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	hartrees
Energy at 0K	-286.083360
Energy at 298.15K	-286.094007
Nuclear repulsion energy	240.277799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3975	3599	48.21
2	A	3837	3475	51.11
3	A	3246	2939	68.21
4	A	3234	2928	53.81
5	A	3210	2907	13.05
6	A	3197	2895	14.91
7	A	3190	2888	14.61
8	A	3161	2862	38.40
9	A	3155	2857	16.58
10	A	1965	1780	359.74
11	A	1770	1603	123.27
12	A	1627	1473	4.13
13	A	1617	1464	4.98
14	A	1608	1456	2.24
15	A	1589	1439	4.63
16	A	1556	1409	61.55
17	A	1538	1392	7.65
18	A	1467	1328	53.24
19	A	1434	1298	0.58
20	A	1362	1233	111.86
21	A	1358	1230	0.70
22	A	1228	1112	1.53
23	A	1218	1102	1.96
24	A	1166	1056	5.17
25	A	1111	1006	2.34
26	A	989	895	2.41
27	A	959	869	2.69
28	A	906	820	1.12
29	A	807	731	7.97
30	A	673	609	19.66
31	A	668	605	14.12
32	A	536	485	4.96
33	A	464	420	2.43
34	A	366	332	3.87
35	A	262	237	0.00
36	A	226	205	233.76
37	A	193	175	9.40
38	A	106	96	0.80
39	A	34	31	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	-2.726	-0.241	0.004
H2	-2.856	-0.810	0.921
H3	-3.527	0.489	-0.047
H4	-2.850	-0.928	-0.830
C5	-1.362	0.445	-0.037
H6	-1.268	1.031	-0.945
H7	-1.272	1.146	0.785
C8	-0.210	-0.552	0.033
H9	-0.264	-1.261	-0.792
H10	-0.275	-1.145	0.945
N11	2.205	-0.756	-0.054
H12	3.118	-0.381	0.045
H13	2.079	-1.728	0.081
C14	1.158	0.109	0.006
O15	1.314	1.290	0.023

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0873	1.0855	1.0872	1.5274	2.1553	2.1563	2.5357	2.7815	2.7765	4.9576	5.8454	5.0305	3.9000	4.3208
H2	1.0873		1.7544	1.7554	2.1736	3.0651	2.5209	2.8031	3.1395	2.6024	5.1536	6.0524	5.0892	4.2183	4.7547
H3	1.0855	1.7544		1.7544	2.1661	2.4908	2.4924	3.4783	3.7775	3.7726	5.8656	6.7024	6.0305	4.7015	4.9081
H4	1.0872	1.7554	1.7544		2.1740	2.5205	3.0659	2.8029	2.6081	3.1349	5.1166	6.0562	5.0762	4.2237	4.7945
C5	1.5274	2.1736	2.1661	2.1740		1.0852	1.0845	1.5253	2.1645	2.1614	3.7630	4.5556	4.0713	2.5428	2.8072
H6	2.1553	3.0651	2.4908	2.5205	1.0852		1.7338	2.1412	2.5076	3.0485	4.0059	4.7128	4.4580	2.7648	2.7701
H7	2.1563	2.5209	2.4924	3.0659	1.0845	1.7338		2.1403	3.0494	2.5040	4.0508	4.7062	4.4709	2.7550	2.7001
C8	2.5357	2.8031	3.4783	2.8029	1.5253	2.1412	2.1403		1.0884	1.0895	2.4243	3.3317	2.5736	1.5196	2.3911
H9	2.7815	3.1395	3.7775	2.6081	2.1645	2.5076	3.0494	1.0884		1.7402	2.6251	3.5928	2.5434	2.1295	3.1083
H10	2.7765	2.6024	3.7726	3.1349	2.1614	3.0485	2.5040	1.0895	1.7402		2.7012	3.5920	2.5743	2.1228	3.0503
N11	4.9576	5.1536	5.8656	5.1166	3.7630	4.0059	4.0508	2.4243	2.6251	2.7012		0.9921	0.9899	1.3585	2.2324
H12	5.8454	6.0524	6.7024	6.0562	4.5556	4.7128	4.7062	3.3317	3.5928	3.5920	0.9921		1.7017	2.0199	2.4583
H13	5.0305	5.0892	6.0305	5.0762	4.0713	4.4580	4.4709	2.5736	2.5434	2.5743	0.9899	1.7017		2.0562	3.1142
C14	3.9000	4.2183	4.7015	4.2237	2.5428	2.7648	2.7550	1.5196	2.1295	2.1228	1.3585	2.0199	2.0562		1.1917
O15	4.3208	4.7547	4.9081	4.7945	2.8072	2.7701	2.7001	2.3911	3.1083	3.0503	2.2324	2.4583	3.1142	1.1917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.018	C1	C5	H7	110.132
C1	C5	C8	112.329	H2	C1	H3	107.700
H2	C1	H4	107.655	H2	C1	C5	111.353
H3	C1	H4	107.704	H3	C1	C5	110.862
H4	C1	C5	111.390	C5	C8	H9	110.705
C5	C8	H10	110.392	C5	C8	C14	113.257
H6	C5	H7	106.084	H6	C5	C8	109.056
H7	C5	C8	109.019	C8	C14	N11	114.661
C8	C14	O15	123.291	H9	C8	H10	106.077
H9	C8	C14	108.341	H10	C8	C14	107.767
N11	C14	O15	122.044	H12	N11	H13	118.316
H12	N11	C14	117.631	H13	N11	C14	121.434

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HF/6-31G(2df,p)

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	-0.416
2	H	0.127
3	H	0.139
4	H	0.128
5	C	-0.214
6	H	0.140
7	H	0.144
8	C	-0.355
9	H	0.144
10	H	0.143
11	N	-0.651
12	H	0.302
13	H	0.298
14	C	0.551
15	O	-0.479

	x	y	z	Total
	0.104	-3.599	0.353	3.618
CHELPG
AIM
ESP

	x	y	z
x	8.599	-0.219	-0.009
y	-0.219	7.661	-0.001
z	-0.009	-0.001	5.892

<r²>	216.397
(<r²>)^1/2	14.710

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)