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	hartrees
Energy at 0K	-286.384129
Energy at 298.15K	-286.394532
Nuclear repulsion energy	240.444032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3577	29.19
2	A	3501	3444	25.03
3	A	3048	2998	25.61
4	A	3036	2987	38.29
5	A	3013	2964	0.71
6	A	2983	2934	16.47
7	A	2974	2925	24.65
8	A	2959	2910	22.36
9	A	2940	2892	12.74
10	A	1785	1756	267.78
11	A	1578	1552	160.70
12	A	1454	1430	14.89
13	A	1445	1422	14.47
14	A	1436	1412	6.03
15	A	1403	1380	29.98
16	A	1391	1369	71.00
17	A	1363	1341	7.13
18	A	1327	1305	20.00
19	A	1281	1260	21.37
20	A	1224	1204	4.26
21	A	1204	1185	0.99
22	A	1123	1105	1.65
23	A	1088	1070	2.99
24	A	1077	1059	1.01
25	A	1047	1030	1.53
26	A	927	912	3.81
27	A	863	849	1.70
28	A	837	823	5.09
29	A	732	720	10.45
30	A	669	658	6.79
31	A	606	596	11.72
32	A	512	504	8.88
33	A	418	411	3.07
34	A	344	338	2.77
35	A	295	290	218.58
36	A	249	244	0.40
37	A	186	182	8.26
38	A	94	93	1.32
39	A	57	56	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	-2.690	-0.187	0.065
H2	-2.801	-0.340	1.152
H3	-3.493	0.495	-0.254
H4	-2.874	-1.161	-0.420
C5	-1.326	0.357	-0.272
H6	-1.242	0.545	-1.358
H7	-1.152	1.336	0.205
C8	-0.212	-0.561	0.159
H9	-0.235	-1.512	-0.406
H10	-0.355	-0.840	1.222
N11	2.183	-0.741	-0.110
H12	3.119	-0.345	-0.131
H13	2.067	-1.749	-0.149
C14	1.137	0.104	0.048
O15	1.279	1.311	0.114

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1035	1.1010	1.1036	1.5062	2.1575	2.1691	2.5079	2.8293	2.6863	4.9067	5.8144	5.0113	3.8377	4.2421
H2	1.1035		1.7757	1.7750	2.1658	3.0843	2.5356	2.7822	3.2230	2.4976	5.1565	6.0579	5.2325	4.1139	4.5223
H3	1.1010	1.7757		1.7752	2.1717	2.5076	2.5303	3.4721	3.8301	3.7161	5.8106	6.6668	5.9970	4.6566	4.8554
H4	1.1036	1.7750	1.7752		2.1731	2.5403	3.0973	2.7902	2.6631	3.0244	5.0838	6.0558	4.9839	4.2319	4.8626
C5	1.5062	2.1658	2.1717	2.1731		1.1047	1.1032	1.5069	2.1684	2.1467	3.6799	4.5026	3.9953	2.4967	2.8009
H6	2.1575	3.0843	2.5076	2.5403	1.1047		1.7534	2.1415	2.4806	3.0595	3.8651	4.6172	4.2040	2.7985	3.0178
H7	2.1691	2.5356	2.5303	3.0973	1.1032	1.7534		2.1179	3.0539	2.5309	3.9407	4.6021	4.4723	2.6040	2.4322
C8	2.5079	2.7822	3.4721	2.7902	1.5069	2.1415	2.1179		1.1063	1.1085	2.4159	3.3504	2.5881	1.5076	2.3935
H9	2.8293	3.2230	3.8301	2.6631	2.1684	2.4806	3.0539	1.1063		1.7655	2.5545	3.5617	2.3282	2.1676	3.2453
H10	2.6863	2.4976	3.7161	3.0244	2.1467	3.0595	2.5309	1.1085	1.7655		2.8677	3.7613	2.9282	2.1201	2.9198
N11	4.9067	5.1565	5.8106	5.0838	3.6799	3.8651	3.9407	2.4159	2.5545	2.8677		1.0170	1.0150	1.3533	2.2533
H12	5.8144	6.0579	6.6668	6.0558	4.5026	4.6172	4.6021	3.3504	3.5617	3.7613	1.0170		1.7539	2.0404	2.4881
H13	5.0113	5.2325	5.9970	4.9839	3.9953	4.2040	4.4723	2.5881	2.3282	2.9282	1.0150	1.7539		2.0821	3.1706
C14	3.8377	4.1139	4.6566	4.2319	2.4967	2.7985	2.6040	1.5076	2.1676	2.1201	1.3533	2.0404	2.0821		1.2175
O15	4.2421	4.5223	4.8554	4.8626	2.8009	3.0178	2.4322	2.3935	3.2453	2.9198	2.2533	2.4881	3.1706	1.2175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.500	C1	C5	H7	111.524
C1	C5	C8	112.679	H2	C1	H3	107.315
H2	C1	H4	107.068	H2	C1	C5	111.234
H3	C1	H4	107.265	H3	C1	C5	111.870
H4	C1	C5	111.820	C5	C8	H9	111.232
C5	C8	H10	109.389	C5	C8	C14	111.831
H6	C5	H7	105.150	H6	C5	C8	109.199
H7	C5	C8	107.464	C8	C14	N11	115.117
C8	C14	O15	122.522	H9	C8	H10	105.717
H9	C8	C14	111.112	H10	C8	C14	107.285
N11	C14	O15	122.354	H12	N11	H13	119.333
H12	N11	C14	118.119	H13	N11	C14	122.438

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: LSDA/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	-0.716
2	H	0.237
3	H	0.249
4	H	0.234
5	C	-0.490
6	H	0.246
7	H	0.266
8	C	-0.620
9	H	0.239
10	H	0.267
11	N	-0.793
12	H	0.365
13	H	0.365
14	C	0.473
15	O	-0.321

	x	y	z	Total
	0.629	-3.551	-0.158	3.610
CHELPG
AIM
ESP

	x	y	z
x	10.227	-0.424	-0.178
y	-0.424	8.616	0.036
z	-0.178	0.036	6.458

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)