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	hartrees
Energy at 0K	-45.948120
Energy at 298.15K	-45.956614
Nuclear repulsion energy	100.437991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3939	3558	32.76
2	A	3807	3439	38.11
3	A	3295	2977	39.52
4	A	3261	2946	57.72
5	A	3230	2918	29.68
6	A	3197	2889	25.07
7	A	3187	2879	45.94
8	A	1927	1741	423.06
9	A	1791	1618	106.18
10	A	1634	1476	10.56
11	A	1624	1467	5.30
12	A	1609	1453	3.12
13	A	1560	1409	20.77
14	A	1532	1384	44.78
15	A	1397	1262	2.67
16	A	1381	1247	156.23
17	A	1224	1106	7.30
18	A	1201	1085	1.80
19	A	1144	1034	13.12
20	A	1068	965	1.49
21	A	878	793	11.60
22	A	853	770	1.10
23	A	688	622	10.80
24	A	635	574	42.00
25	A	530	478	10.64
26	A	463	419	4.48
27	A	358	324	280.45
28	A	271	245	11.02
29	A	229	207	0.10
30	A	35	32	3.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.588	-0.004	-0.081
H2	-1.791	-1.501	0.013
N3	-1.743	-0.525	-0.179
O4	-0.547	1.365	0.087
C5	-0.574	0.162	0.037
H6	0.692	-1.038	1.235
H7	0.564	-1.606	-0.412
C8	0.671	-0.711	0.196
H9	2.824	-0.612	0.025
H10	1.974	0.335	-1.193
H11	2.071	0.925	0.455
C12	1.966	0.033	-0.150

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.6982	0.9978	2.4634	2.0243	3.6826	3.5511	3.3460	5.4469	4.7083	4.7810	4.5549
H2	1.6982		0.9958	3.1249	2.0608	2.8060	2.3955	2.5921	4.6998	4.3594	4.5821	4.0615
N3	0.9978	0.9958		2.2523	1.3729	2.8625	2.5580	2.4497	4.5720	3.9477	4.1292	3.7508
O4	2.4634	3.1249	2.2523		1.2042	2.9374	3.2106	2.4088	3.9081	3.0095	2.6801	2.8542
C5	2.0243	2.0608	1.3729	1.2042		2.1165	2.1498	1.5284	3.4848	2.8349	2.7845	2.5503
H6	3.6826	2.8060	2.8625	2.9374	2.1165		1.7469	1.0898	2.4880	3.0701	2.5224	2.1653
H7	3.5511	2.3955	2.5580	3.2106	2.1498	1.7469		1.0874	2.5072	2.5229	3.0705	2.1724
C8	3.3460	2.5921	2.4497	2.4088	1.5284	1.0898	1.0874		2.1621	2.1729	2.1685	1.5330
H9	5.4469	4.6998	4.5720	3.9081	3.4848	2.4880	2.5072	2.1621		1.7610	1.7645	1.0870
H10	4.7083	4.3594	3.9477	3.0095	2.8349	3.0701	2.5229	2.1729	1.7610		1.7536	1.0860
H11	4.7810	4.5821	4.1292	2.6801	2.7845	2.5224	3.0705	2.1685	1.7645	1.7536		1.0833
C12	4.5549	4.0615	3.7508	2.8542	2.5503	2.1653	2.1724	1.5330	1.0870	1.0860	1.0833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	116.826	H1	N3	C5	116.379
H2	N3	C5	120.072	N3	C5	O4	121.705
N3	C5	C8	115.092	O4	C5	C8	123.202
C5	C8	H6	106.674	C5	C8	H7	109.376
C5	C8	C12	112.821	H6	C8	H7	106.712
H6	C8	C12	110.144	H7	C8	C12	110.852
C8	C12	H9	110.053	C8	C12	H10	110.982
C8	C12	H11	110.790	H9	C12	H10	108.272
H9	C12	H11	108.780	H10	C12	H11	107.882

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HF/CEP-121G*

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	0.376
2	H	0.372
3	N	-0.691
4	O	-0.446
5	C	0.415
6	H	0.178
7	H	0.165
8	C	-0.372
9	H	0.166
10	H	0.163
11	H	0.185
12	C	-0.511

	x	y	z	Total
	-0.649	-3.867	0.550	3.959
CHELPG
AIM
ESP

	x	y	z
x	6.762	0.245	0.097
y	0.245	6.528	0.027
z	0.097	0.027	4.912

<r²>	107.117
(<r²>)^1/2	10.350

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)