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	hartrees
Energy at 0K	-287.755278
Energy at 298.15K	-287.765582
Nuclear repulsion energy	238.447436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3596	33.94
2	A	3583	3458	30.04
3	A	3125	3015	32.19
4	A	3122	3012	48.56
5	A	3098	2990	1.21
6	A	3066	2959	12.99
7	A	3062	2955	16.55
8	A	3035	2928	32.00
9	A	3022	2916	16.80
10	A	1811	1748	273.61
11	A	1593	1537	122.27
12	A	1479	1428	6.01
13	A	1469	1418	7.00
14	A	1461	1410	3.25
15	A	1438	1388	5.00
16	A	1414	1365	83.96
17	A	1397	1348	4.44
18	A	1348	1301	31.08
19	A	1313	1267	5.20
20	A	1247	1203	44.04
21	A	1235	1191	0.92
22	A	1140	1100	0.33
23	A	1101	1062	1.00
24	A	1088	1049	0.10
25	A	1060	1023	2.69
26	A	938	906	2.06
27	A	883	852	0.59
28	A	846	816	3.53
29	A	751	724	7.80
30	A	635	613	5.74
31	A	620	599	15.30
32	A	503	485	7.59
33	A	431	416	1.48
34	A	343	331	2.96
35	A	248	239	1.07
36	A	228	220	188.50
37	A	179	173	9.09
38	A	98	94	0.29
39	A	23	22	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	2.730	-0.230	0.022
H2	2.873	-1.021	-0.733
H3	3.539	0.504	-0.111
H4	2.865	-0.694	1.014
C5	1.361	0.427	-0.105
H6	1.246	1.233	0.637
H7	1.264	0.918	-1.088
C8	0.213	-0.559	0.069
H9	0.299	-1.076	1.043
H10	0.257	-1.355	-0.697
N11	-2.210	-0.762	-0.086
H12	-3.141	-0.377	0.021
H13	-2.089	-1.756	0.054
C14	-1.157	0.105	0.019
O15	-1.315	1.313	0.054

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1030	1.1010	1.1031	1.5239	2.1720	2.1676	2.5384	2.7687	2.8095	4.9697	5.8723	5.0546	3.9007	4.3288
H2	1.1030		1.7768	1.7769	2.1861	3.0988	2.5449	2.8162	3.1277	2.6370	5.1309	6.0952	5.0775	4.2510	4.8586
H3	1.1010	1.7768		1.7769	2.1796	2.5191	2.5096	3.4964	3.7852	3.8166	5.8871	6.7389	6.0671	4.7143	4.9232
H4	1.1031	1.7769	1.7769		2.1845	2.5445	3.0950	2.8183	2.5940	3.1875	5.1931	6.0952	5.1563	4.2190	4.7347
C5	1.5239	2.1861	2.1796	2.1845		1.1014	1.1027	1.5232	2.1694	2.1776	3.7639	4.5745	4.0855	2.5409	2.8227
H6	2.1720	3.0988	2.5191	2.5445	1.1014		1.7532	2.1453	2.5287	3.0745	4.0561	4.7137	4.5165	2.7258	2.6278
H7	2.1676	2.5449	2.5096	3.0950	1.1027	1.7532		2.1508	3.0744	2.5167	3.9877	4.7238	4.4386	2.7836	2.8480
C8	2.5384	2.8162	3.4964	2.8183	1.5232	2.1453	2.1508		1.1067	1.1048	2.4367	3.3592	2.5946	1.5229	2.4166
H9	2.7687	3.1277	3.7852	2.5940	2.1694	2.5287	3.0744	1.1067		1.7628	2.7695	3.6560	2.6727	2.1362	3.0482
H10	2.8095	2.6370	3.8166	3.1875	2.1776	3.0745	2.5167	1.1048	1.7628		2.6104	3.6084	2.4962	2.1545	3.1865
N11	4.9697	5.1309	5.8871	5.1931	3.7639	4.0561	3.9877	2.4367	2.7695	2.6104		1.0129	1.0108	1.3684	2.2648
H12	5.8723	6.0952	6.7389	6.0952	4.5745	4.7137	4.7238	3.3592	3.6560	3.6084	1.0129		1.7347	2.0418	2.4886
H13	5.0546	5.0775	6.0671	5.1563	4.0855	4.5165	4.4386	2.5946	2.6727	2.4962	1.0108	1.7347		2.0815	3.1654
C14	3.9007	4.2510	4.7143	4.2190	2.5409	2.7258	2.7836	1.5229	2.1362	2.1545	1.3684	2.0418	2.0815		1.2194
O15	4.3288	4.8586	4.9232	4.7347	2.8227	2.6278	2.8480	2.4166	3.0482	3.1865	2.2648	2.4886	3.1654	1.2194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.619	C1	C5	H7	110.196
C1	C5	C8	112.831	H2	C1	H3	107.442
H2	C1	H4	107.307	H2	C1	C5	111.644
H3	C1	H4	107.455	H3	C1	C5	111.251
H4	C1	C5	111.514	C5	C8	H9	110.151
C5	C8	H10	110.907	C5	C8	C14	113.056
H6	C5	H7	105.392	H6	C5	C8	108.584
H7	C5	C8	108.931	C8	C14	N11	114.760
C8	C14	O15	123.203	H9	C8	H10	105.704
H9	C8	C14	107.597	H10	C8	C14	109.112
N11	C14	O15	122.033	H12	N11	H13	118.008
H12	N11	C14	117.277	H13	N11	C14	121.324

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: B3PW91/cc-pVDZ

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	-0.075
2	H	0.037
3	H	0.041
4	H	0.038
5	C	-0.089
6	H	0.053
7	H	0.045
8	C	-0.097
9	H	0.058
10	H	0.048
11	N	-0.125
12	H	0.112
13	H	0.104
14	C	0.123
15	O	-0.273

	x	y	z	Total
	-0.402	-3.426	0.313	3.463
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	217.701
(<r²>)^1/2	14.755

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)