.1755
C14	3.9100	4.2076	4.7148	4.2742	2.5432	2.8094	2.6954	1.5287	2.1726	2.1307	1.3702	2.0471	2.0894		1.2225
O15	4.3530	4.6441	4.9620	4.9414	2.8805	3.0772	2.5698	2.4211	3.2694	2.9040	2.2685	2.4964	3.1755	1.2225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.867	C1	C5	H7	110.602
C1	C5	C8	112.825	H2	C1	H3	107.611
H2	C1	H4	107.507	H2	C1	C5	111.288
H3	C1	H4	107.575	H3	C1	C5	111.054
H4	C1	C5	111.607	C5	C8	H9	110.747
C5	C8	H10	109.497	C5	C8	C14	112.354
H6	C5	H7	106.071	H6	C5	C8	109.073
H7	C5	C8	108.161	C8	C14	N11	115.130
C8	C14	O15	122.896	H9	C8	H10	106.332
H9	C8	C14	110.516	H10	C8	C14	107.146
N11	C14	O15	121.973	H12	N11	H13	118.247
H12	N11	C14	117.801	H13	N11	C14	122.142

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	CHELPG	ESP
1	C	-0.447	-0.210	-0.312
2	H	0.141	0.049	0.077
3	H	0.148	0.047	0.072
4	H	0.138	0.038	0.065
5	C	-0.244	0.222	0.250
6	H	0.141	-0.034	-0.026
7	H	0.169	-0.025	-0.021
8	C	-0.356	-0.224	-0.285
9	H	0.134	0.053	0.072
10	H	0.164	0.052	0.075
11	N	-0.748	-0.938	-0.937
12	H	0.338	0.407	0.410
13	H	0.332	0.385	0.388
14	C	0.595	0.727	0.710
15	O	-0.505	-0.551	-0.539

	x	y	z	Total
	0.310	-3.493	0.105	3.508
CHELPG	0.311	-3.527	0.128	3.543
AIM
ESP	0.295	-3.513	0.126	3.528

	x	y	z
x	9.110	-0.363	-0.203
y	-0.363	7.881	0.102
z	-0.203	0.102	5.751

<r²>	218.180
(<r²>)^1/2	14.771

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)