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	hartrees
Energy at 0K	-287.475294
Energy at 298.15K	-287.485467
Nuclear repulsion energy	237.089025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3568	20.11
2	A	3498	3440	17.27
3	A	3058	3008	34.40
4	A	3055	3004	50.89
5	A	3032	2982	0.91
6	A	3000	2950	19.53
7	A	2988	2939	28.22
8	A	2976	2927	25.95
9	A	2957	2908	13.23
10	A	1756	1727	233.60
11	A	1591	1564	99.56
12	A	1490	1465	5.52
13	A	1482	1458	7.37
14	A	1473	1449	2.69
15	A	1445	1421	5.77
16	A	1391	1368	1.39
17	A	1377	1354	68.74
18	A	1333	1311	26.32
19	A	1291	1270	33.84
20	A	1240	1220	32.28
21	A	1223	1202	6.70
22	A	1113	1095	1.32
23	A	1090	1072	2.90
24	A	1057	1040	0.58
25	A	1037	1020	2.25
26	A	914	899	2.55
27	A	866	852	0.87
28	A	828	814	4.99
29	A	735	723	6.79
30	A	657	647	6.35
31	A	601	591	16.30
32	A	503	495	6.87
33	A	412	405	1.72
34	A	333	328	2.34
35	A	245	241	1.33
36	A	206	203	215.24
37	A	182	179	8.49
38	A	90	89	1.32
39	A	42	42	5.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.742	-0.188	0.038
H2	-2.890	-0.288	1.129
H3	-3.531	0.480	-0.346
H4	-2.902	-1.185	-0.410
C5	-1.348	0.359	-0.285
H6	-1.236	0.484	-1.378
H7	-1.210	1.363	0.150
C8	-0.219	-0.539	0.235
H9	-0.252	-1.534	-0.249
H10	-0.362	-0.718	1.320
N11	2.190	-0.776	-0.171
H12	3.139	-0.407	-0.162
H13	2.066	-1.782	-0.089
C14	1.160	0.107	0.060
O15	1.343	1.324	0.119

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1051	1.1034	1.1051	1.5314	2.1740	2.1829	2.5544	2.8446	2.7539	4.9708	5.8878	5.0666	3.9126	4.3560
H2	1.1051		1.7820	1.7815	2.1897	3.1013	2.5508	2.8275	3.2261	2.5707	5.2661	6.1663	5.3176	4.2069	4.6405
H3	1.1034	1.7820		1.7814	2.1873	2.5172	2.5328	3.5138	3.8496	3.7750	5.8599	6.7313	6.0425	4.7234	4.9683
H4	1.1051	1.7815	1.7814		2.1939	2.5493	3.1099	2.8339	2.6773	3.1082	5.1136	6.0956	5.0140	4.2881	4.9591
C5	1.5314	2.1897	2.1873	2.1939		1.1059	1.1036	1.5338	2.1878	2.1698	3.7173	4.5535	4.0346	2.5442	2.8873
H6	2.1740	3.1013	2.5172	2.5493	1.1059		1.7637	2.1642	2.5131	3.0803	3.8441	4.6270	4.2066	2.8195	3.0975
H7	2.1829	2.5508	2.5328	3.1099	1.1036	1.7637		2.1468	3.0777	2.5333	4.0296	4.7055	4.5476	2.6838	2.5531
C8	2.5544	2.8275	3.5138	2.8339	1.5338	2.1642	2.1468		1.1069	1.1089	2.4544	3.3838	2.6212	1.5328	2.4342
H9	2.8446	3.2261	3.8496	2.6773	2.1878	2.5131	3.0777	1.1069		1.7721	2.5583	3.5745	2.3370	2.1869	3.2939
H10	2.7539	2.5707	3.7750	3.1082	2.1698	3.0803	2.5333	1.1089	1.7721		2.9567	3.8145	3.0028	2.1413	2.9191
N11	4.9708	5.2661	5.8599	5.1136	3.7173	3.8441	4.0296	2.4544	2.5583	2.9567		1.0182	1.0166	1.3760	2.2829
H12	5.8878	6.1663	6.7313	6.0956	4.5535	4.6270	4.7055	3.3838	3.5745	3.8145	1.0182		1.7451	2.0564	2.5101
H13	5.0666	5.3176	6.0425	5.0140	4.0346	4.2066	4.5476	2.6212	2.3370	3.0028	1.0166	1.7451		2.0999	3.1957
C14	3.9126	4.2069	4.7234	4.2881	2.5442	2.8195	2.6838	1.5328	2.1869	2.1413	1.3760	2.0564	2.0999		1.2325
O15	4.3560	4.6405	4.9683	4.9591	2.8873	3.0975	2.5531	2.4342	3.2939	2.9191	2.2829	2.5101	3.1957	1.2325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.991	C1	C5	H7	110.833
C1	C5	C8	112.894	H2	C1	H3	107.590
H2	C1	H4	107.428	H2	C1	C5	111.278
H3	C1	H4	107.538	H3	C1	C5	111.188
H4	C1	C5	111.613	C5	C8	H9	110.851
C5	C8	H10	109.332	C5	C8	C14	112.129
H6	C5	H7	105.928	H6	C5	C8	109.065
H7	C5	C8	107.864	C8	C14	N11	114.975
C8	C14	O15	122.986	H9	C8	H10	106.214
H9	C8	C14	110.847	H10	C8	C14	107.216
N11	C14	O15	122.040	H12	N11	H13	118.102
H12	N11	C14	117.617	H13	N11	C14	122.002

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.488
2	H	0.155
3	H	0.161
4	H	0.152
5	C	-0.276
6	H	0.156
7	H	0.181
8	C	-0.389
9	H	0.146
10	H	0.177
11	N	-0.725
12	H	0.336
13	H	0.329
14	C	0.555
15	O	-0.471

	x	y	z	Total
	0.414	-3.392	0.132	3.420
CHELPG
AIM
ESP

	x	y	z
x	9.652	-0.414	-0.226
y	-0.414	8.145	0.102
z	-0.226	0.102	5.877

<r²>	218.945
(<r²>)^1/2	14.797

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)