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	hartrees
Energy at 0K	-248.252723
Energy at 298.15K	-248.260901
HF Energy	-248.011978
Nuclear repulsion energy	178.413243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3549	31.31
2	A	3610	3426	33.70
3	A	3191	3029	16.98
4	A	3170	3009	26.81
5	A	3109	2951	18.14
6	A	3098	2941	22.11
7	A	3068	2912	18.80
8	A	1805	1713	248.51
9	A	1660	1576	96.83
10	A	1553	1474	8.56
11	A	1544	1466	6.00
12	A	1521	1444	4.25
13	A	1461	1387	3.28
14	A	1439	1366	64.66
15	A	1320	1253	27.95
16	A	1313	1246	79.47
17	A	1148	1090	2.50
18	A	1128	1070	0.40
19	A	1084	1028	3.45
20	A	1027	975	2.71
21	A	834	792	10.33
22	A	806	765	3.61
23	A	650	617	9.32
24	A	608	577	19.89
25	A	503	477	8.97
26	A	443	420	3.17
27	A	268	254	247.32
28	A	263	250	11.87
29	A	214	203	0.71
30	A	33	32	2.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.965	0.038	-0.123
C2	-0.684	-0.740	0.156
C3	0.559	0.135	0.031
O4	0.522	1.359	0.066
N5	1.734	-0.552	-0.135
H6	-2.842	-0.594	0.039
H7	-2.030	0.908	0.532
H8	-1.985	0.399	-1.153
H9	-0.592	-1.601	-0.516
H10	-0.701	-1.147	1.175
H11	1.785	-1.547	0.017
H12	2.591	-0.023	-0.060

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5252	2.5307	2.8226	3.7463	1.0930	1.0906	1.0923	2.1742	2.1651	4.0736	4.5569
C2	1.5252		1.5251	2.4226	2.4425	2.1670	2.1617	2.1694	1.0959	1.0977	2.6004	3.3590
C3	2.5307	1.5251		1.2248	1.3718	3.4786	2.7481	2.8185	2.1540	2.1306	2.0820	2.0400
O4	2.8226	2.4226	1.2248		2.2722	3.8902	2.6334	2.9485	3.2160	3.0008	3.1694	2.4910
N5	3.7463	2.4425	1.3718	2.2722		4.5801	4.0927	3.9718	2.5802	2.8283	1.0082	1.0098
H6	1.0930	2.1670	3.4786	3.8902	4.5801		1.7772	1.7725	2.5271	2.4870	4.7243	5.4640
H7	1.0906	2.1617	2.7481	2.6334	4.0927	1.7772		1.7608	3.0763	2.5309	4.5661	4.7509
H8	1.0923	2.1694	2.8185	2.9485	3.9718	1.7725	1.7608		2.5193	3.0761	4.4011	4.7236
H9	2.1742	1.0959	2.1540	3.2160	2.5802	2.5271	3.0763	2.5193		1.7550	2.4364	3.5820
H10	2.1651	1.0977	2.1306	3.0008	2.8283	2.4870	2.5309	3.0761	1.7550		2.7709	3.6908
H11	4.0736	2.6004	2.0820	3.1694	1.0082	4.7243	4.5661	4.4011	2.4364	2.7709		1.7266
H12	4.5569	3.3590	2.0400	2.4910	1.0098	5.4640	4.7509	4.7236	3.5820	3.6908	1.7266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.938	H1	N3	C5	145.889
H2	N3	C5	114.841	N3	C5	O4	27.199
N3	C5	C8	26.961	O4	C5	C8	47.283
C5	C8	H6	98.418	C5	C8	H7	81.261
C5	C8	C12	8.927	H6	C8	H7	60.393
H6	C8	C12	105.239	H7	C8	C12	80.165
C8	C12	H9	31.685	C8	C12	H10	40.605
C8	C12	H11	68.704	H9	C12	H10	27.876
H9	C12	H11	37.020	H10	C12	H11	45.551

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B2PLYP/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	C	-0.453
2	C	-0.391
3	C	0.659
4	O	-0.549
5	N	-0.818
6	H	0.148
7	H	0.184
8	H	0.166
9	H	0.163
10	H	0.176
11	H	0.354
12	H	0.362

	x	y	z
x	6.273	0.250	0.129
y	0.250	4.484	-0.606
z	0.129	-0.606	6.951

<r²>	128.168
(<r²>)^1/2	11.321

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)