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	hartrees
Energy at 0K	-286.109356
Energy at 298.15K	-286.120038
Nuclear repulsion energy	240.222618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3979	3598	34.76
2	A	3848	3480	40.91
3	A	3257	2945	82.90
4	A	3237	2928	75.78
5	A	3215	2908	31.08
6	A	3208	2901	8.57
7	A	3200	2894	23.31
8	A	3174	2870	44.77
9	A	3168	2865	22.26
10	A	1959	1772	407.79
11	A	1810	1637	123.74
12	A	1641	1484	6.25
13	A	1633	1477	7.02
14	A	1623	1468	2.53
15	A	1605	1451	7.19
16	A	1571	1420	63.17
17	A	1551	1403	7.75
18	A	1476	1335	56.23
19	A	1450	1312	5.84
20	A	1374	1243	107.15
21	A	1371	1240	5.97
22	A	1237	1118	2.75
23	A	1227	1109	1.81
24	A	1175	1063	6.47
25	A	1116	1010	2.27
26	A	994	899	2.94
27	A	966	874	2.84
28	A	913	826	1.14
29	A	810	732	8.05
30	A	682	617	11.09
31	A	670	606	26.53
32	A	540	489	6.33
33	A	464	420	2.48
34	A	367	332	4.09
35	A	263	238	0.33
36	A	240	217	283.84
37	A	195	176	9.72
38	A	107	97	0.92
39	A	31	28	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.725	-0.240	0.010
H2	-2.860	-0.720	0.976
H3	-3.528	0.478	-0.112
H4	-2.848	-1.002	-0.754
C5	-1.362	0.441	-0.089
H6	-1.268	0.942	-1.047
H7	-1.277	1.217	0.663
C8	-0.211	-0.545	0.076
H9	-0.261	-1.322	-0.682
H10	-0.287	-1.055	1.035
N11	2.199	-0.761	-0.084
H12	3.117	-0.395	0.006
H13	2.074	-1.735	0.042
C14	1.158	0.109	0.016
O15	1.322	1.290	0.047

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0865	1.0847	1.0865	1.5266	2.1530	2.1548	2.5329	2.7785	2.7669	4.9518	5.8432	5.0258	3.8987	4.3267
H2	1.0865		1.7507	1.7530	2.1741	3.0638	2.5209	2.8034	3.1414	2.5956	5.1691	6.0639	5.1232	4.2140	4.7326
H3	1.0847	1.7507		1.7508	2.1668	2.4892	2.4933	3.4767	3.7738	3.7646	5.8597	6.7032	6.0253	4.7031	4.9209
H4	1.0865	1.7530	1.7508		2.1754	2.5216	3.0655	2.8019	2.6074	3.1244	5.0965	6.0430	5.0390	4.2281	4.8254
C5	1.5266	2.1741	2.1668	2.1754		1.0849	1.0833	1.5248	2.1621	2.1583	3.7583	4.5571	4.0690	2.5444	2.8187
H6	2.1530	3.0638	2.4892	2.5216	1.0849		1.7315	2.1427	2.5052	3.0474	3.9811	4.7037	4.4183	2.7773	2.8338
H7	2.1548	2.5209	2.4933	3.0655	1.0833	1.7315		2.1407	3.0474	2.5054	4.0677	4.7255	4.5077	2.7520	2.6720
C8	2.5329	2.8034	3.4767	2.8019	1.5248	2.1427	2.1407		1.0873	1.0890	2.4247	3.3317	2.5761	1.5188	2.3915
H9	2.7785	3.1414	3.7738	2.6074	2.1621	2.5052	3.0474	1.0873		1.7385	2.5932	3.5695	2.4791	2.1337	3.1408
H10	2.7669	2.5956	3.7646	3.1244	2.1583	3.0474	2.5054	1.0890	1.7385		2.7422	3.6168	2.6501	2.1174	3.0111
N11	4.9518	5.1691	5.8597	5.0965	3.7583	3.9811	4.0677	2.4247	2.5932	2.7422		0.9919	0.9899	1.3599	2.2341
H12	5.8432	6.0639	6.7032	6.0430	4.5571	4.7037	4.7255	3.3317	3.5695	3.6168	0.9919		1.6978	2.0222	2.4620
H13	5.0258	5.1232	6.0253	5.0390	4.0690	4.4183	4.5077	2.5761	2.4791	2.6501	0.9899	1.6978		2.0587	3.1166
C14	3.8987	4.2140	4.7031	4.2281	2.5444	2.7773	2.7520	1.5188	2.1337	2.1174	1.3599	2.0222	2.0587		1.1926
O15	4.3267	4.7326	4.9209	4.8254	2.8187	2.8338	2.6720	2.3915	3.1408	3.0111	2.2341	2.4620	3.1166	1.1926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.910	C1	C5	H7	110.151
C1	C5	C8	112.217	H2	C1	H3	107.474
H2	C1	H4	107.551	H2	C1	C5	111.498
H3	C1	H4	107.485	H3	C1	C5	111.019
H4	C1	C5	111.604	C5	C8	H9	110.614
C5	C8	H10	110.212	C5	C8	C14	113.440
H6	C5	H7	105.991	H6	C5	C8	109.219
H7	C5	C8	109.156	C8	C14	N11	114.654
C8	C14	O15	123.330	H9	C8	H10	106.039
H9	C8	C14	108.789	H10	C8	C14	107.433
N11	C14	O15	122.015	H12	N11	H13	117.890
H12	N11	C14	117.749	H13	N11	C14	121.557

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.615	-0.204	-0.335
2	H	0.202	0.039	0.075
3	H	0.216	0.041	0.073
4	H	0.201	0.031	0.067
5	C	-0.396	0.310	0.347
6	H	0.217	-0.055	-0.046
7	H	0.227	-0.054	-0.045
8	C	-0.546	-0.262	-0.377
9	H	0.225	0.065	0.102
10	H	0.229	0.046	0.081
11	N	-0.902	-1.102	-1.116
12	H	0.378	0.454	0.461
13	H	0.374	0.421	0.428
14	C	0.667	0.929	0.938
15	O	-0.477	-0.660	-0.653

	x	y	z	Total
	0.095	-3.731	0.364	3.750
CHELPG
AIM
ESP	0.074	-3.752	0.396	3.773

	x	y	z
x	8.434	-0.209	-0.031
y	-0.209	7.760	0.006
z	-0.031	0.006	5.896

<r²>	216.838
(<r²>)^1/2	14.725

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)