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	hartrees
Energy at 0K	-287.857053
Energy at 298.15K	-287.867367
Nuclear repulsion energy	237.846337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3586	27.65
2	A	3558	3451	25.57
3	A	3101	3007	44.25
4	A	3099	3006	49.76
5	A	3074	2982	3.47
6	A	3049	2957	16.92
7	A	3041	2950	16.20
8	A	3020	2930	31.89
9	A	3005	2915	16.90
10	A	1793	1739	265.31
11	A	1592	1544	108.58
12	A	1482	1438	4.81
13	A	1470	1426	5.86
14	A	1463	1419	2.69
15	A	1441	1398	3.87
16	A	1408	1365	68.19
17	A	1401	1359	8.60
18	A	1349	1308	35.52
19	A	1316	1276	5.18
20	A	1251	1214	57.93
21	A	1238	1201	0.89
22	A	1136	1101	0.52
23	A	1104	1071	0.78
24	A	1081	1049	0.32
25	A	1052	1021	3.58
26	A	933	905	1.87
27	A	885	859	0.56
28	A	841	815	3.38
29	A	753	730	6.57
30	A	633	614	6.79
31	A	620	601	15.65
32	A	501	486	7.45
33	A	432	419	1.48
34	A	344	333	2.89
35	A	249	241	1.82
36	A	235	228	183.11
37	A	182	176	8.87
38	A	99	96	0.28
39	A	22	21	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.738	-0.232	0.021
H2	2.878	-1.020	-0.740
H3	3.549	0.502	-0.110
H4	2.873	-0.702	1.010
C5	1.366	0.431	-0.102
H6	1.254	1.232	0.645
H7	1.269	0.926	-1.083
C8	0.214	-0.560	0.069
H9	0.300	-1.080	1.042
H10	0.259	-1.353	-0.700
N11	-2.217	-0.765	-0.087
H12	-3.148	-0.380	0.024
H13	-2.095	-1.758	0.062
C14	-1.161	0.105	0.019
O15	-1.320	1.315	0.053

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1038	1.1017	1.1039	1.5293	2.1763	2.1723	2.5461	2.7764	2.8144	4.9852	5.8886	5.0687	3.9140	4.3437
H2	1.1038		1.7786	1.7784	2.1907	3.1029	2.5489	2.8222	3.1349	2.6404	5.1434	6.1086	5.0913	4.2612	4.8694
H3	1.1017	1.7786		1.7788	2.1847	2.5237	2.5149	3.5048	3.7931	3.8225	5.9039	6.7566	6.0823	4.7285	4.9394
H4	1.1039	1.7784	1.7788		2.1892	2.5485	3.0994	2.8242	2.6004	3.1902	5.2072	6.1098	5.1664	4.2316	4.7506
C5	1.5293	2.1907	2.1847	2.1892		1.1017	1.1032	1.5285	2.1740	2.1820	3.7769	4.5878	4.0979	2.5503	2.8321
H6	2.1763	3.1029	2.5237	2.5485	1.1017		1.7552	2.1509	2.5324	3.0793	4.0714	4.7294	4.5278	2.7380	2.6432
H7	2.1723	2.5489	2.5149	3.0994	1.1032	1.7552		2.1559	3.0790	2.5220	4.0005	4.7374	4.4535	2.7914	2.8541
C8	2.5461	2.8222	3.5048	2.8242	1.5285	2.1509	2.1559		1.1072	1.1053	2.4446	3.3674	2.6014	1.5281	2.4228
H9	2.7764	3.1349	3.7931	2.6004	2.1740	2.5324	3.0790	1.1072		1.7642	2.7770	3.6632	2.6754	2.1418	3.0561
H10	2.8144	2.6404	3.8225	3.1902	2.1820	3.0793	2.5220	1.1053	1.7642		2.6179	3.6171	2.5074	2.1586	3.1907
N11	4.9852	5.1434	5.9039	5.2072	3.7769	4.0714	4.0005	2.4446	2.7770	2.6179		1.0140	1.0120	1.3726	2.2697
H12	5.8886	6.1086	6.7566	6.1098	4.5878	4.7294	4.7374	3.3674	3.6632	3.6171	1.0140		1.7357	2.0456	2.4930
H13	5.0687	5.0913	6.0823	5.1664	4.0979	4.5278	4.4535	2.6014	2.6754	2.5074	1.0120	1.7357		2.0850	3.1698
C14	3.9140	4.2612	4.7285	4.2316	2.5503	2.7380	2.7914	1.5281	2.1418	2.1586	1.3726	2.0456	2.0850		1.2209
O15	4.3437	4.8694	4.9394	4.7506	2.8321	2.6432	2.8541	2.4228	3.0561	3.1907	2.2697	2.4930	3.1698	1.2209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.570	C1	C5	H7	110.168
C1	C5	C8	112.748	H2	C1	H3	107.501
H2	C1	H4	107.324	H2	C1	C5	111.583
H3	C1	H4	107.516	H3	C1	C5	111.237
H4	C1	C5	111.460	C5	C8	H9	110.116
C5	C8	H10	110.861	C5	C8	C14	113.094
H6	C5	H7	105.506	H6	C5	C8	108.632
H7	C5	C8	108.941	C8	C14	N11	114.762
C8	C14	O15	123.214	H9	C8	H10	105.759
H9	C8	C14	107.650	H10	C8	C14	109.052
N11	C14	O15	122.018	H12	N11	H13	117.899
H12	N11	C14	117.204	H13	N11	C14	121.206

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/cc-pVDZ

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	-0.009
2	H	0.014
3	H	0.016
4	H	0.014
5	C	-0.025
6	H	0.024
7	H	0.016
8	C	-0.034
9	H	0.030
10	H	0.020
11	N	-0.080
12	H	0.096
13	H	0.087
14	C	0.089
15	O	-0.258

	x	y	z	Total
	-0.401	-3.380	0.326	3.419
CHELPG
AIM
ESP

	x	y	z
x	9.680	0.351	0.046
y	0.351	8.295	0.001
z	0.046	0.001	6.055

<r²>	219.081
(<r²>)^1/2	14.801

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)