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	hartrees
Energy at 0K	-287.588715
Energy at 298.15K	-287.598834
Nuclear repulsion energy	237.833279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3614	24.45
2	A	3502	3478	19.07
3	A	3035	3014	34.57
4	A	3032	3011	46.24
5	A	3009	2988	1.60
6	A	2982	2962	17.41
7	A	2970	2950	29.67
8	A	2959	2938	24.74
9	A	2945	2924	12.44
10	A	1718	1706	260.22
11	A	1556	1545	102.69
12	A	1458	1448	7.38
13	A	1449	1439	7.53
14	A	1442	1432	2.16
15	A	1409	1399	7.77
16	A	1364	1354	1.60
17	A	1354	1345	74.55
18	A	1315	1306	21.89
19	A	1275	1266	32.59
20	A	1223	1215	30.55
21	A	1206	1198	6.87
22	A	1100	1092	0.99
23	A	1078	1070	1.83
24	A	1043	1036	0.72
25	A	1023	1016	2.90
26	A	906	900	2.53
27	A	856	850	0.85
28	A	820	815	4.23
29	A	727	722	4.64
30	A	656	651	2.79
31	A	595	591	10.72
32	A	507	504	5.54
33	A	410	407	2.04
34	A	331	329	1.88
35	A	243	241	0.17
36	A	181	179	7.15
37	A	156	155	162.46
38	A	91	90	2.06
39	A	40	39	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.735	-0.186	0.045
H2	-2.879	-0.247	1.134
H3	-3.525	0.463	-0.359
H4	-2.894	-1.194	-0.366
C5	-1.347	0.352	-0.301
H6	-1.240	0.443	-1.393
H7	-1.212	1.366	0.102
C8	-0.219	-0.528	0.241
H9	-0.250	-1.530	-0.217
H10	-0.359	-0.678	1.326
N11	2.181	-0.778	-0.156
H12	3.128	-0.417	-0.199
H13	2.037	-1.779	-0.155
C14	1.159	0.107	0.061
O15	1.348	1.318	0.119

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	N11	H12	H13	C14	O15
C1		1.1005	1.0988	1.1007	1.5277	2.1671	2.1750	2.5464	2.8376	2.7437	4.9561	5.8723	5.0347	3.9046	4.3516
H2	1.1005		1.7745	1.7744	2.1820	3.0895	2.5384	2.8193	3.2222	2.5631	5.2489	6.1547	5.3075	4.1924	4.6197
H3	1.0988	1.7745		1.7738	2.1809	2.5077	2.5251	3.5023	3.8363	3.7628	5.8430	6.7122	5.9999	4.7153	4.9697
H4	1.1007	1.7744	1.7738		2.1879	2.5435	3.0988	2.8224	2.6694	3.0907	5.0966	6.0737	4.9697	4.2776	4.9536
C5	1.5277	2.1820	2.1809	2.1879		1.1015	1.0990	1.5294	2.1799	2.1639	3.7080	4.5417	4.0017	2.5436	2.8936
H6	2.1671	3.0895	2.5077	2.5435	1.1015		1.7570	2.1573	2.5010	3.0700	3.8377	4.6091	4.1483	2.8249	3.1224
H7	2.1750	2.5384	2.5251	3.0988	1.0990	1.7570		2.1420	3.0675	2.5300	4.0216	4.7008	4.5282	2.6838	2.5598
C8	2.5464	2.8193	3.5023	2.8224	1.5294	2.1573	2.1420		1.1022	1.1043	2.4462	3.3775	2.6100	1.5278	2.4243
H9	2.8376	3.2222	3.8363	2.6694	2.1799	2.5010	3.0675	1.1022		1.7659	2.5454	3.5559	2.3009	2.1771	3.2824
H10	2.7437	2.5631	3.7628	3.0907	2.1639	3.0700	2.5300	1.1043	1.7659		2.9433	3.8148	3.0242	2.1265	2.8908
N11	4.9561	5.2489	5.8430	5.0966	3.7080	3.8377	4.0216	2.4462	2.5454	2.9433		1.0135	1.0113	1.3699	2.2724
H12	5.8723	6.1547	6.7122	6.0737	4.5417	4.6091	4.7008	3.3775	3.5559	3.8148	1.0135		1.7451	2.0542	2.5060
H13	5.0347	5.3075	5.9999	4.9697	4.0017	4.1483	4.5282	2.6100	2.3009	3.0242	1.0113	1.7451		2.0916	3.1843
C14	3.9046	4.1924	4.7153	4.2776	2.5436	2.8249	2.6838	1.5278	2.1771	2.1265	1.3699	2.0542	2.0916		1.2270
O15	4.3516	4.6197	4.9697	4.9536	2.8936	3.1224	2.5598	2.4243	3.2824	2.8908	2.2724	2.5060	3.1843	1.2270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.963	C1	C5	H7	110.734
C1	C5	C8	112.804	H2	C1	H3	107.588
H2	C1	H4	107.442	H2	C1	C5	111.202
H3	C1	H4	107.510	H3	C1	C5	111.222
H4	C1	C5	111.669	C5	C8	H9	110.816
C5	C8	H10	109.429	C5	C8	C14	112.608
H6	C5	H7	105.967	H6	C5	C8	109.083
H7	C5	C8	108.036	C8	C14	N11	115.065
C8	C14	O15	122.927	H9	C8	H10	106.316
H9	C8	C14	110.705	H10	C8	C14	106.681
N11	C14	O15	122.003	H12	N11	H13	119.058
H12	N11	C14	118.287	H13	N11	C14	122.171

All results from a given calculation for C₄H₉NO (Butanamide)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.294
2	H	0.089
3	H	0.099
4	H	0.085
5	C	-0.141
6	H	0.084
7	H	0.103
8	C	-0.176
9	H	0.071
10	H	0.102
11	N	-0.188
12	H	0.147
13	H	0.145
14	C	0.177
15	O	-0.303

	x	y	z	Total
	0.315	-3.464	-0.131	3.481
CHELPG
AIM
ESP

	x	y	z
x	11.256	-0.411	-0.239
y	-0.411	9.219	0.035
z	-0.239	0.035	7.124

<r²>	218.542
(<r²>)^1/2	14.783

All results from a given calculation for C4H9NO (Butanamide)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉NO (Butanamide)