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	hartrees
Energy at 0K	-248.218989
Energy at 298.15K	-248.226974
Nuclear repulsion energy	177.422216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3567	20.79
2	A	3498	3440	16.77
3	A	3092	3041	13.67
4	A	3074	3023	26.16
5	A	3009	2959	20.47
6	A	3001	2951	23.80
7	A	2967	2918	19.09
8	A	1758	1729	232.11
9	A	1591	1565	95.17
10	A	1488	1463	9.48
11	A	1475	1450	7.83
12	A	1447	1423	5.16
13	A	1384	1361	5.89
14	A	1371	1348	68.62
15	A	1267	1246	50.24
16	A	1253	1233	30.94
17	A	1100	1082	2.37
18	A	1073	1055	0.47
19	A	1043	1026	2.04
20	A	989	972	3.52
21	A	799	786	10.34
22	A	773	760	4.84
23	A	649	639	5.44
24	A	589	579	13.57
25	A	492	484	6.83
26	A	422	415	2.78
27	A	254	249	10.28
28	A	218	214	209.76
29	A	200	197	11.70
30	A	43	42	4.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.598	-0.066	-0.155
H2	-1.753	-1.589	-0.064
N3	-1.718	-0.578	-0.170
O4	-0.552	1.368	0.088
C5	-0.562	0.136	0.047
H6	0.755	-0.987	1.306
H7	0.601	-1.672	-0.319
C8	0.698	-0.718	0.233
H9	2.869	-0.538	0.078
H10	1.974	0.223	-1.269
H11	2.000	1.013	0.322
C12	1.964	0.035	-0.182

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7440	1.0181	2.5103	2.0558	3.7714	3.5834	3.3826	5.4922	4.7152	4.7469	4.5630
H2	1.7440		1.0168	3.1951	2.0994	2.9206	2.3696	2.6186	4.7422	4.3162	4.5832	4.0580
N3	1.0181	1.0168		2.2835	1.3764	2.9089	2.5687	2.4541	4.5941	3.9354	4.0743	3.7329
O4	2.5103	3.1951	2.2835		1.2321	2.9557	3.2760	2.4360	3.9155	3.0872	2.5867	2.8594
C5	2.0558	2.0994	1.3764	1.2321		2.1403	2.1809	1.5341	3.4968	2.8590	2.7219	2.5384
H6	3.7714	2.9206	2.9089	2.9557	2.1403		1.7702	1.1080	2.4858	3.0954	2.5531	2.1728
H7	3.5834	2.3696	2.5687	3.2760	2.1809	1.7702		1.1061	2.5663	2.5255	3.0944	2.1883
C8	3.3826	2.6186	2.4541	2.4360	1.5341	1.1080	1.1061		2.1834	2.1836	2.1676	1.5298
H9	5.4922	4.7422	4.5941	3.9155	3.4968	2.4858	2.5663	2.1834		1.7869	1.7945	1.1024
H10	4.7152	4.3162	3.9354	3.0872	2.8590	3.0954	2.5255	2.1836	1.7869		1.7765	1.1028
H11	4.7469	4.5832	4.0743	2.5867	2.7219	2.5531	3.0944	2.1676	1.7945	1.7765		1.1010
C12	4.5630	4.0580	3.7329	2.8594	2.5384	2.1728	2.1883	1.5298	1.1024	1.1028	1.1010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	117.976	H1	N3	C5	117.532
H2	N3	C5	121.898	N3	C5	O4	122.087
N3	C5	C8	114.850	O4	C5	C8	123.063
C5	C8	H6	107.103	C5	C8	H7	110.339
C5	C8	C12	111.885	H6	C8	H7	106.167
H6	C8	C12	109.888	H7	C8	C12	111.217
C8	C12	H9	111.050	C8	C12	H10	111.048
C8	C12	H11	109.885	H9	C12	H10	108.260
H9	C12	H11	109.062	H10	C12	H11	107.437

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: PBEPBEultrafine/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	0.336
2	H	0.329
3	N	-0.723
4	O	-0.468
5	C	0.554
6	H	0.181
7	H	0.153
8	C	-0.392
9	H	0.152
10	H	0.168
11	H	0.189
12	C	-0.478

	x	y	z	Total
	-0.981	-3.355	0.251	3.505
CHELPG
AIM
ESP

	x	y	z
x	7.468	0.350	0.229
y	0.350	6.705	0.039
z	0.229	0.039	4.472

<r²>	128.874
(<r²>)^1/2	11.352

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)