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	hartrees
Energy at 0K	-247.052747
Energy at 298.15K	-247.061056
Nuclear repulsion energy	179.663112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3961	3607	50.59
2	A	3820	3478	51.14
3	A	3271	2979	35.48
4	A	3251	2961	35.04
5	A	3207	2920	14.99
6	A	3184	2900	25.13
7	A	3170	2887	36.12
8	A	1923	1751	413.21
9	A	1761	1604	121.58
10	A	1598	1455	13.81
11	A	1586	1444	5.91
12	A	1572	1431	5.10
13	A	1543	1405	35.89
14	A	1514	1379	38.05
15	A	1388	1264	0.03
16	A	1375	1252	148.02
17	A	1213	1105	2.78
18	A	1195	1088	0.50
19	A	1143	1041	9.39
20	A	1072	977	2.79
21	A	876	798	8.69
22	A	855	778	1.33
23	A	661	602	9.05
24	A	648	590	17.60
25	A	534	486	5.35
26	A	474	431	4.65
27	A	271	247	10.44
28	A	236	215	0.12
29	A	188	172	228.93
30	A	31	28	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	-2.585	-0.008	0.024
H2	-1.787	-1.519	0.061
N3	-1.743	-0.534	-0.056
O4	-0.518	1.337	0.022
C5	-0.561	0.138	0.007
H6	0.635	-1.325	0.967
H7	0.606	-1.458	-0.777
C8	0.675	-0.742	0.044
H9	2.827	-0.640	0.006
H10	2.035	0.611	-0.961
H11	2.059	0.747	0.792
C12	1.978	0.043	-0.034

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7098	0.9956	2.4665	2.0291	3.6047	3.5954	3.3421	5.4492	4.7647	4.7669	4.5642
H2	1.7098		0.9934	3.1258	2.0620	2.5929	2.5357	2.5819	4.6972	4.4936	4.5228	4.0776
N3	0.9956	0.9934		2.2379	1.3612	2.7073	2.6257	2.4298	4.5724	4.0510	4.1004	3.7664
O4	2.4665	3.1258	2.2379		1.1996	3.0511	3.1167	2.3969	3.8855	2.8302	2.7529	2.8120
C5	2.0291	2.0620	1.3612	1.1996		2.1199	2.1276	1.5183	3.4769	2.8116	2.8018	2.5420
H6	3.6047	2.5929	2.7073	3.0511	2.1199		1.7496	1.0929	2.4899	3.0707	2.5200	2.1634
H7	3.5954	2.5357	2.6257	3.1167	2.1276	1.7496		1.0919	2.4934	2.5221	3.0714	2.1657
C8	3.3421	2.5819	2.4298	2.3969	1.5183	1.0929	1.0919		2.1546	2.1657	2.1653	1.5233
H9	5.4492	4.6972	4.5724	3.8855	3.4769	2.4899	2.4934	2.1546		1.7686	1.7696	1.0904
H10	4.7647	4.4936	4.0510	2.8302	2.8116	3.0707	2.5221	2.1657	1.7686		1.7579	1.0885
H11	4.7669	4.5228	4.1004	2.7529	2.8018	2.5200	3.0714	2.1653	1.7696	1.7579		1.0879
C12	4.5642	4.0776	3.7664	2.8120	2.5420	2.1634	2.1657	1.5233	1.0904	1.0885	1.0879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.546	H1	N3	C5	118.018
H2	N3	C5	121.473	N3	C5	O4	121.706
N3	C5	C8	114.981	O4	C5	C8	123.310
C5	C8	H6	107.431	C5	C8	H7	108.086
C5	C8	C12	113.386	H6	C8	H7	106.413
H6	C8	C12	110.487	H7	C8	C12	110.736
C8	C12	H9	109.945	C8	C12	H10	110.940
C8	C12	H11	110.941	H9	C12	H10	108.527
H9	C12	H11	108.661	H10	C12	H11	107.746

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: HF/aug-cc-pVDZ

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	-0.046
2	H	-0.048
3	N	-0.176
4	O	-0.738
5	C	0.682
6	H	-0.032
7	H	-0.043
8	C	0.117
9	H	-0.058
10	H	-0.058
11	H	-0.044
12	C	0.446

	x	y	z	Total
	-0.645	-3.835	0.304	3.901
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	128.021
(<r²>)^1/2	11.315

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)