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	hartrees
Energy at 0K	-248.538000
Energy at 298.15K	-248.546097
Nuclear repulsion energy	179.305683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3612	38.13
2	A	3637	3479	34.98
3	A	3160	3023	16.30
4	A	3142	3006	27.77
5	A	3087	2954	16.11
6	A	3070	2937	23.54
7	A	3048	2916	21.18
8	A	1822	1743	308.02
9	A	1629	1559	125.72
10	A	1507	1442	12.58
11	A	1494	1429	8.97
12	A	1467	1404	7.93
13	A	1422	1360	37.65
14	A	1412	1351	55.85
15	A	1295	1239	63.94
16	A	1288	1233	19.79
17	A	1132	1083	1.58
18	A	1103	1056	0.21
19	A	1076	1030	2.33
20	A	1013	969	4.19
21	A	824	789	9.50
22	A	801	766	4.18
23	A	659	630	4.82
24	A	606	580	10.77
25	A	509	487	5.63
26	A	441	421	3.27
27	A	260	249	10.26
28	A	204	195	78.48
29	A	197	189	130.94
30	A	37	36	1.97

Atom	x (Å)	y (Å)	z (Å)
H1	-2.585	-0.030	-0.119
H2	-1.762	-1.552	-0.080
N3	-1.725	-0.550	-0.115
O4	-0.524	1.349	0.064
C5	-0.559	0.138	0.032
H6	0.695	-1.115	1.190
H7	0.588	-1.606	-0.488
C8	0.682	-0.731	0.164
H9	2.838	-0.579	0.074
H10	1.996	0.353	-1.173
H11	2.008	0.935	0.485
C12	1.959	0.036	-0.129

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7303	1.0050	2.4868	2.0383	3.6947	3.5615	3.3529	5.4538	4.7160	4.7325	4.5449
H2	1.7303		1.0029	3.1575	2.0773	2.8007	2.3860	2.5896	4.7042	4.3528	4.5522	4.0468
N3	1.0050	1.0029		2.2544	1.3617	2.8071	2.5694	2.4294	4.5666	3.9723	4.0626	3.7308
O4	2.4868	3.1575	2.2544		1.2121	2.9703	3.2046	2.4061	3.8753	2.9786	2.6002	2.8155
C5	2.0383	2.0773	1.3617	1.2121		2.1177	2.1506	1.5205	3.4720	2.8329	2.7265	2.5258
H6	3.6947	2.8007	2.8071	2.9703	2.1177		1.7521	1.0962	2.4746	3.0706	2.5341	2.1594
H7	3.5615	2.3860	2.5694	3.2046	2.1506	1.7521		1.0945	2.5358	2.5071	3.0691	2.1693
C8	3.3529	2.5896	2.4294	2.4061	1.5205	1.0962	1.0945		2.1632	2.1650	2.1540	1.5189
H9	5.4538	4.7042	4.5666	3.8753	3.4720	2.4746	2.5358	2.1632		1.7692	1.7748	1.0915
H10	4.7160	4.3528	3.9723	2.9786	2.8329	3.0706	2.5071	2.1650	1.7692		1.7572	1.0912
H11	4.7325	4.5522	4.0626	2.6002	2.7265	2.5341	3.0691	2.1540	1.7748	1.7572		1.0895
C12	4.5449	4.0468	3.7308	2.8155	2.5258	2.1594	2.1693	1.5189	1.0915	1.0912	1.0895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.017	H1	N3	C5	118.133
H2	N3	C5	122.195	N3	C5	O4	122.198
N3	C5	C8	114.785	O4	C5	C8	123.015
C5	C8	H6	106.931	C5	C8	H7	109.572
C5	C8	C12	112.402	H6	C8	H7	106.219
H6	C8	C12	110.279	H7	C8	C12	111.169
C8	C12	H9	110.869	C8	C12	H10	111.025
C8	C12	H11	110.244	H9	C12	H10	108.301
H9	C12	H11	108.926	H10	C12	H11	107.374

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: mPW1PW91/6-311G**

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	0.237
2	H	0.231
3	N	-0.481
4	O	-0.377
5	C	0.383
6	H	0.154
7	H	0.135
8	C	-0.344
9	H	0.116
10	H	0.128
11	H	0.144
12	C	-0.324

	x	y	z	Total
	-0.963	-3.551	0.084	3.680
CHELPG
AIM
ESP

	x	y	z
x	7.494	0.351	0.112
y	0.351	6.822	0.007
z	0.112	0.007	4.834

<r²>	127.235
(<r²>)^1/2	11.280

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)