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	hartrees
Energy at 0K	-287.970319
Energy at 298.15K	-287.980628
HF Energy	-287.970319
Nuclear repulsion energy	238.765541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3589	34.57
2	A	3592	3458	33.55
3	A	3096	2981	45.03
4	A	3091	2976	37.89
5	A	3070	2955	7.54
6	A	3049	2935	18.28
7	A	3033	2919	31.87
8	A	3023	2910	24.66
9	A	3014	2901	10.00
10	A	1761	1695	313.06
11	A	1618	1558	106.15
12	A	1512	1456	7.59
13	A	1502	1446	7.23
14	A	1496	1440	1.81
15	A	1468	1413	7.35
16	A	1420	1367	1.18
17	A	1407	1354	62.75
18	A	1364	1313	33.85
19	A	1321	1272	29.11
20	A	1274	1227	55.92
21	A	1254	1207	13.02
22	A	1137	1094	1.27
23	A	1120	1078	2.37
24	A	1068	1028	3.20
25	A	1048	1008	3.01
26	A	926	891	2.43
27	A	889	856	0.94
28	A	850	818	2.65
29	A	754	725	4.41
30	A	681	656	4.83
31	A	610	587	11.27
32	A	529	509	6.66
33	A	426	410	2.39
34	A	341	328	1.83
35	A	248	239	0.18
36	A	193	186	153.29
37	A	187	180	33.35
38	A	94	90	2.00
39	A	34	33	3.83

Atom	x (Å)	y (Å)	z (Å)
C1	-2.738	-0.198	0.030
H2	-2.893	-0.314	1.105
H3	-3.526	0.454	-0.349
H4	-2.874	-1.180	-0.430
C5	-1.354	0.375	-0.270
H6	-1.237	0.519	-1.347
H7	-1.243	1.361	0.179
C8	-0.220	-0.517	0.239
H9	-0.256	-1.497	-0.244
H10	-0.348	-0.697	1.312
N11	2.177	-0.778	-0.170
H12	3.119	-0.422	-0.174
H13	2.040	-1.769	-0.102
C14	1.160	0.103	0.057
O15	1.361	1.302	0.113

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0923	1.0907	1.0925	1.5275	2.1586	2.1653	2.5465	2.8144	2.7577	4.9528	5.8642	5.0313	3.9091	4.3650
H2	1.0923		1.7613	1.7623	2.1754	3.0730	2.5267	2.8172	3.1898	2.5824	5.2483	6.1471	5.2832	4.2066	4.6570
H3	1.0907	1.7613		1.7610	2.1748	2.4972	2.5122	3.4953	3.8090	3.7659	5.8369	6.7041	5.9986	4.7161	4.9806
H4	1.0925	1.7623	1.7610		2.1806	2.5310	3.0806	2.8164	2.6439	3.1064	5.0740	6.0461	4.9606	4.2610	4.9385
C5	1.5275	2.1754	2.1748	2.1806		1.0928	1.0897	1.5298	2.1704	2.1594	3.7155	4.5439	4.0181	2.5493	2.8937
H6	2.1586	3.0730	2.4972	2.5310	1.0928		1.7433	2.1501	2.4986	3.0559	3.8373	4.6083	4.1867	2.8092	3.0811
H7	2.1653	2.5267	2.5122	3.0806	1.0897	1.7433		2.1404	3.0541	2.5147	4.0493	4.7259	4.5457	2.7156	2.6054
C8	2.5465	2.8172	3.4953	2.8164	1.5298	2.1501	2.1404		1.0933	1.0954	2.4454	3.3653	2.6061	1.5234	2.4134
H9	2.8144	3.1898	3.8090	2.6439	2.1704	2.4986	3.0541	1.0933		1.7522	2.5385	3.5425	2.3168	2.1577	3.2524
H10	2.7577	2.5824	3.7659	3.1064	2.1594	3.0559	2.5147	1.0954	1.7522		2.9284	3.7814	2.9749	2.1181	2.8904
N11	4.9528	5.2483	5.8369	5.0740	3.7155	3.8373	4.0493	2.4454	2.5385	2.9284		1.0064	1.0033	1.3643	2.2521
H12	5.8642	6.1471	6.7041	6.0461	4.5439	4.6083	4.7259	3.3653	3.5425	3.7814	1.0064		1.7269	2.0412	2.4793
H13	5.0313	5.2832	5.9986	4.9606	4.0181	4.1867	4.5457	2.6061	2.3168	2.9749	1.0033	1.7269		2.0748	3.1530
C14	3.9091	4.2066	4.7161	4.2610	2.5493	2.8092	2.7156	1.5234	2.1577	2.1181	1.3643	2.0412	2.0748		1.2174
O15	4.3650	4.6570	4.9806	4.9385	2.8937	3.0811	2.6054	2.4134	3.2524	2.8904	2.2521	2.4793	3.1530	1.2174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.818	C1	C5	H7	110.534
C1	C5	C8	112.800	H2	C1	H3	107.572
H2	C1	H4	107.532	H2	C1	C5	111.185
H3	C1	H4	107.530	H3	C1	C5	111.228
H4	C1	C5	111.592	C5	C8	H9	110.564
C5	C8	H10	109.572	C5	C8	C14	113.221
H6	C5	H7	106.026	H6	C5	C8	109.002
H7	C5	C8	108.420	C8	C14	N11	115.627
C8	C14	O15	123.021	H9	C8	H10	106.366
H9	C8	C14	110.008	H10	C8	C14	106.814
N11	C14	O15	121.352	H12	N11	H13	118.472
H12	N11	C14	118.072	H13	N11	C14	121.658

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3LYP/Def2TZVPP

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	-0.255
2	H	0.074
3	H	0.087
4	H	0.069
5	C	-0.074
6	H	0.056
7	H	0.082
8	C	-0.125
9	H	0.050
10	H	0.083
11	N	-0.270
12	H	0.173
13	H	0.159
14	C	0.243
15	O	-0.351

	x	y	z	Total
	0.085	-3.615	-0.223	3.623
CHELPG
AIM
ESP

	x	y	z
x	10.756	-0.328	-0.233
y	-0.328	9.052	0.041
z	-0.233	0.041	7.179

<r²>	217.684
(<r²>)^1/2	14.754

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)