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	hartrees
Energy at 0K	-247.062015
Energy at 298.15K	-247.070332
Nuclear repulsion energy	176.190379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3516	11.82
2	A	3403	3385	8.68
3	A	3067	3050	14.30
4	A	3048	3031	33.30
5	A	3001	2984	18.23
6	A	2990	2973	24.08
7	A	2961	2945	16.33
8	A	1676	1666	174.07
9	A	1620	1611	46.33
10	A	1539	1531	7.30
11	A	1521	1513	11.49
12	A	1488	1480	7.74
13	A	1422	1415	18.70
14	A	1335	1328	29.80
15	A	1293	1286	7.46
16	A	1261	1254	125.71
17	A	1105	1099	1.94
18	A	1095	1089	4.89
19	A	1036	1030	4.29
20	A	978	973	0.92
21	A	823	819	15.07
22	A	738	734	7.80
23	A	661	658	31.35
24	A	584	581	14.16
25	A	502	499	32.55
26	A	439	437	137.19
27	A	432	430	75.47
28	A	270	268	11.02
29	A	179	178	1.22
30	A	61	60	1.65

Atom	x (Å)	y (Å)	z (Å)
H1	2.624	-0.031	0.167
H2	1.784	-1.578	0.144
N3	1.750	-0.558	0.102
O4	0.509	1.391	-0.068
C5	0.564	0.140	-0.033
H6	-0.716	-1.141	-1.215
H7	-0.593	-1.648	0.488
C8	-0.687	-0.769	-0.173
H9	-2.873	-0.513	-0.181
H10	-2.048	0.244	1.217
H11	-1.918	1.002	-0.386
C12	-1.973	0.036	0.137

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7605	1.0229	2.5589	2.0771	3.7815	3.6149	3.4096	5.5295	4.7966	4.6911	4.5980
H2	1.7605		1.0212	3.2374	2.1145	2.8791	2.4022	2.6192	4.7886	4.3764	4.5436	4.0892
N3	1.0229	1.0212		2.3163	1.3830	2.8561	2.6125	2.4617	4.6322	4.0385	4.0161	3.7705
O4	2.5589	3.2374	2.3163		1.2522	3.0378	3.2801	2.4717	3.8830	3.0827	2.4790	2.8355
C5	2.0771	2.1145	1.3830	1.2522		2.1626	2.1927	1.5530	3.5016	2.8972	2.6511	2.5448
H6	3.7815	2.8791	2.8561	3.0378	2.1626		1.7812	1.1067	2.4732	3.0993	2.5934	2.1895
H7	3.6149	2.4022	2.6125	3.2801	2.1927	1.7812		1.1038	2.6344	2.4964	3.0902	2.2063
C8	3.4096	2.6192	2.4617	2.4717	1.5530	1.1067	1.1038		2.2012	2.1933	2.1681	1.5490
H9	5.5295	4.7886	4.6322	3.8830	3.5016	2.4732	2.6344	2.2012		1.7910	1.8026	1.1011
H10	4.7966	4.3764	4.0385	3.0827	2.8972	3.0993	2.4964	2.1933	1.7910		1.7779	1.1020
H11	4.6911	4.5436	4.0161	2.4790	2.6511	2.5934	3.0902	2.1681	1.8026	1.7779		1.1002
C12	4.5980	4.0892	3.7705	2.8355	2.5448	2.1895	2.2063	1.5490	1.1011	1.1020	1.1002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.921	H1	N3	C5	118.623
H2	N3	C5	122.455	N3	C5	O4	122.960
N3	C5	C8	113.827	O4	C5	C8	123.196
C5	C8	H6	107.616	C5	C8	H7	110.089
C5	C8	C12	110.248	H6	C8	H7	107.376
H6	C8	C12	109.950	H7	C8	C12	111.446
C8	C12	H9	111.202	C8	C12	H10	110.520
C8	C12	H11	108.668	H9	C12	H10	108.767
H9	C12	H11	109.948	H10	C12	H11	107.670

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: BLYP/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	0.296
2	H	0.291
3	N	-0.690
4	O	-0.466
5	C	0.597
6	H	0.203
7	H	0.175
8	C	-0.448
9	H	0.166
10	H	0.182
11	H	0.203
12	C	-0.508

	x	y	z	Total
	1.279	-3.245	0.119	3.491
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>	130.108
(<r²>)^1/2	11.406

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)