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	hartrees
Energy at 0K	-248.232251
Energy at 298.15K	-248.240127
Nuclear repulsion energy	177.542265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3611	25.14
2	A	3518	3469	18.98
3	A	3094	3051	12.31
4	A	3077	3035	24.93
5	A	3012	2971	18.61
6	A	3000	2959	23.62
7	A	2969	2929	19.49
8	A	1755	1731	233.59
9	A	1569	1547	105.70
10	A	1471	1451	8.97
11	A	1457	1437	7.60
12	A	1428	1409	5.01
13	A	1370	1351	4.53
14	A	1362	1343	71.93
15	A	1255	1238	49.80
16	A	1243	1226	24.42
17	A	1090	1075	1.68
18	A	1063	1049	0.33
19	A	1036	1022	1.54
20	A	981	967	3.87
21	A	794	783	9.32
22	A	768	758	4.77
23	A	649	640	4.59
24	A	586	578	9.77
25	A	492	485	6.47
26	A	422	416	3.19
27	A	254	251	10.10
28	A	200	197	1.47
29	A	145	143	203.58
30	A	42	42	4.98

Atom	x (Å)	y (Å)	z (Å)
H1	-2.597	-0.056	-0.170
H2	-1.755	-1.586	-0.107
N3	-1.723	-0.573	-0.151
O4	-0.545	1.367	0.083
C5	-0.562	0.136	0.044
H6	0.744	-1.008	1.290
H7	0.600	-1.668	-0.344
C8	0.697	-0.723	0.222
H9	2.868	-0.533	0.095
H10	1.988	0.228	-1.258
H11	1.987	1.011	0.333
C12	1.964	0.035	-0.174

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7476	1.0158	2.5096	2.0552	3.7687	3.5845	3.3834	5.4921	4.7211	4.7336	4.5621
H2	1.7476		1.0144	3.1971	2.1002	2.9211	2.3686	2.6202	4.7460	4.3165	4.5766	4.0582
N3	1.0158	1.0144		2.2818	1.3741	2.8902	2.5751	2.4528	4.5977	3.9550	4.0632	3.7372
O4	2.5096	3.1971	2.2818		1.2323	2.9602	3.2715	2.4353	3.9065	3.0846	2.5697	2.8526
C5	2.0552	2.1002	1.3741	1.2323		2.1374	2.1797	1.5340	3.4948	2.8647	2.7108	2.5375
H6	3.7687	2.9211	2.8902	2.9602	2.1374		1.7677	1.1069	2.4828	3.0937	2.5569	2.1730
H7	3.5845	2.3686	2.5751	3.2715	2.1797	1.7677		1.1051	2.5736	2.5215	3.0915	2.1886
C8	3.3834	2.6202	2.4528	2.4353	1.5340	1.1069	1.1051		2.1832	2.1825	2.1644	1.5292
H9	5.4921	4.7460	4.5977	3.9065	3.4948	2.4828	2.5736	2.1832		1.7846	1.7933	1.1010
H10	4.7211	4.3165	3.9550	3.0846	2.8647	3.0937	2.5215	2.1825	1.7846		1.7738	1.1015
H11	4.7336	4.5766	4.0632	2.5697	2.7108	2.5569	3.0915	2.1644	1.7933	1.7738		1.0999
C12	4.5621	4.0582	3.7372	2.8526	2.5375	2.1730	2.1886	1.5292	1.1010	1.1015	1.0999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.815	H1	N3	C5	117.837
H2	N3	C5	122.396	N3	C5	O4	122.099
N3	C5	C8	114.904	O4	C5	C8	122.994
C5	C8	H6	106.951	C5	C8	H7	110.311
C5	C8	C12	111.867	H6	C8	H7	106.099
H6	C8	C12	110.007	H7	C8	C12	111.351
C8	C12	H9	111.163	C8	C12	H10	111.078
C8	C12	H11	109.742	H9	C12	H10	108.246
H9	C12	H11	109.140	H10	C12	H11	107.370

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: PBEPBE/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	H	0.275
2	H	0.266
3	N	-0.591
4	O	-0.469
5	C	0.530
6	H	0.146
7	H	0.114
8	C	-0.306
9	H	0.111
10	H	0.130
11	H	0.152
12	C	-0.359

	x	y	z	Total
	-1.000	-3.361	0.092	3.508
CHELPG
AIM
ESP

	x	y	z
x	7.569	0.355	0.220
y	0.355	6.769	0.039
z	0.220	0.039	4.522

<r²>	128.755
(<r²>)^1/2	11.347

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)