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	hartrees
Energy at 0K	-284.454757
Energy at 298.15K	-284.465848
Nuclear repulsion energy	239.742722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3911	3530	45.51
2	A	3781	3413	45.09
3	A	3301	2979	21.99
4	A	3264	2946	38.24
5	A	3258	2941	40.62
6	A	3238	2923	0.53
7	A	3223	2909	18.43
8	A	3214	2901	11.73
9	A	3195	2884	25.57
10	A	1912	1726	326.97
11	A	1812	1636	105.29
12	A	1675	1512	7.82
13	A	1672	1509	8.92
14	A	1662	1501	3.09
15	A	1645	1485	6.12
16	A	1577	1424	4.53
17	A	1510	1363	4.21
18	A	1482	1338	85.57
19	A	1448	1307	66.49
20	A	1440	1300	25.91
21	A	1371	1237	41.79
22	A	1261	1139	6.24
23	A	1217	1098	17.09
24	A	1157	1044	13.92
25	A	1072	968	0.74
26	A	984	888	4.04
27	A	971	876	4.04
28	A	931	840	6.37
29	A	824	744	11.60
30	A	793	716	78.04
31	A	645	582	142.47
32	A	603	544	51.56
33	A	537	484	140.84
34	A	461	416	7.72
35	A	357	322	0.27
36	A	259	234	0.05
37	A	209	188	0.69
38	A	98	88	2.68
39	A	60	54	5.21

Atom	x (Å)	y (Å)	z (Å)
C1	2.698	-0.017	0.004
H2	2.895	-1.059	0.231
H3	3.400	0.302	-0.758
H4	2.882	0.566	0.900
C5	1.248	0.166	-0.477
H6	1.075	1.207	-0.727
H7	1.084	-0.414	-1.378
C8	0.233	-0.289	0.598
H9	0.364	0.300	1.499
H10	0.395	-1.331	0.832
N11	-1.635	1.125	0.018
H12	-2.552	1.295	-0.335
H13	-1.090	1.900	0.319
C14	-1.189	-0.157	0.091
O15	-1.869	-1.107	-0.250

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0843	1.0841	1.0849	1.5393	2.1611	2.1618	2.5504	2.7905	2.7780	4.4816	5.4229	4.2570	3.8910	4.7021
H2	1.0843		1.7566	1.7575	2.1717	3.0606	2.5067	2.7951	3.1404	2.5853	5.0337	5.9612	4.9637	4.1848	4.7880
H3	1.0841	1.7566		1.7573	2.1748	2.4959	2.5022	3.4956	3.7837	3.7718	5.1610	6.0497	4.8858	4.6898	5.4775
H4	1.0849	1.7575	1.7573		2.1746	2.5154	3.0635	2.8002	2.6026	3.1288	4.6368	5.6209	4.2301	4.2136	5.1667
C5	1.5393	2.1717	2.1748	2.1746		1.0842	1.0840	1.5472	2.1695	2.1646	3.0784	3.9669	3.0169	2.5232	3.3743
H6	2.1611	3.0606	2.4959	2.5154	1.0842		1.7472	2.1687	2.5070	3.0557	2.8115	3.6490	2.5014	2.7667	3.7742
H7	2.1618	2.5067	2.5022	3.0635	1.0840	1.7472		2.1552	3.0509	2.4904	3.4224	4.1513	3.5998	2.7189	3.2358
C8	2.5504	2.7951	3.4956	2.8002	1.5472	2.1687	2.1552		1.0845	1.0803	2.4140	3.3378	2.5727	1.5157	2.4096
H9	2.7905	3.1404	3.7837	2.6026	2.1695	2.5070	3.0509	1.0845		1.7623	2.6214	3.5862	2.4627	2.1455	3.1661
H10	2.7780	2.5853	3.7718	3.1288	2.1646	3.0557	2.4904	1.0803	1.7623		3.2894	4.1173	3.5927	2.1069	2.5197
N11	4.4816	5.0337	5.1610	4.6368	3.0784	2.8115	3.4224	2.4140	2.6214	3.2894		0.9974	0.9942	1.3594	2.2601
H12	5.4229	5.9612	6.0497	5.6209	3.9669	3.6490	4.1513	3.3378	3.5862	4.1173	0.9974		1.7125	2.0371	2.4992
H13	4.2570	4.9637	4.8858	4.2301	3.0169	2.5014	3.5998	2.5727	2.4627	3.5927	0.9942	1.7125		2.0716	3.1576
C14	3.8910	4.1848	4.6898	4.2136	2.5232	2.7667	2.7189	1.5157	2.1455	2.1069	1.3594	2.0371	2.0716		1.2169
O15	4.7021	4.7880	5.4775	5.1667	3.3743	3.7742	3.2358	2.4096	3.1661	2.5197	2.2601	2.4992	3.1576	1.2169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.702	C1	C5	H7	109.772
C1	C5	C8	111.441	H2	C1	H3	108.212
H2	C1	H4	108.232	H2	C1	C5	110.538
H3	C1	H4	108.226	H3	C1	C5	110.802
H4	C1	C5	110.736	C5	C8	H9	109.797
C5	C8	H10	109.659	C5	C8	C14	110.931
H6	C5	H7	107.376	H6	C5	C8	109.749
H7	C5	C8	108.708	C8	C14	N11	114.091
C8	C14	O15	123.353	H9	C8	H10	108.990
H9	C8	C14	110.095	H10	C8	C14	107.315
N11	C14	O15	122.537	H12	N11	H13	118.603
H12	N11	C14	118.811	H13	N11	C14	122.575

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: HF/3-21G*

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
1	C	-0.583	-0.291
2	H	0.208	0.083
3	H	0.208	0.060
4	H	0.199	0.073
5	C	-0.424	0.299
6	H	0.206	-0.052
7	H	0.233	-0.029
8	C	-0.518	-0.435
9	H	0.219	0.099
10	H	0.258	0.104
11	N	-0.932	-1.161
12	H	0.360	0.463
13	H	0.351	0.454
14	C	0.847	0.997
15	O	-0.632	-0.664

	x	y	z	Total
	1.972	3.491	0.788	4.086
CHELPG	1.953	3.489	0.839	4.086
AIM
ESP

	x	y	z
x	7.404	0.212	0.387
y	0.212	6.949	0.204
z	0.387	0.204	5.203

<r²>	212.003
(<r²>)^1/2	14.560

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)