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	hartrees
Energy at 0K	-247.163761
Energy at 298.15K	-247.172189
Nuclear repulsion energy	177.794029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3528	23.06
2	A	3527	3403	21.98
3	A	3149	3039	13.77
4	A	3131	3021	26.63
5	A	3082	2974	14.03
6	A	3070	2962	20.03
7	A	3044	2937	15.33
8	A	1750	1689	196.55
9	A	1672	1613	71.09
10	A	1571	1515	8.66
11	A	1557	1502	10.43
12	A	1524	1471	9.79
13	A	1466	1415	18.90
14	A	1389	1340	53.18
15	A	1329	1283	6.32
16	A	1310	1264	125.26
17	A	1140	1100	2.61
18	A	1134	1094	2.53
19	A	1075	1037	4.66
20	A	1015	979	1.69
21	A	850	820	23.22
22	A	774	746	5.71
23	A	676	653	54.36
24	A	605	584	17.39
25	A	524	505	74.13
26	A	482	465	169.53
27	A	452	437	5.33
28	A	273	264	11.49
29	A	176	170	0.57
30	A	41	39	1.48

Atom	x (Å)	y (Å)	z (Å)
H1	2.607	-0.007	0.121
H2	1.792	-1.550	0.109
N3	1.746	-0.539	0.076
O4	0.490	1.376	-0.051
C5	0.559	0.139	-0.024
H6	-0.678	-1.219	-1.131
H7	-0.586	-1.593	0.595
C8	-0.674	-0.772	-0.127
H9	-2.846	-0.564	-0.133
H10	-2.025	0.367	1.141
H11	-1.945	0.927	-0.529
C12	-1.961	0.035	0.101

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7451	1.0139	2.5351	2.0588	3.7192	3.5969	3.3780	5.4881	4.7585	4.6920	4.5688
H2	1.7451		1.0119	3.2062	2.0949	2.7836	2.4273	2.5959	4.7479	4.3944	4.5280	4.0737
N3	1.0139	1.0119		2.2938	1.3705	2.7919	2.6107	2.4388	4.5968	4.0220	4.0168	3.7511
O4	2.5351	3.2062	2.2938		1.2391	3.0436	3.2228	2.4434	3.8599	2.9601	2.5208	2.7978
C5	2.0588	2.0949	1.3705	1.2391		2.1448	2.1662	1.5358	3.4788	2.8439	2.6728	2.5253
H6	3.7192	2.7836	2.7919	3.0436	2.1448		1.7683	1.0991	2.4749	3.0812	2.5635	2.1759
H7	3.5969	2.4273	2.6107	3.2228	2.1662	1.7683		1.0968	2.5878	2.4925	3.0758	2.1873
C8	3.3780	2.5959	2.4388	2.4434	1.5358	1.0991	1.0968		2.1827	2.1756	2.1596	1.5363
H9	5.4881	4.7479	4.5968	3.8599	3.4788	2.4749	2.5878	2.1827		1.7792	1.7876	1.0940
H10	4.7585	4.3944	4.0220	2.9601	2.8439	3.0812	2.4925	2.1756	1.7792		1.7639	1.0944
H11	4.6920	4.5280	4.0168	2.5208	2.6728	2.5635	3.0758	2.1596	1.7876	1.7639		1.0927
C12	4.5688	4.0737	3.7511	2.7978	2.5253	2.1759	2.1873	1.5363	1.0940	1.0944	1.0927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.953	H1	N3	C5	118.641
H2	N3	C5	122.406	N3	C5	O4	122.956
N3	C5	C8	113.979	O4	C5	C8	123.055
C5	C8	H6	107.821	C5	C8	H7	109.612
C5	C8	C12	110.576	H6	C8	H7	107.273
H6	C8	C12	110.200	H7	C8	C12	111.244
C8	C12	H9	111.048	C8	C12	H10	110.458
C8	C12	H11	109.299	H9	C12	H10	108.788
H9	C12	H11	109.664	H10	C12	H11	107.512

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/3-21G

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	0.316
2	H	0.309
3	N	-0.756
4	O	-0.503
5	C	0.657
6	H	0.218
7	H	0.196
8	C	-0.490
9	H	0.179
10	H	0.198
11	H	0.217
12	C	-0.540

	x	y	z	Total
	1.218	-3.396	0.080	3.609
CHELPG
AIM
ESP	-1.223	-3.376	0.066	3.591

	x	y	z
x	6.483	0.325	-0.123
y	0.325	6.023	-0.017
z	-0.123	-0.017	3.748

<r²>	128.237
(<r²>)^1/2	11.324

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)