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	hartrees
Energy at 0K	-284.053735
Energy at 298.15K	-284.063726
Nuclear repulsion energy	233.752415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3393	0.48
2	A	3631	3206	5.34
3	A	3509	3098	1.49
4	A	3509	3098	2.29
5	A	3480	3073	0.69
6	A	3456	3051	0.34
7	A	3376	2981	1.94
8	A	3349	2957	2.50
9	A	3335	2945	2.38
10	A	1911	1687	67.17
11	A	1759	1553	17.21
12	A	1695	1497	3.28
13	A	1687	1490	4.24
14	A	1669	1474	2.63
15	A	1651	1458	1.67
16	A	1579	1394	0.58
17	A	1524	1346	10.46
18	A	1427	1260	15.49
19	A	1418	1253	6.39
20	A	1354	1196	0.92
21	A	1316	1162	96.00
22	A	1227	1084	4.32
23	A	1185	1046	2.77
24	A	1155	1020	0.02
25	A	1138	1005	6.52
26	A	1003	885	3.41
27	A	947	836	0.48
28	A	891	786	3.06
29	A	794	701	12.06
30	A	625	552	107.65
31	A	571	504	28.24
32	A	518	457	113.38
33	A	435	384	14.78
34	A	380	336	37.70
35	A	336	297	4.24
36	A	237	209	0.02
37	A	158	139	3.35
38	A	83	73	0.29
39	A	25	22	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.770	-0.239	0.009
H2	-2.891	-0.808	0.940
H3	-3.570	0.511	-0.042
H4	-2.895	-0.932	-0.834
C5	-1.385	0.442	-0.042
H6	-1.292	1.026	-0.970
H7	-1.288	1.151	0.795
C8	-0.227	-0.579	0.028
H9	-0.277	-1.275	-0.825
H10	-0.312	-1.183	0.947
N11	2.251	-0.818	-0.121
H12	3.170	-0.424	0.182
H13	2.074	-1.735	0.345
C14	1.167	0.128	0.015
O15	1.352	1.361	0.031

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0982	1.0980	1.0982	1.5441	2.1779	2.1791	2.5655	2.8255	2.7952	5.0561	5.9455	5.0814	3.9545	4.4220
H2	1.0982		1.7793	1.7790	2.1897	3.0936	2.5360	2.8253	3.1888	2.6065	5.2509	6.1207	5.0865	4.2667	4.8516
H3	1.0980	1.7793		1.7792	2.1860	2.5130	2.5138	3.5169	3.8273	3.8031	5.9716	6.8084	6.0875	4.7533	4.9957
H4	1.0982	1.7790	1.7792		2.1896	2.5339	3.0944	2.8255	2.6402	3.1475	5.1963	6.1703	5.1700	4.2830	4.9034
C5	1.5441	2.1897	2.1860	2.1896		1.1007	1.1009	1.5457	2.1888	2.1840	3.8494	4.6423	4.1062	2.5726	2.8885
H6	2.1779	3.0936	2.5130	2.5339	1.1007		1.7689	2.1698	2.5198	3.0848	4.0839	4.8314	4.5488	2.7977	2.8474
H7	2.1791	2.5360	2.5138	3.0944	1.1009	1.7689		2.1697	3.0875	2.5347	4.1523	4.7675	4.4542	2.7719	2.7561
C8	2.5655	2.8253	3.5169	2.8255	1.5457	2.1698	2.1697		1.1018	1.1028	2.4943	3.4043	2.5951	1.5636	2.5020
H9	2.8255	3.1888	3.8273	2.6402	2.1888	2.5198	3.0875	1.1018		1.7744	2.6638	3.6906	2.6664	2.1817	3.2153
H10	2.7952	2.6065	3.8031	3.1475	2.1840	3.0848	2.5347	1.1028	1.7744		2.8006	3.6450	2.5223	2.1851	3.1749
N11	5.0561	5.2509	5.9716	5.1963	3.8494	4.0839	4.1523	2.4943	2.6638	2.8006		1.0448	1.0441	1.4449	2.3623
H12	5.9455	6.1207	6.8084	6.1703	4.6423	4.8314	4.7675	3.4043	3.6906	3.6450	1.0448		1.7168	2.0840	2.5522
H13	5.0814	5.0865	6.0875	5.1700	4.1062	4.5488	4.4542	2.5951	2.6664	2.5223	1.0441	1.7168		2.0984	3.1952
C14	3.9545	4.2667	4.7533	4.2830	2.5726	2.7977	2.7719	1.5636	2.1817	2.1851	1.4449	2.0840	2.0984		1.2473
O15	4.4220	4.8516	4.9957	4.9034	2.8885	2.8474	2.7561	2.5020	3.2153	3.1749	2.3623	2.5522	3.1952	1.2473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.725	C1	C5	H7	109.808
C1	C5	C8	112.265	H2	C1	H3	108.220
H2	C1	H4	108.187	H2	C1	C5	110.807
H3	C1	H4	108.219	H3	C1	C5	110.518
H4	C1	C5	110.794	C5	C8	H9	110.409
C5	C8	H10	109.977	C5	C8	C14	111.659
H6	C5	H7	106.922	H6	C5	C8	108.992
H7	C5	C8	108.978	C8	C14	N11	111.950
C8	C14	O15	125.392	H9	C8	H10	107.198
H9	C8	C14	108.633	H10	C8	C14	108.841
N11	C14	O15	122.509	H12	N11	H13	110.543
H12	N11	C14	112.669	H13	N11	C14	113.958

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/STO-3G

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	-0.228
2	H	0.073
3	H	0.078
4	H	0.074
5	C	-0.133
6	H	0.080
7	H	0.080
8	C	-0.160
9	H	0.084
10	H	0.075
11	N	-0.386
12	H	0.192
13	H	0.187
14	C	0.207
15	O	-0.222

	x	y	z	Total
	0.099	-2.134	1.139	2.420
CHELPG
AIM
ESP

	x	y	z
x	5.101	-0.213	0.024
y	-0.213	4.790	-0.059
z	0.024	-0.059	2.775

<r²>	223.220
(<r²>)^1/2	14.941

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)