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	hartrees
Energy at 0K	-287.624234
Energy at 298.15K	-287.634938
Nuclear repulsion energy	238.306245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3603	29.19
2	A	3633	3465	33.89
3	A	3148	3002	36.52
4	A	3145	3000	55.03
5	A	3119	2975	2.00
6	A	3089	2946	17.98
7	A	3075	2933	23.33
8	A	3054	2913	31.39
9	A	3042	2901	13.29
10	A	1746	1666	273.30
11	A	1671	1594	90.16
12	A	1549	1477	10.39
13	A	1541	1470	9.67
14	A	1537	1465	3.56
15	A	1508	1438	9.52
16	A	1456	1389	1.82
17	A	1437	1370	118.82
18	A	1394	1330	31.99
19	A	1340	1278	30.29
20	A	1312	1251	21.24
21	A	1274	1215	2.65
22	A	1162	1108	1.31
23	A	1146	1093	6.47
24	A	1105	1054	1.25
25	A	1085	1034	1.09
26	A	956	912	3.18
27	A	911	869	3.44
28	A	869	829	4.40
29	A	770	735	23.54
30	A	698	665	111.00
31	A	623	594	49.91
32	A	552	526	139.04
33	A	512	488	53.79
34	A	430	410	1.95
35	A	346	330	2.88
36	A	238	227	0.21
37	A	184	176	8.50
38	A	84	80	1.73
39	A	37	35	3.42

Atom	x (Å)	y (Å)	z (Å)
C1	-2.724	-0.199	0.045
H2	-2.855	-0.373	1.119
H3	-3.514	0.484	-0.279
H4	-2.882	-1.155	-0.467
C5	-1.342	0.375	-0.255
H6	-1.243	0.577	-1.328
H7	-1.203	1.337	0.246
C8	-0.214	-0.555	0.186
H9	-0.244	-1.497	-0.377
H10	-0.353	-0.821	1.243
N11	2.199	-0.762	-0.115
H12	3.128	-0.379	-0.175
H13	2.077	-1.757	-0.179
C14	1.149	0.095	0.050
O15	1.311	1.328	0.107

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.0954	1.0935	1.0955	1.5266	2.1638	2.1716	2.5399	2.8304	2.7292	4.9575	5.8592	5.0525	3.8847	4.3150
H2	1.0954		1.7673	1.7682	2.1759	3.0799	2.5326	2.8070	3.2114	2.5451	5.2161	6.1209	5.2839	4.1703	4.6117
H3	1.0935	1.7673		1.7670	2.1745	2.5030	2.5183	3.4913	3.8240	3.7439	5.8489	6.6984	6.0240	4.6907	4.9129
H4	1.0955	1.7682	1.7670		2.1809	2.5351	3.0884	2.8117	2.6610	3.0715	5.1078	6.0666	5.0035	4.2519	4.9065
C5	1.5266	2.1759	2.1745	2.1809		1.0961	1.0940	1.5277	2.1732	2.1579	3.7213	4.5340	4.0299	2.5256	2.8422
H6	2.1638	3.0799	2.5030	2.5351	1.0961		1.7486	2.1526	2.4902	3.0594	3.8869	4.6204	4.2175	2.8025	3.0242
H7	2.1716	2.5326	2.5183	3.0884	1.0940	1.7486		2.1367	3.0560	2.5255	4.0134	4.6779	4.5291	2.6675	2.5178
C8	2.5399	2.8070	3.4913	2.8117	1.5277	2.1526	2.1367		1.0971	1.0993	2.4395	3.3655	2.6120	1.5159	2.4244
H9	2.8304	3.2114	3.8240	2.6610	2.1732	2.4902	3.0560	1.0971		1.7588	2.5646	3.5582	2.3442	2.1581	3.2608
H10	2.7292	2.5451	3.7439	3.0715	2.1579	3.0594	2.5255	1.0993	1.7588		2.8908	3.7843	2.9666	2.1256	2.9459
N11	4.9575	5.2161	5.8489	5.1078	3.7213	3.8869	4.0134	2.4395	2.5646	2.8908		1.0066	1.0045	1.3645	2.2814
H12	5.8592	6.1209	6.6984	6.0666	4.5340	4.6204	4.6779	3.3655	3.5582	3.7843	1.0066		1.7323	2.0472	2.5096
H13	5.0525	5.2839	6.0240	5.0035	4.0299	4.2175	4.5291	2.6120	2.3442	2.9666	1.0045	1.7323		2.0835	3.1914
C14	3.8847	4.1703	4.6907	4.2519	2.5256	2.8025	2.6675	1.5159	2.1581	2.1256	1.3645	2.0472	2.0835		1.2453
O15	4.3150	4.6117	4.9129	4.9065	2.8422	3.0242	2.5178	2.4244	3.2608	2.9459	2.2814	2.5096	3.1914	1.2453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.103	C1	C5	H7	110.848
C1	C5	C8	112.521	H2	C1	H3	107.682
H2	C1	H4	107.620	H2	C1	C5	111.106
H3	C1	H4	107.651	H3	C1	C5	111.103
H4	C1	C5	111.497	C5	C8	H9	110.705
C5	C8	H10	109.370	C5	C8	C14	112.151
H6	C5	H7	105.958	H6	C5	C8	109.142
H7	C5	C8	108.031	C8	C14	N11	115.656
C8	C14	O15	122.506	H9	C8	H10	106.404
H9	C8	C14	110.325	H10	C8	C14	107.671
N11	C14	O15	121.827	H12	N11	H13	118.941
H12	N11	C14	118.626	H13	N11	C14	122.433

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B1B95/6-31G

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	-0.463
2	H	0.150
3	H	0.157
4	H	0.146
5	C	-0.285
6	H	0.160
7	H	0.191
8	C	-0.373
9	H	0.152
10	H	0.189
11	N	-0.761
12	H	0.346
13	H	0.337
14	C	0.525
15	O	-0.472

	x	y	z	Total
	0.307	-3.861	-0.214	3.879
CHELPG
AIM
ESP

	x	y	z
x	8.699	-0.380	-0.184
y	-0.380	7.887	0.118
z	-0.184	0.118	5.496

<r²>	216.916
(<r²>)^1/2	14.728

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)