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	hartrees
Energy at 0K	-246.859301
Energy at 298.15K	-246.867669
Nuclear repulsion energy	176.911213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3571	3538	17.65
2	A	3435	3404	13.66
3	A	3085	3057	10.07
4	A	3071	3043	25.59
5	A	3019	2992	13.90
6	A	2999	2972	21.67
7	A	2974	2947	14.66
8	A	1701	1685	169.75
9	A	1616	1601	67.26
10	A	1528	1514	10.05
11	A	1508	1494	13.22
12	A	1471	1458	9.53
13	A	1410	1397	28.79
14	A	1340	1328	66.01
15	A	1289	1277	14.99
16	A	1272	1260	74.14
17	A	1103	1093	3.88
18	A	1095	1085	1.48
19	A	1044	1034	2.77
20	A	1000	991	3.12
21	A	823	815	19.88
22	A	756	749	7.61
23	A	667	661	36.81
24	A	590	584	17.61
25	A	507	502	53.53
26	A	464	459	187.75
27	A	437	433	7.10
28	A	272	269	11.78
29	A	176	175	1.34
30	A	64	63	1.71

Atom	x (Å)	y (Å)	z (Å)
H1	2.613	-0.024	0.165
H2	1.774	-1.572	0.144
N3	1.741	-0.553	0.102
O4	0.499	1.388	-0.067
C5	0.559	0.139	-0.033
H6	-0.709	-1.140	-1.216
H7	-0.585	-1.650	0.490
C8	-0.681	-0.769	-0.171
H9	-2.861	-0.505	-0.192
H10	-2.036	0.234	1.219
H11	-1.890	1.007	-0.377
C12	-1.958	0.034	0.137

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7615	1.0225	2.5533	2.0706	3.7668	3.6030	3.3947	5.5076	4.7747	4.6514	4.5715
H2	1.7615		1.0209	3.2304	2.1066	2.8636	2.3859	2.6027	4.7690	4.3520	4.5110	4.0629
N3	1.0225	1.0209		2.3105	1.3763	2.8427	2.6008	2.4470	4.6119	4.0166	3.9804	3.7448
O4	2.5533	3.2304	2.3105		1.2508	3.0279	3.2734	2.4610	3.8585	3.0677	2.4384	2.8122
C5	2.0706	2.1066	1.3763	1.2508		2.1547	2.1869	1.5434	3.4839	2.8825	2.6205	2.5242
H6	3.7668	2.8636	2.8427	3.0279	2.1547		1.7845	1.1086	2.4671	3.0950	2.5900	2.1834
H7	3.6030	2.3859	2.6008	3.2734	2.1869	1.7845		1.1057	2.6380	2.4877	3.0844	2.2011
C8	3.3947	2.6027	2.4470	2.4610	1.5434	1.1086	1.1057		2.1964	2.1854	2.1581	1.5392
H9	5.5076	4.7690	4.6119	3.8585	3.4839	2.4671	2.6380	2.1964		1.7937	1.8064	1.1023
H10	4.7747	4.3520	4.0166	3.0677	2.8825	3.0950	2.4877	2.1854	1.7937		1.7792	1.1034
H11	4.6514	4.5110	3.9804	2.4384	2.6205	2.5900	3.0844	2.1581	1.8064	1.7792		1.1024
C12	4.5715	4.0629	3.7448	2.8122	2.5242	2.1834	2.2011	1.5392	1.1023	1.1034	1.1024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.093	H1	N3	C5	118.611
H2	N3	C5	122.296	N3	C5	O4	123.094
N3	C5	C8	113.760	O4	C5	C8	123.130
C5	C8	H6	107.551	C5	C8	H7	110.194
C5	C8	C12	109.943	H6	C8	H7	107.400
H6	C8	C12	110.036	H7	C8	C12	111.603
C8	C12	H9	111.429	C8	C12	H10	110.496
C8	C12	H11	108.436	H9	C12	H10	108.826
H9	C12	H11	110.042	H10	C12	H11	107.534

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: PBEPBE/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	0.317
2	H	0.312
3	N	-0.733
4	O	-0.469
5	C	0.606
6	H	0.234
7	H	0.204
8	C	-0.518
9	H	0.194
10	H	0.209
11	H	0.231
12	C	-0.587

	x	y	z	Total
	1.332	-3.297	0.117	3.558
CHELPG
AIM
ESP

	x	y	z
x	6.886	-0.352	0.199
y	-0.352	6.184	-0.030
z	0.199	-0.030	3.855

<r²>	128.811
(<r²>)^1/2	11.349

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)