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	hartrees
Energy at 0K	-247.047118
Energy at 298.15K	-247.055613
Nuclear repulsion energy	178.679548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3533	29.65
2	A	3560	3406	29.04
3	A	3173	3035	15.38
4	A	3164	3027	18.77
5	A	3105	2971	9.13
6	A	3089	2955	16.28
7	A	3066	2933	15.50
8	A	1774	1697	200.87
9	A	1670	1598	85.96
10	A	1559	1492	9.99
11	A	1554	1487	10.88
12	A	1512	1447	11.91
13	A	1464	1401	21.05
14	A	1393	1333	90.97
15	A	1322	1264	6.40
16	A	1316	1259	87.52
17	A	1141	1091	2.55
18	A	1130	1081	0.26
19	A	1078	1032	3.03
20	A	1025	981	3.74
21	A	847	811	29.00
22	A	785	751	4.56
23	A	671	642	75.53
24	A	605	579	6.35
25	A	531	508	159.21
26	A	500	479	85.53
27	A	454	435	5.09
28	A	277	265	11.12
29	A	206	197	0.02
30	A	38	36	1.21

Atom	x (Å)	y (Å)	z (Å)
H1	2.602	0.031	0.032
H2	1.817	-1.523	0.031
N3	1.751	-0.515	0.021
O4	0.455	1.369	-0.015
C5	0.553	0.137	-0.006
H6	-0.622	-1.384	-0.956
H7	-0.596	-1.487	0.808
C8	-0.660	-0.789	-0.034
H9	-2.826	-0.612	-0.052
H10	-1.994	0.587	0.967
H11	-1.957	0.763	-0.783
C12	-1.947	0.031	0.028

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7416	1.0115	2.5308	2.0522	3.6573	3.6252	3.3642	5.4671	4.7232	4.6893	4.5492
H2	1.7416		1.0097	3.1971	2.0866	2.6345	2.5354	2.5836	4.7320	4.4551	4.4865	4.0718
N3	1.0115	1.0097		2.2879	1.3647	2.7097	2.6602	2.4272	4.5791	4.0171	4.0043	3.7385
O4	2.5308	3.1971	2.2879		1.2358	3.1021	3.1531	2.4287	3.8326	2.7515	2.6027	2.7491
C5	2.0522	2.0866	1.3647	1.2358		2.1439	2.1506	1.5264	3.4618	2.7636	2.7013	2.5026
H6	3.6573	2.6345	2.7097	3.1021	2.1439		1.7670	1.0971	2.5039	3.0758	2.5338	2.1735
H7	3.6252	2.5354	2.6602	3.1531	2.1506	1.7670		1.0964	2.5450	2.5061	3.0734	2.1771
C8	3.3642	2.5836	2.4272	2.4287	1.5264	1.0971	1.0964		2.1737	2.1623	2.1567	1.5276
H9	5.4671	4.7320	4.5791	3.8326	3.4618	2.5039	2.5450	2.1737		1.7796	1.7831	1.0925
H10	4.7232	4.4551	4.0171	2.7515	2.7636	3.0758	2.5061	2.1623	1.7796		1.7585	1.0921
H11	4.6893	4.4865	4.0043	2.6027	2.7013	2.5338	3.0734	2.1567	1.7831	1.7585		1.0916
C12	4.5492	4.0718	3.7385	2.7491	2.5026	2.1735	2.1771	1.5276	1.0925	1.0921	1.0916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.008	H1	N3	C5	118.704
H2	N3	C5	122.288	N3	C5	O4	123.164
N3	C5	C8	114.068	O4	C5	C8	122.767
C5	C8	H6	108.506	C5	C8	H7	109.063
C5	C8	C12	110.059	H6	C8	H7	107.327
H6	C8	C12	110.739	H7	C8	C12	111.064
C8	C12	H9	111.033	C8	C12	H10	110.150
C8	C12	H11	109.736	H9	C12	H10	109.105
H9	C12	H11	109.453	H10	C12	H11	107.282

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B1B95/3-21G

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	0.331
2	H	0.325
3	N	-0.789
4	O	-0.505
5	C	0.660
6	H	0.232
7	H	0.226
8	C	-0.542
9	H	0.196
10	H	0.223
11	H	0.229
12	C	-0.586

	x	y	z	Total
	1.292	-3.423	0.020	3.659
CHELPG
AIM
ESP

	x	y	z
x	6.394	-0.332	0.037
y	-0.332	6.017	-0.002
z	0.037	-0.002	3.728

<r²>	126.802
(<r²>)^1/2	11.261

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)