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	hartrees
Energy at 0K	-287.736292
Energy at 298.15K	-287.746463
Nuclear repulsion energy	236.441836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3595	17.40
2	A	3481	3462	15.26
3	A	3025	3008	48.81
4	A	3022	3006	44.90
5	A	3000	2983	3.24
6	A	2972	2956	21.67
7	A	2960	2944	34.62
8	A	2953	2937	22.26
9	A	2933	2917	11.58
10	A	1721	1712	219.91
11	A	1569	1560	77.95
12	A	1474	1465	2.94
13	A	1464	1456	4.35
14	A	1455	1447	1.69
15	A	1427	1419	3.55
16	A	1378	1370	1.06
17	A	1349	1342	43.19
18	A	1318	1311	20.97
19	A	1279	1272	38.29
20	A	1231	1225	58.80
21	A	1215	1209	14.60
22	A	1101	1095	1.22
23	A	1081	1075	2.10
24	A	1035	1030	1.54
25	A	1014	1009	4.00
26	A	896	891	1.76
27	A	861	856	0.82
28	A	811	807	4.39
29	A	732	728	3.75
30	A	649	645	4.08
31	A	597	593	15.18
32	A	502	499	4.55
33	A	410	408	1.60
34	A	330	329	2.05
35	A	243	242	0.71
36	A	208	207	169.70
37	A	181	180	7.43
38	A	89	89	1.42
39	A	44	43	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	-2.759	-0.187	0.045
H2	-2.903	-0.273	1.135
H3	-3.545	0.478	-0.345
H4	-2.923	-1.187	-0.390
C5	-1.357	0.356	-0.293
H6	-1.253	0.471	-1.385
H7	-1.217	1.362	0.133
C8	-0.218	-0.543	0.231
H9	-0.242	-1.534	-0.254
H10	-0.359	-0.725	1.313
N11	2.202	-0.775	-0.171
H12	3.149	-0.409	-0.155
H13	2.076	-1.777	-0.088
C14	1.168	0.111	0.061
O15	1.350	1.324	0.121

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1029	1.1013	1.1030	1.5406	2.1786	2.1875	2.5727	2.8706	2.7672	4.9996	5.9150	5.0914	3.9378	4.3779
H2	1.1029		1.7790	1.7782	2.1964	3.1031	2.5539	2.8467	3.2566	2.5905	5.2932	6.1895	5.3436	4.2279	4.6545
H3	1.1013	1.7790		1.7783	2.1921	2.5177	2.5360	3.5281	3.8695	3.7880	5.8843	6.7553	6.0624	4.7447	4.9891
H4	1.1030	1.7782	1.7783		2.2010	2.5554	3.1120	2.8498	2.7074	3.1132	5.1459	6.1261	5.0432	4.3156	4.9822
C5	1.5406	2.1964	2.1921	2.2010		1.1038	1.1009	1.5432	2.1956	2.1780	3.7360	4.5726	4.0473	2.5613	2.9040
H6	2.1786	3.1031	2.5177	2.5554	1.1038		1.7606	2.1708	2.5147	3.0841	3.8676	4.6544	4.2213	2.8426	3.1255
H7	2.1875	2.5539	2.5360	3.1120	1.1009	1.7606		2.1534	3.0805	2.5464	4.0425	4.7198	4.5547	2.6938	2.5664
C8	2.5727	2.8467	3.5281	2.8498	1.5432	2.1708	2.1534		1.1040	1.1065	2.4632	3.3910	2.6241	1.5413	2.4398
H9	2.8706	3.2566	3.8695	2.7074	2.1956	2.5147	3.0805	1.1040		1.7682	2.5598	3.5736	2.3364	2.1891	3.2927
H10	2.7672	2.5905	3.7880	3.1132	2.1780	3.0841	2.5464	1.1065	1.7682		2.9601	3.8155	3.0001	2.1441	2.9217
N11	4.9996	5.2932	5.8843	5.1459	3.7360	3.8676	4.0425	2.4632	2.5598	2.9601		1.0155	1.0134	1.3808	2.2837
H12	5.9150	6.1895	6.7553	6.1261	4.5726	4.6544	4.7198	3.3910	3.5736	3.8155	1.0155		1.7393	2.0594	2.5134
H13	5.0914	5.3436	6.0624	5.0432	4.0473	4.2213	4.5547	2.6241	2.3364	3.0001	1.0134	1.7393		2.1002	3.1916
C14	3.9378	4.2279	4.7447	4.3156	2.5613	2.8426	2.6938	1.5413	2.1891	2.1441	1.3808	2.0594	2.1002		1.2280
O15	4.3779	4.6545	4.9891	4.9822	2.9040	3.1255	2.5664	2.4398	3.2927	2.9217	2.2837	2.5134	3.1916	1.2280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.843	C1	C5	H7	110.715
C1	C5	C8	113.078	H2	C1	H3	107.626
H2	C1	H4	107.437	H2	C1	C5	111.298
H3	C1	H4	107.561	H3	C1	C5	111.057
H4	C1	C5	111.660	C5	C8	H9	110.986
C5	C8	H10	109.465	C5	C8	C14	112.278
H6	C5	H7	105.986	H6	C5	C8	109.065
H7	C5	C8	107.885	C8	C14	N11	114.797
C8	C14	O15	123.131	H9	C8	H10	106.239
H9	C8	C14	110.607	H10	C8	C14	107.002
N11	C14	O15	122.071	H12	N11	H13	118.027
H12	N11	C14	117.694	H13	N11	C14	121.860

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.349
2	H	0.099
3	H	0.099
4	H	0.095
5	C	-0.108
6	H	0.084
7	H	0.109
8	C	-0.253
9	H	0.076
10	H	0.106
11	N	-0.468
12	H	0.237
13	H	0.234
14	C	0.358
15	O	-0.320

	x	y	z	Total
	0.374	-3.272	0.079	3.294
CHELPG
AIM
ESP

	x	y	z
x	10.257	-0.403	-0.211
y	-0.403	8.375	0.072
z	-0.211	0.072	6.295

<r²>	220.883
(<r²>)^1/2	14.862

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)