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	hartrees
Energy at 0K	-286.317503
Energy at 298.15K	-286.327732
Nuclear repulsion energy	239.787788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3594	39.06
2	A	3482	3444	28.61
3	A	3065	3031	18.74
4	A	3048	3014	29.27
5	A	3024	2991	1.21
6	A	2992	2959	13.32
7	A	2980	2947	19.96
8	A	2965	2932	22.62
9	A	2944	2912	12.70
10	A	1792	1772	243.32
11	A	1516	1499	190.32
12	A	1412	1396	10.86
13	A	1396	1381	9.68
14	A	1393	1378	3.96
15	A	1379	1364	50.39
16	A	1364	1349	8.59
17	A	1336	1321	3.16
18	A	1302	1288	7.42
19	A	1248	1234	15.73
20	A	1191	1178	4.18
21	A	1172	1159	0.61
22	A	1116	1104	1.30
23	A	1076	1064	2.84
24	A	1056	1044	1.19
25	A	1030	1019	1.64
26	A	919	909	2.73
27	A	849	839	2.17
28	A	828	819	4.03
29	A	727	719	8.39
30	A	657	650	4.22
31	A	600	594	9.77
32	A	509	503	6.72
33	A	412	407	1.76
34	A	341	338	3.03
35	A	253	250	0.29
36	A	188	186	164.21
37	A	184	182	11.44
38	A	95	94	1.25
39	A	59	59	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	-2.694	-0.186	0.074
H2	-2.793	-0.369	1.166
H3	-3.503	0.514	-0.220
H4	-2.893	-1.153	-0.436
C5	-1.329	0.356	-0.267
H6	-1.254	0.569	-1.357
H7	-1.132	1.330	0.231
C8	-0.210	-0.574	0.133
H9	-0.220	-1.516	-0.462
H10	-0.351	-0.887	1.196
N11	2.195	-0.735	-0.095
H12	3.131	-0.325	-0.109
H13	2.082	-1.747	-0.146
C14	1.137	0.102	0.044
O15	1.268	1.317	0.111

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1117	1.1087	1.1116	1.5082	2.1659	2.1823	2.5152	2.8597	2.6911	4.9229	5.8300	5.0297	3.8424	4.2384
H2	1.1117		1.7901	1.7865	2.1731	3.1002	2.5530	2.7888	3.2529	2.4961	5.1573	6.0594	5.2325	4.1136	4.5218
H3	1.1087	1.7901		1.7886	2.1803	2.5206	2.5473	3.4858	3.8671	3.7284	5.8343	6.6876	6.0254	4.6656	4.8498
H4	1.1116	1.7865	1.7886		2.1798	2.5494	3.1163	2.8027	2.6970	3.0320	5.1160	6.0891	5.0180	4.2479	4.8700
C5	1.5082	2.1731	2.1803	2.1798		1.1127	1.1118	1.5089	2.1840	2.1544	3.6927	4.5143	4.0086	2.4983	2.7952
H6	2.1659	3.1002	2.5206	2.5494	1.1127		1.7649	2.1487	2.4933	3.0742	3.8971	4.6460	4.2376	2.8103	3.0130
H7	2.1823	2.5530	2.5473	3.1163	1.1118	1.7649		2.1182	3.0678	2.5412	3.9295	4.5860	4.4657	2.5870	2.4039
C8	2.5152	2.7888	3.4858	2.8027	1.5089	2.1487	2.1182		1.1139	1.1164	2.4211	3.3592	2.5897	1.5101	2.4006
H9	2.8597	3.2529	3.8671	2.6970	2.1840	2.4933	3.0678	1.1139		1.7774	2.5645	3.5739	2.3348	2.1717	3.2509
H10	2.6911	2.4961	3.7284	3.0320	2.1544	3.0742	2.5412	1.1164	1.7774		2.8583	3.7606	2.9084	2.1257	2.9421
N11	4.9229	5.1573	5.8343	5.1160	3.6927	3.8971	3.9295	2.4211	2.5645	2.8583		1.0221	1.0199	1.3563	2.2607
H12	5.8300	6.0594	6.6876	6.0891	4.5143	4.6460	4.5860	3.3592	3.5739	3.7606	1.0221		1.7679	2.0450	2.4926
H13	5.0297	5.2325	6.0254	5.0180	4.0086	4.2376	4.4657	2.5897	2.3348	2.9084	1.0199	1.7679		2.0855	3.1806
C14	3.8424	4.1136	4.6656	4.2479	2.4983	2.8103	2.5870	1.5101	2.1717	2.1257	1.3563	2.0450	2.0855		1.2235
O15	4.2384	4.5218	4.8498	4.8700	2.7952	3.0130	2.4039	2.4006	3.2509	2.9421	2.2607	2.4926	3.1806	1.2235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.559	C1	C5	H7	111.921
C1	C5	C8	112.951	H2	C1	H3	107.454
H2	C1	H4	106.935	H2	C1	C5	111.182
H3	C1	H4	107.328	H3	C1	C5	111.946
H4	C1	C5	111.730	C5	C8	H9	111.872
C5	C8	H10	109.383	C5	C8	C14	111.694
H6	C5	H7	105.006	H6	C5	C8	109.159
H7	C5	C8	106.870	C8	C14	N11	115.172
C8	C14	O15	122.504	H9	C8	H10	105.676
H9	C8	C14	110.808	H10	C8	C14	107.108
N11	C14	O15	122.316	H12	N11	H13	119.942
H12	N11	C14	117.913	H13	N11	C14	122.097

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: LSDA/cc-pVDZ

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	-0.151
2	H	0.062
3	H	0.064
4	H	0.059
5	C	-0.133
6	H	0.060
7	H	0.074
8	C	-0.125
9	H	0.052
10	H	0.086
11	N	-0.100
12	H	0.129
13	H	0.121
14	C	0.007
15	O	-0.204

	x	y	z	Total
	0.711	-3.414	-0.164	3.491
CHELPG
AIM
ESP

	x	y	z
x	10.218	-0.442	-0.166
y	-0.442	8.471	0.054
z	-0.166	0.054	6.265

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)