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	hartrees
Energy at 0K	-287.784142
Energy at 298.15K	-287.794445
Nuclear repulsion energy	239.670112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3611	35.32
2	A	3622	3477	34.74
3	A	3123	2998	45.09
4	A	3121	2996	44.66
5	A	3096	2973	4.91
6	A	3070	2948	18.14
7	A	3060	2938	23.18
8	A	3039	2917	30.45
9	A	3029	2908	14.64
10	A	1812	1740	303.96
11	A	1618	1553	132.16
12	A	1503	1444	7.86
13	A	1495	1435	8.30
14	A	1488	1429	3.26
15	A	1459	1401	8.81
16	A	1418	1362	81.94
17	A	1406	1350	3.58
18	A	1359	1305	41.41
19	A	1324	1271	17.38
20	A	1258	1208	38.18
21	A	1244	1194	3.01
22	A	1140	1094	0.60
23	A	1112	1068	1.68
24	A	1085	1042	0.56
25	A	1060	1018	2.46
26	A	936	899	2.56
27	A	886	850	0.80
28	A	848	815	3.38
29	A	746	717	6.70
30	A	662	636	5.42
31	A	615	591	13.34
32	A	515	495	5.61
33	A	422	405	1.80
34	A	341	327	3.08
35	A	245	235	0.47
36	A	203	195	200.26
37	A	185	178	7.97
38	A	92	89	0.65
39	A	32	31	3.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.717	-0.209	0.041
H2	-2.846	-0.458	1.097
H3	-3.511	0.487	-0.233
H4	-2.870	-1.126	-0.535
C5	-1.344	0.391	-0.218
H6	-1.248	0.667	-1.272
H7	-1.214	1.317	0.344
C8	-0.213	-0.552	0.154
H9	-0.243	-1.460	-0.457
H10	-0.329	-0.879	1.194
N11	2.192	-0.756	-0.114
H12	3.125	-0.381	-0.112
H13	2.067	-1.751	-0.107
C14	1.151	0.106	0.041
O15	1.308	1.308	0.096

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0930	1.0911	1.0930	1.5204	2.1562	2.1631	2.5303	2.8167	2.7356	4.9419	5.8464	5.0284	3.8807	4.3019
H2	1.0930		1.7623	1.7630	2.1698	3.0714	2.5263	2.7990	3.1930	2.5544	5.1904	6.0928	5.2211	4.1726	4.6240
H3	1.0911	1.7623		1.7619	2.1686	2.4967	2.5090	3.4799	3.8109	3.7458	5.8383	6.6935	6.0116	4.6854	4.8995
H4	1.0930	1.7630	1.7619		2.1744	2.5274	3.0789	2.8042	2.6491	3.0836	5.0929	6.0555	4.9944	4.2445	4.8760
C5	1.5204	2.1698	2.1686	2.1744		1.0932	1.0910	1.5199	2.1676	2.1542	3.7195	4.5368	4.0299	2.5249	2.8241
H6	2.1562	3.0714	2.4967	2.5274	1.0932		1.7423	2.1425	2.4896	3.0520	3.8985	4.6436	4.2649	2.7914	2.9691
H7	2.1631	2.5263	2.5090	3.0789	1.0910	1.7423		2.1293	3.0493	2.5156	4.0139	4.6820	4.5149	2.6743	2.5348
C8	2.5303	2.7990	3.4799	2.8042	1.5199	2.1425	2.1293		1.0947	1.0965	2.4282	3.3524	2.5887	1.5184	2.4033
H9	2.8167	3.1930	3.8109	2.6491	2.1676	2.4896	3.0493	1.0947		1.7526	2.5581	3.5534	2.3542	2.1553	3.2209
H10	2.7356	2.5544	3.7458	3.0836	2.1542	3.0520	2.5156	1.0965	1.7526		2.8425	3.7255	2.8624	2.1185	2.9436
N11	4.9419	5.1904	5.8383	5.0929	3.7195	3.8985	4.0139	2.4282	2.5581	2.8425		1.0053	1.0031	1.3609	2.2549
H12	5.8464	6.0928	6.6935	6.0555	4.5368	4.6436	4.6820	3.3524	3.5534	3.7255	1.0053		1.7311	2.0391	2.4891
H13	5.0284	5.2211	6.0116	4.9944	4.0299	4.2649	4.5149	2.5887	2.3542	2.8624	1.0031	1.7311		2.0765	3.1582
C14	3.8807	4.1726	4.6854	4.2445	2.5249	2.7914	2.6743	1.5184	2.1553	2.1185	1.3609	2.0391	2.0765		1.2129
O15	4.3019	4.6240	4.8995	4.8760	2.8241	2.9691	2.5348	2.4033	3.2209	2.9436	2.2549	2.4891	3.1582	1.2129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.101	C1	C5	H7	110.781
C1	C5	C8	112.665	H2	C1	H3	107.585
H2	C1	H4	107.513	H2	C1	C5	111.200
H3	C1	H4	107.550	H3	C1	C5	111.221
H4	C1	C5	111.571	C5	C8	H9	110.957
C5	C8	H10	109.782	C5	C8	C14	112.412
H6	C5	H7	105.820	H6	C5	C8	109.059
H7	C5	C8	108.161	C8	C14	N11	114.876
C8	C14	O15	122.875	H9	C8	H10	106.230
H9	C8	C14	110.084	H10	C8	C14	107.117
N11	C14	O15	122.246	H12	N11	H13	119.076
H12	N11	C14	118.253	H13	N11	C14	122.167

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/6-311G**

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	-0.336
2	H	0.117
3	H	0.126
4	H	0.114
5	C	-0.273
6	H	0.135
7	H	0.153
8	C	-0.324
9	H	0.133
10	H	0.156
11	N	-0.479
12	H	0.237
13	H	0.231
14	C	0.374
15	O	-0.364

	x	y	z	Total
	0.388	-3.525	-0.033	3.546
CHELPG
AIM
ESP

	x	y	z
x	9.798	-0.359	-0.138
y	-0.359	8.389	0.031
z	-0.138	0.031	6.312

<r²>	215.668
(<r²>)^1/2	14.686

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)