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	hartrees
Energy at 0K	-286.123338
Energy at 298.15K	-286.134083
Nuclear repulsion energy	238.720507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3535	29.00
2	A	3561	3407	29.53
3	A	3151	3015	39.11
4	A	3139	3004	30.21
5	A	3119	2984	4.86
6	A	3098	2964	10.40
7	A	3094	2960	9.90
8	A	3060	2927	23.40
9	A	3055	2923	10.92
10	A	1769	1693	205.04
11	A	1670	1598	86.57
12	A	1563	1496	8.04
13	A	1562	1494	9.92
14	A	1541	1474	5.77
15	A	1510	1444	10.39
16	A	1457	1394	3.52
17	A	1406	1345	39.32
18	A	1378	1318	97.35
19	A	1364	1305	33.67
20	A	1296	1240	44.43
21	A	1285	1229	0.82
22	A	1156	1106	2.97
23	A	1145	1095	3.88
24	A	1099	1051	0.40
25	A	1058	1012	1.19
26	A	943	902	5.10
27	A	923	883	2.63
28	A	838	802	3.89
29	A	767	733	27.66
30	A	673	644	69.63
31	A	614	588	10.82
32	A	534	511	148.48
33	A	502	481	92.84
34	A	436	417	1.86
35	A	354	339	4.15
36	A	244	233	0.13
37	A	193	184	9.01
38	A	100	96	0.08
39	A	44	42	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	-2.717	-0.232	0.023
H2	-2.828	-0.768	0.972
H3	-3.514	0.514	-0.041
H4	-2.857	-0.951	-0.791
C5	-1.338	0.431	-0.067
H6	-1.239	0.982	-1.007
H7	-1.205	1.164	0.734
C8	-0.208	-0.594	0.025
H9	-0.264	-1.305	-0.809
H10	-0.298	-1.173	0.954
N11	2.214	-0.750	-0.019
H12	3.148	-0.360	-0.020
H13	2.102	-1.753	-0.040
C14	1.149	0.102	0.010
O15	1.268	1.332	0.030

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0952	1.0937	1.0952	1.5330	2.1730	2.1776	2.5355	2.8043	2.7576	4.9589	5.8668	5.0537	3.8807	4.2816
H2	1.0952		1.7722	1.7726	2.1765	3.0830	2.5344	2.7918	3.1682	2.5626	5.1391	6.0717	5.1283	4.1833	4.6988
H3	1.0937	1.7722		1.7722	2.1778	2.5160	2.5213	3.4879	3.8033	3.7658	5.8664	6.7194	6.0564	4.6817	4.8525
H4	1.0952	1.7726	1.7722		2.1780	2.5307	3.0870	2.7952	2.6178	3.1055	5.1339	6.0832	5.0792	4.2191	4.7862
C5	1.5330	2.1765	2.1778	2.1780		1.0941	1.0935	1.5290	2.1727	2.1673	3.7441	4.5558	4.0751	2.5101	2.7594
H6	2.1730	3.0830	2.5160	2.5307	1.0941		1.7509	2.1473	2.4940	3.0615	3.9872	4.6923	4.4242	2.7403	2.7352
H7	2.1776	2.5344	2.5213	3.0870	1.0935	1.7509		2.1418	3.0597	2.5160	3.9902	4.6734	4.4769	2.6820	2.5770
C8	2.5355	2.7918	3.4879	2.7952	1.5290	2.1473	2.1418		1.0972	1.0982	2.4275	3.3641	2.5849	1.5248	2.4267
H9	2.8043	3.1682	3.8033	2.6178	2.1727	2.4940	3.0597	1.0972		1.7682	2.6591	3.6265	2.5271	2.1551	3.1629
H10	2.7576	2.5626	3.7658	3.1055	2.1673	3.0615	2.5160	1.0982	1.7682		2.7270	3.6718	2.6614	2.1468	3.0954
N11	4.9589	5.1391	5.8664	5.1339	3.7441	3.9872	3.9902	2.4275	2.6591	2.7270		1.0116	1.0097	1.3644	2.2877
H12	5.8668	6.0717	6.7194	6.0832	4.5558	4.6923	4.6734	3.3641	3.6265	3.6718	1.0116		1.7419	2.0519	2.5302
H13	5.0537	5.1283	6.0564	5.0792	4.0751	4.4242	4.4769	2.5849	2.5271	2.6614	1.0097	1.7419		2.0860	3.1969
C14	3.8807	4.1833	4.6817	4.2191	2.5101	2.7403	2.6820	1.5248	2.1551	2.1468	1.3644	2.0519	2.0860		1.2364
O15	4.2816	4.6988	4.8525	4.7862	2.7594	2.7352	2.5770	2.4267	3.1629	3.0954	2.2877	2.5302	3.1969	1.2364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.498	C1	C5	H7	110.896
C1	C5	C8	111.797	H2	C1	H3	108.122
H2	C1	H4	108.052	H2	C1	C5	110.710
H3	C1	H4	108.117	H3	C1	C5	110.898
H4	C1	C5	110.830	C5	C8	H9	110.571
C5	C8	H10	110.087	C5	C8	C14	110.565
H6	C5	H7	106.328	H6	C5	C8	108.764
H7	C5	C8	108.371	C8	C14	N11	114.207
C8	C14	O15	122.667	H9	C8	H10	107.297
H9	C8	C14	109.473	H10	C8	C14	108.773
N11	C14	O15	123.126	H12	N11	H13	119.037
H12	N11	C14	118.704	H13	N11	C14	122.259

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/3-21G

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	-0.607
2	H	0.200
3	H	0.209
4	H	0.199
5	C	-0.411
6	H	0.225
7	H	0.232
8	C	-0.517
9	H	0.222
10	H	0.230
11	N	-0.791
12	H	0.331
13	H	0.325
14	C	0.659
15	O	-0.507

	x	y	z	Total
	0.655	-3.542	-0.048	3.602
CHELPG
AIM
ESP

	x	y	z
x	8.261	-0.345	-0.031
y	-0.345	7.383	0.026
z	-0.031	0.026	5.033

<r²>	215.603
(<r²>)^1/2	14.683

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)