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	hartrees
Energy at 0K	-287.546687
Energy at 298.15K	-287.556898
Nuclear repulsion energy	237.510676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3602	15.26
2	A	3506	3469	12.46
3	A	3038	3006	50.30
4	A	3036	3004	51.40
5	A	3012	2981	4.44
6	A	2984	2953	24.13
7	A	2972	2941	31.33
8	A	2960	2929	30.82
9	A	2945	2914	15.69
10	A	1735	1717	267.04
11	A	1599	1583	101.75
12	A	1476	1461	9.30
13	A	1470	1455	9.94
14	A	1460	1445	3.32
15	A	1428	1413	8.65
16	A	1379	1364	2.24
17	A	1368	1354	70.46
18	A	1326	1312	23.84
19	A	1291	1277	40.98
20	A	1236	1223	27.10
21	A	1219	1207	7.79
22	A	1110	1098	1.32
23	A	1088	1077	2.27
24	A	1054	1043	0.55
25	A	1033	1023	2.71
26	A	911	902	2.78
27	A	864	855	0.89
28	A	824	815	4.91
29	A	732	724	6.13
30	A	662	656	5.17
31	A	601	595	13.31
32	A	508	502	7.32
33	A	412	408	2.15
34	A	334	331	2.13
35	A	244	242	1.09
36	A	205	203	211.05
37	A	183	181	8.32
38	A	91	90	1.64
39	A	45	45	4.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.738	-0.188	0.047
H2	-2.881	-0.285	1.136
H3	-3.531	0.476	-0.331
H4	-2.905	-1.185	-0.395
C5	-1.350	0.357	-0.287
H6	-1.247	0.487	-1.379
H7	-1.209	1.360	0.146
C8	-0.218	-0.541	0.219
H9	-0.249	-1.527	-0.278
H10	-0.358	-0.738	1.299
N11	2.193	-0.771	-0.151
H12	3.139	-0.403	-0.170
H13	2.065	-1.776	-0.127
C14	1.160	0.108	0.057
O15	1.337	1.321	0.118

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1027	1.1010	1.1029	1.5292	2.1709	2.1784	2.5510	2.8449	2.7446	4.9695	5.8849	5.0623	3.9098	4.3468
H2	1.1027		1.7759	1.7767	2.1873	3.0968	2.5456	2.8286	3.2357	2.5681	5.2572	6.1607	5.3185	4.2010	4.6269
H3	1.1010	1.7759		1.7757	2.1850	2.5127	2.5299	3.5091	3.8449	3.7675	5.8608	6.7291	6.0358	4.7214	4.9616
H4	1.1029	1.7767	1.7757		2.1930	2.5514	3.1055	2.8308	2.6802	3.0911	5.1205	6.0982	5.0126	4.2897	4.9538
C5	1.5292	2.1873	2.1850	2.1930		1.1039	1.1012	1.5312	2.1824	2.1674	3.7204	4.5536	4.0298	2.5455	2.8832
H6	2.1709	3.0968	2.5127	2.5514	1.1039		1.7578	2.1606	2.5027	3.0756	3.8631	4.6356	4.2024	2.8287	3.1013
H7	2.1784	2.5456	2.5299	3.1055	1.1012	1.7578		2.1450	3.0719	2.5401	4.0253	4.7020	4.5421	2.6810	2.5469
C8	2.5510	2.8286	3.5091	2.8308	1.5312	2.1606	2.1450		1.1049	1.1069	2.4496	3.3815	2.6186	1.5315	2.4278
H9	2.8449	3.2357	3.8449	2.6802	2.1824	2.5027	3.0719	1.1049		1.7669	2.5598	3.5714	2.3330	2.1850	3.2844
H10	2.7446	2.5681	3.7675	3.0911	2.1674	3.0756	2.5401	1.1069	1.7669		2.9347	3.8075	2.9976	2.1359	2.9166
N11	4.9695	5.2572	5.8608	5.1205	3.7204	3.8631	4.0253	2.4496	2.5598	2.9347		1.0151	1.0133	1.3723	2.2761
H12	5.8849	6.1607	6.7291	6.0982	4.5536	4.6356	4.7020	3.3815	3.5714	3.8075	1.0151		1.7435	2.0559	2.5095
H13	5.0623	5.3185	6.0358	5.0126	4.0298	4.2024	4.5421	2.6186	2.3330	2.9976	1.0133	1.7435		2.0985	3.1907
C14	3.9098	4.2010	4.7214	4.2897	2.5455	2.8287	2.6810	1.5315	2.1850	2.1359	1.3723	2.0559	2.0985		1.2271
O15	4.3468	4.6269	4.9616	4.9538	2.8832	3.1013	2.5469	2.4278	3.2844	2.9166	2.2761	2.5095	3.1907	1.2271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.019	C1	C5	H7	110.772
C1	C5	C8	112.936	H2	C1	H3	107.390
H2	C1	H4	107.324	H2	C1	C5	111.389
H3	C1	H4	107.360	H3	C1	C5	111.307
H4	C1	C5	111.833	C5	C8	H9	110.725
C5	C8	H10	109.443	C5	C8	C14	112.435
H6	C5	H7	105.715	H6	C5	C8	109.083
H7	C5	C8	108.037	C8	C14	N11	114.929
C8	C14	O15	122.929	H9	C8	H10	106.045
H9	C8	C14	110.909	H10	C8	C14	107.004
N11	C14	O15	122.141	H12	N11	H13	118.533
H12	N11	C14	118.118	H13	N11	C14	122.486

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBE/6-311G*

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	-0.640
2	H	0.212
3	H	0.221
4	H	0.208
5	C	-0.426
6	H	0.216
7	H	0.236
8	C	-0.544
9	H	0.210
10	H	0.237
11	N	-0.759
12	H	0.343
13	H	0.344
14	C	0.478
15	O	-0.336

	x	y	z	Total
	0.472	-3.463	-0.034	3.495
CHELPG
AIM
ESP

	x	y	z
x	10.371	-0.432	-0.219
y	-0.432	8.650	0.048
z	-0.219	0.048	6.456

<r²>	219.052
(<r²>)^1/2	14.800

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)