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	hartrees
Energy at 0K	-287.861917
Energy at 298.15K	-287.872392
HF Energy	-287.861917
Nuclear repulsion energy	239.525806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3607	38.15
2	A	3633	3473	38.48
3	A	3132	2995	43.38
4	A	3129	2991	36.80
5	A	3105	2968	7.96
6	A	3084	2948	16.20
7	A	3071	2936	22.12
8	A	3047	2913	31.00
9	A	3045	2911	13.36
10	A	1813	1733	317.37
11	A	1628	1556	127.32
12	A	1525	1458	7.77
13	A	1514	1448	7.80
14	A	1510	1444	2.27
15	A	1478	1413	8.36
16	A	1435	1372	69.24
17	A	1429	1366	5.84
18	A	1377	1317	39.28
19	A	1338	1280	22.18
20	A	1282	1225	48.56
21	A	1266	1210	6.32
22	A	1150	1099	0.60
23	A	1134	1084	1.77
24	A	1087	1039	1.41
25	A	1064	1017	2.52
26	A	944	902	2.87
27	A	905	865	0.70
28	A	858	820	2.83
29	A	770	736	5.31
30	A	675	645	5.23
31	A	616	589	11.72
32	A	525	502	5.38
33	A	436	416	2.30
34	A	348	333	2.39
35	A	286	274	0.12
36	A	191	183	8.74
37	A	154	147	180.69
38	A	107	103	3.39
39	A	76	72	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	-2.723	-0.203	0.025
H2	-2.874	-0.354	1.096
H3	-3.511	0.460	-0.331
H4	-2.853	-1.169	-0.467
C5	-1.346	0.383	-0.255
H6	-1.226	0.556	-1.326
H7	-1.237	1.355	0.224
C8	-0.220	-0.522	0.230
H9	-0.260	-1.490	-0.275
H10	-0.345	-0.721	1.299
N11	2.171	-0.773	-0.166
H12	3.108	-0.413	-0.164
H13	2.036	-1.762	-0.091
C14	1.153	0.102	0.054
O15	1.347	1.298	0.109

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0916	1.0897	1.0918	1.5227	2.1548	2.1623	2.5318	2.7951	2.7470	4.9306	5.8381	5.0092	3.8881	4.3385
H2	1.0916		1.7618	1.7622	2.1689	3.0677	2.5223	2.7971	3.1625	2.5639	5.2171	6.1138	5.2439	4.1845	4.6388
H3	1.0897	1.7618		1.7619	2.1682	2.4943	2.5068	3.4804	3.7914	3.7519	5.8167	6.6790	5.9805	4.6939	4.9496
H4	1.0918	1.7622	1.7619		2.1735	2.5219	3.0755	2.7994	2.6194	3.0997	5.0481	6.0164	4.9388	4.2346	4.9043
C5	1.5227	2.1689	2.1682	2.1735		1.0917	1.0890	1.5241	2.1653	2.1530	3.7029	4.5257	4.0083	2.5337	2.8670
H6	2.1548	3.0677	2.4943	2.5219	1.0917		1.7442	2.1443	2.4953	3.0494	3.8280	4.5913	4.1885	2.7883	3.0385
H7	2.1623	2.5223	2.5068	3.0755	1.0890	1.7442		2.1348	3.0491	2.5018	4.0362	4.7068	4.5305	2.7037	2.5867
C8	2.5318	2.7971	3.4804	2.7994	1.5241	2.1443	2.1348		1.0926	1.0943	2.4360	3.3529	2.5940	1.5180	2.4042
H9	2.7951	3.1625	3.7914	2.6194	2.1653	2.4953	3.0491	1.0926		1.7536	2.5369	3.5383	2.3194	2.1540	3.2408
H10	2.7470	2.5639	3.7519	3.0997	2.1530	3.0494	2.5018	1.0943	1.7536		2.9112	3.7624	2.9466	2.1138	2.8898
N11	4.9306	5.2171	5.8167	5.0481	3.7029	3.8280	4.0362	2.4360	2.5369	2.9112		1.0043	1.0014	1.3599	2.2456
H12	5.8381	6.1138	6.6790	6.0164	4.5257	4.5913	4.7068	3.3529	3.5383	3.7624	1.0043		1.7253	2.0336	2.4705
H13	5.0092	5.2439	5.9805	4.9388	4.0083	4.1885	4.5305	2.5940	2.3194	2.9466	1.0014	1.7253		2.0676	3.1431
C14	3.8881	4.1845	4.6939	4.2346	2.5337	2.7883	2.7037	1.5180	2.1540	2.1138	1.3599	2.0336	2.0676		1.2129
O15	4.3385	4.6388	4.9496	4.9043	2.8670	3.0385	2.5867	2.4042	3.2408	2.8898	2.2456	2.4705	3.1431	1.2129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.924	C1	C5	H7	110.675
C1	C5	C8	112.397	H2	C1	H3	107.743
H2	C1	H4	107.627	H2	C1	C5	111.052
H3	C1	H4	107.735	H3	C1	C5	111.104
H4	C1	C5	111.407	C5	C8	H9	110.601
C5	C8	H10	109.532	C5	C8	C14	112.790
H6	C5	H7	106.230	H6	C5	C8	108.996
H7	C5	C8	108.410	C8	C14	N11	115.546
C8	C14	O15	122.988	H9	C8	H10	106.621
H9	C8	C14	110.135	H10	C8	C14	106.909
N11	C14	O15	121.465	H12	N11	H13	118.678
H12	N11	C14	117.882	H13	N11	C14	121.499

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.278
2	H	0.083
3	H	0.097
4	H	0.079
5	C	-0.151
6	H	0.093
7	H	0.110
8	C	-0.206
9	H	0.088
10	H	0.111
11	N	-0.215
12	H	0.156
13	H	0.158
14	C	0.215
15	O	-0.340

	x	y	z	Total
	0.195	-3.595	-0.164	3.604
CHELPG
AIM
ESP

	x	y	z
x	10.229	-0.297	-0.173
y	-0.297	8.778	0.027
z	-0.173	0.027	6.836

<r²>	216.109
(<r²>)^1/2	14.701

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)