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	hartrees
Energy at 0K	-248.476664
Energy at 298.15K	-248.484667
Nuclear repulsion energy	179.094341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3616	40.72
2	A	3655	3478	37.47
3	A	3186	3032	13.44
4	A	3167	3014	24.61
5	A	3107	2956	16.15
6	A	3088	2938	21.90
7	A	3063	2914	20.18
8	A	1841	1751	280.93
9	A	1635	1556	130.38
10	A	1519	1446	11.03
11	A	1508	1435	7.43
12	A	1482	1410	5.69
13	A	1436	1366	33.58
14	A	1423	1354	52.87
15	A	1303	1240	72.17
16	A	1294	1231	9.75
17	A	1135	1080	1.27
18	A	1107	1054	0.25
19	A	1080	1028	1.83
20	A	1016	967	4.49
21	A	826	786	11.02
22	A	804	765	3.72
23	A	660	628	6.51
24	A	605	575	10.12
25	A	509	484	6.26
26	A	441	419	3.57
27	A	260	248	10.46
28	A	205	195	0.63
29	A	145	138	231.12
30	A	40	38	2.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.584	-0.023	-0.131
H2	-1.770	-1.552	-0.101
N3	-1.728	-0.549	-0.108
O4	-0.520	1.352	0.064
C5	-0.558	0.135	0.031
H6	0.698	-1.124	1.189
H7	0.591	-1.610	-0.491
C8	0.682	-0.736	0.163
H9	2.839	-0.577	0.069
H10	1.991	0.360	-1.171
H11	2.004	0.933	0.491
C12	1.958	0.037	-0.129

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7323	1.0056	2.4879	2.0385	3.7052	3.5678	3.3563	5.4553	4.7073	4.7283	4.5425
H2	1.7323		1.0037	3.1659	2.0813	2.8178	2.3934	2.5980	4.7142	4.3524	4.5577	4.0525
N3	1.0056	1.0037		2.2588	1.3619	2.8102	2.5781	2.4322	4.5701	3.9726	4.0600	3.7317
O4	2.4879	3.1659	2.2588		1.2180	2.9799	3.2125	2.4117	3.8741	2.9693	2.5945	2.8122
C5	2.0385	2.0813	1.3619	1.2180		2.1223	2.1542	1.5217	3.4716	2.8274	2.7232	2.5232
H6	3.7052	2.8178	2.8102	2.9799	2.1223		1.7526	1.0972	2.4775	3.0729	2.5347	2.1610
H7	3.5678	2.3934	2.5781	3.2125	2.1542	1.7526		1.0958	2.5370	2.5109	3.0714	2.1714
C8	3.3563	2.5980	2.4322	2.4117	1.5217	1.0972	1.0958		2.1647	2.1661	2.1545	1.5196
H9	5.4553	4.7142	4.5701	3.8741	3.4716	2.4775	2.5370	2.1647		1.7705	1.7767	1.0921
H10	4.7073	4.3524	3.9726	2.9693	2.8274	3.0729	2.5109	2.1661	1.7705		1.7583	1.0920
H11	4.7283	4.5577	4.0600	2.5945	2.7232	2.5347	3.0714	2.1545	1.7767	1.7583		1.0905
C12	4.5425	4.0525	3.7317	2.8122	2.5232	2.1610	2.1714	1.5196	1.0921	1.0920	1.0905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.118	H1	N3	C5	118.094
H2	N3	C5	122.528	N3	C5	O4	122.120
N3	C5	C8	114.904	O4	C5	C8	122.970
C5	C8	H6	107.153	C5	C8	H7	109.702
C5	C8	C12	112.124	H6	C8	H7	106.101
H6	C8	C12	110.298	H7	C8	C12	111.210
C8	C12	H9	110.899	C8	C12	H10	111.017
C8	C12	H11	110.181	H9	C12	H10	108.317
H9	C12	H11	108.984	H10	C12	H11	107.342

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: mPW1PW91/6-31G**

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	H	0.298
2	H	0.288
3	N	-0.661
4	O	-0.512
5	C	0.595
6	H	0.160
7	H	0.135
8	C	-0.346
9	H	0.124
10	H	0.144
11	H	0.163
12	C	-0.388

	x	y	z	Total
	-0.976	-3.522	0.026	3.655
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>	127.073
(<r²>)^1/2	11.273

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)