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	hartrees
Energy at 0K	-287.783800
Energy at 298.15K
HF Energy	-287.783800
Nuclear repulsion energy	238.076063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3611	24.33
2	A	3526	3472	18.51
3	A	3047	3001	55.74
4	A	3044	2997	42.91
5	A	3022	2976	3.75
6	A	3006	2960	17.79
7	A	2981	2935	41.23
8	A	2970	2925	28.72
9	A	2968	2922	12.37
10	A	1706	1680	311.04
11	A	1585	1561	86.78
12	A	1480	1457	6.60
13	A	1472	1450	6.80
14	A	1465	1442	1.58
15	A	1441	1419	7.35
16	A	1385	1364	0.88
17	A	1364	1344	57.19
18	A	1333	1313	28.65
19	A	1295	1275	32.08
20	A	1248	1229	50.73
21	A	1226	1208	22.91
22	A	1111	1094	1.77
23	A	1092	1076	3.46
24	A	1036	1020	3.48
25	A	1024	1008	5.09
26	A	904	890	2.34
27	A	869	856	1.19
28	A	835	822	2.49
29	A	737	726	3.11
30	A	680	670	2.81
31	A	595	586	10.05
32	A	522	514	7.08
33	A	420	413	2.63
34	A	333	328	1.14
35	A	243	240	0.11
36	A	187	184	6.34
37	A	167	165	164.88
38	A	84	82	2.00
39	A	10i	10i	5.43

Atom	x (Å)	y (Å)	z (Å)
C1	-2.731	-0.167	0.017
H2	-2.917	-0.018	1.087
H3	-3.500	0.383	-0.536
H4	-2.865	-1.234	-0.198
C5	-1.330	0.308	-0.367
H6	-1.175	0.184	-1.447
H7	-1.217	1.377	-0.160
C8	-0.228	-0.447	0.386
H9	-0.283	-1.520	0.165
H10	-0.386	-0.337	1.467
N11	2.118	-0.826	-0.207
H12	3.065	-0.514	-0.360
H13	1.927	-1.813	-0.191
C14	1.161	0.109	0.087
O15	1.412	1.307	0.111

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0962	1.0948	1.0964	1.5288	2.1644	2.1692	2.5451	2.8012	2.7624	4.8988	5.8183	4.9451	3.9020	4.3978
H2	1.0962		1.7699	1.7693	2.1774	3.0809	2.5276	2.8114	3.1696	2.5791	5.2611	6.1742	5.3222	4.2003	4.6307
H3	1.0948	1.7699		1.7694	2.1779	2.5045	2.5176	3.4985	3.8027	3.7714	5.7558	6.6278	5.8647	4.7098	5.0390
H4	1.0964	1.7693	1.7694		2.1828	2.5348	3.0873	2.8126	2.6232	3.1178	4.9998	5.9755	4.8273	4.2532	4.9837
C5	1.5288	2.1774	2.1779	2.1828		1.0972	1.0940	1.5332	2.1732	2.1614	3.6331	4.4707	3.8911	2.5393	2.9562
H6	2.1644	3.0809	2.5045	2.5348	1.0972		1.7549	2.1569	2.5092	3.0631	3.6610	4.4322	3.8974	2.7954	3.2213
H7	2.1692	2.5276	2.5176	3.0873	1.0940	1.7549		2.1452	3.0611	2.5048	3.9973	4.6851	4.4795	2.7062	2.6437
C8	2.5451	2.8114	3.4985	2.8126	1.5332	2.1569	2.1452		1.0970	1.0981	2.4497	3.3773	2.6168	1.5257	2.4167
H9	2.8012	3.1696	3.8027	2.6232	2.1732	2.5092	3.0611	1.0970		1.7628	2.5267	3.5347	2.2578	2.1777	3.2960
H10	2.7624	2.5791	3.7714	3.1178	2.1614	3.0631	2.5048	1.0981	1.7628		3.0515	3.9087	3.2067	2.1200	2.7876
N11	4.8988	5.2611	5.7558	4.9998	3.6331	3.6610	3.9973	2.4497	2.5267	3.0515		1.0084	1.0058	1.3699	2.2688
H12	5.8183	6.1742	6.6278	5.9755	4.4707	4.4322	4.6851	3.3773	3.5347	3.9087	1.0084		1.7351	2.0527	2.5038
H13	4.9451	5.3222	5.8647	4.8273	3.8911	3.8974	4.4795	2.6168	2.2578	3.2067	1.0058	1.7351		2.0880	3.1767
C14	3.9020	4.2003	4.7098	4.2532	2.5393	2.7954	2.7062	1.5257	2.1777	2.1200	1.3699	2.0527	2.0880		1.2241
O15	4.3978	4.6307	5.0390	4.9837	2.9562	3.2213	2.6437	2.4167	3.2960	2.7876	2.2688	2.5038	3.1767	1.2241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.930	C1	C5	H7	110.493
C1	C5	C8	112.437	H2	C1	H3	107.772
H2	C1	H4	107.592	H2	C1	C5	111.016
H3	C1	H4	107.708	H3	C1	C5	111.141
H4	C1	C5	111.437	C5	C8	H9	110.324
C5	C8	H10	109.337	C5	C8	C14	112.228
H6	C5	H7	106.426	H6	C5	C8	109.039
H7	C5	C8	108.318	C8	C14	N11	115.460
C8	C14	O15	122.635	H9	C8	H10	106.845
H9	C8	C14	111.219	H10	C8	C14	106.664
N11	C14	O15	121.905	H12	N11	H13	118.950
H12	N11	C14	118.533	H13	N11	C14	122.272

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B97D3/aug-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	-0.574
2	H	0.149
3	H	0.105
4	H	0.139
5	C	-0.017
6	H	0.092
7	H	0.096
8	C	0.089
9	H	0.053
10	H	0.107
11	N	-0.142
12	H	0.042
13	H	0.008
14	C	0.654
15	O	-0.801

	x	y	z	Total
	-0.098	-3.545	-0.197	3.552
CHELPG
AIM
ESP

	x	y	z
x	11.895	-0.356	-0.333
y	-0.356	9.928	0.029
z	-0.333	0.029	8.052

<r²>	217.774
(<r²>)^1/2	14.757

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)