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	hartrees
Energy at 0K	-248.627763
Energy at 298.15K	-248.635931
HF Energy	-248.627763
Nuclear repulsion energy	178.568519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3593	36.17
2	A	3587	3463	34.39
3	A	3128	3019	15.51
4	A	3104	2997	30.17
5	A	3059	2953	20.09
6	A	3044	2939	25.28
7	A	3025	2921	18.68
8	A	1765	1704	321.69
9	A	1624	1568	104.20
10	A	1510	1458	11.51
11	A	1499	1447	7.88
12	A	1473	1422	6.88
13	A	1418	1369	7.99
14	A	1402	1353	62.47
15	A	1300	1255	46.91
16	A	1282	1238	72.97
17	A	1126	1087	2.35
18	A	1104	1065	0.83
19	A	1055	1019	8.14
20	A	1009	974	1.89
21	A	819	790	6.55
22	A	788	761	3.43
23	A	677	653	4.75
24	A	599	578	9.71
25	A	519	501	7.30
26	A	437	422	2.68
27	A	261	252	8.56
28	A	233	225	203.76
29	A	212	204	5.11
30	A	42	41	3.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.958	0.032	-0.220
C2	-0.705	-0.678	0.287
C3	0.565	0.136	0.056
O4	0.584	1.353	0.091
N5	1.694	-0.598	-0.167
H6	-2.853	-0.531	0.048
H7	-2.029	1.030	0.211
H8	-1.936	0.140	-1.306
H9	-0.608	-1.668	-0.166
H10	-0.779	-0.837	1.368
H11	1.689	-1.602	-0.190
H12	2.571	-0.113	-0.266

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5266	2.5395	2.8812	3.7063	1.0913	1.0893	1.0916	2.1718	2.1606	3.9960	4.5317
C2	1.5266		1.5256	2.4132	2.4430	2.1666	2.1624	2.1734	1.0937	1.0955	2.6099	3.3702
C3	2.5395	1.5256		1.2175	1.3657	3.4824	2.7477	2.8478	2.1635	2.1152	2.0850	2.0477
O4	2.8812	2.4132	1.2175		2.2599	3.9199	2.6355	3.1265	3.2582	2.8782	3.1678	2.4956
N5	3.7063	2.4430	1.3657	2.2599		4.5530	4.0812	3.8760	2.5387	2.9208	1.0046	1.0072
H6	1.0913	2.1666	3.4824	3.9199	4.5530		1.7729	1.7678	2.5260	2.4779	4.6726	5.4498
H7	1.0893	2.1624	2.7477	2.6355	4.0812	1.7729		1.7610	3.0730	2.5277	4.5730	4.7643
H8	1.0916	2.1734	2.8478	3.1265	3.8760	1.7678	1.7610		2.5170	3.0737	4.1740	4.6331
H9	2.1718	1.0937	2.1635	3.2582	2.5387	2.5260	3.0730	2.5170		1.7536	2.2976	3.5407
H10	2.1606	1.0955	2.1152	2.8782	2.9208	2.4779	2.5277	3.0737	1.7536		3.0173	3.7972
H11	3.9960	2.6099	2.0850	3.1678	1.0046	4.6726	4.5730	4.1740	2.2976	3.0173		1.7329
H12	4.5317	3.3702	2.0477	2.4956	1.0072	5.4498	4.7643	4.6331	3.5407	3.7972	1.7329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.707	H1	N3	C5	141.413
H2	N3	C5	115.218	N3	C5	O4	27.202
N3	C5	C8	33.988	O4	C5	C8	53.764
C5	C8	H6	100.858	C5	C8	H7	83.829
C5	C8	C12	8.990	H6	C8	H7	60.317
H6	C8	C12	108.173	H7	C8	C12	83.427
C8	C12	H9	32.513	C8	C12	H10	41.293
C8	C12	H11	63.971	H9	C12	H10	27.367
H9	C12	H11	33.265	H10	C12	H11	50.798

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/TZVP

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	-0.354
2	C	-0.251
3	C	0.243
4	O	-0.354
5	N	-0.393
6	H	0.118
7	H	0.142
8	H	0.114
9	H	0.105
10	H	0.145
11	H	0.239
12	H	0.245

	x	y	z	Total
	0.683	-3.734	-0.114	3.798
CHELPG
AIM
ESP

	x	y	z
x	7.996	-0.376	-0.208
y	-0.376	7.345	0.039
z	-0.208	0.039	5.452

<r²>	128.490
(<r²>)^1/2	11.335

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)