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	hartrees
Energy at 0K	-248.319150
Energy at 298.15K	-248.327001
Nuclear repulsion energy	178.003648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3614	25.63
2	A	3503	3479	19.01
3	A	3065	3044	14.12
4	A	3050	3029	24.35
5	A	2989	2969	15.76
6	A	2983	2963	24.07
7	A	2955	2934	19.60
8	A	1722	1710	256.74
9	A	1557	1546	97.33
10	A	1453	1443	9.60
11	A	1440	1430	7.86
12	A	1412	1402	7.40
13	A	1361	1352	11.81
14	A	1349	1340	66.39
15	A	1246	1238	39.43
16	A	1240	1231	40.09
17	A	1086	1078	1.61
18	A	1059	1052	0.39
19	A	1030	1023	2.16
20	A	977	970	3.63
21	A	791	785	6.33
22	A	764	758	5.08
23	A	635	630	2.04
24	A	582	578	7.62
25	A	490	487	4.47
26	A	423	420	2.97
27	A	251	249	9.56
28	A	190	189	0.62
29	A	144	143	167.52
30	A	33	32	2.55

Atom	x (Å)	y (Å)	z (Å)
H1	-2.602	-0.045	-0.130
H2	-1.761	-1.573	-0.090
N3	-1.730	-0.562	-0.122
O4	-0.537	1.363	0.068
C5	-0.562	0.137	0.034
H6	0.711	-1.094	1.219
H7	0.596	-1.626	-0.457
C8	0.690	-0.730	0.177
H9	2.856	-0.576	0.074
H10	2.002	0.332	-1.196
H11	2.021	0.955	0.459
C12	1.970	0.037	-0.139

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7440	1.0132	2.5066	2.0541	3.7264	3.5815	3.3757	5.4868	4.7409	4.7660	4.5723
H2	1.7440		1.0115	3.1843	2.0919	2.8373	2.3855	2.6054	4.7259	4.3607	4.5819	4.0636
N3	1.0132	1.0115		2.2727	1.3704	2.8350	2.5792	2.4442	4.5902	3.9857	4.0880	3.7484
O4	2.5066	3.1843	2.2727		1.2264	2.9855	3.2388	2.4281	3.9078	3.0180	2.6198	2.8437
C5	2.0541	2.0919	1.3704	1.2264		2.1299	2.1654	1.5294	3.4916	2.8510	2.7426	2.5399
H6	3.7264	2.8373	2.8350	2.9855	2.1299		1.7617	1.1034	2.4857	3.0874	2.5476	2.1694
H7	3.5815	2.3855	2.5792	3.2388	2.1654	1.7617		1.1016	2.5481	2.5219	3.0871	2.1804
C8	3.3757	2.6054	2.4442	2.4281	1.5294	1.1034	1.1016		2.1738	2.1763	2.1655	1.5252
H9	5.4868	4.7259	4.5902	3.9078	3.4916	2.4857	2.5481	2.1738		1.7797	1.7855	1.0980
H10	4.7409	4.3607	3.9857	3.0180	2.8510	3.0874	2.5219	2.1763	1.7797		1.7679	1.0981
H11	4.7660	4.5819	4.0880	2.6198	2.7426	2.5476	3.0871	2.1655	1.7855	1.7679		1.0966
C12	4.5723	4.0636	3.7484	2.8437	2.5399	2.1694	2.1804	1.5252	1.0980	1.0981	1.0966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.943	H1	N3	C5	118.255
H2	N3	C5	122.143	N3	C5	O4	122.038
N3	C5	C8	114.782	O4	C5	C8	123.176
C5	C8	H6	106.882	C5	C8	H7	109.707
C5	C8	C12	112.511	H6	C8	H7	106.060
H6	C8	C12	110.205	H7	C8	C12	111.188
C8	C12	H9	110.876	C8	C12	H10	111.067
C8	C12	H11	110.306	H9	C12	H10	108.261
H9	C12	H11	108.896	H10	C12	H11	107.327

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: PBEPBE/cc-pVTZ

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	0.148
2	H	0.145
3	N	-0.196
4	O	-0.298
5	C	0.190
6	H	0.107
7	H	0.082
8	C	-0.190
9	H	0.090
10	H	0.098
11	H	0.112
12	C	-0.288

	x	y	z	Total
	-0.959	-3.458	0.050	3.589
CHELPG
AIM
ESP

	x	y	z
x	8.721	0.378	0.140
y	0.378	7.630	0.001
z	0.140	0.001	5.504

<r²>	128.976
(<r²>)^1/2	11.357

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)