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	hartrees
Energy at 0K	-248.498348
Energy at 298.15K	-248.506790
Nuclear repulsion energy	176.460778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3611	27.86
2	A	3603	3463	36.38
3	A	3163	3041	27.92
4	A	3141	3019	46.85
5	A	3095	2975	23.96
6	A	3055	2936	25.43
7	A	3045	2927	32.11
8	A	1689	1624	314.99
9	A	1648	1584	59.11
10	A	1532	1472	15.83
11	A	1516	1457	11.93
12	A	1498	1440	13.59
13	A	1438	1383	22.61
14	A	1409	1354	84.24
15	A	1320	1269	66.81
16	A	1286	1236	34.66
17	A	1131	1087	4.81
18	A	1114	1071	3.46
19	A	1067	1026	6.37
20	A	1030	990	5.80
21	A	825	793	21.14
22	A	797	766	2.16
23	A	687	661	63.91
24	A	606	583	86.14
25	A	532	512	143.01
26	A	504	484	49.63
27	A	431	415	3.24
28	A	258	248	9.28
29	A	206	198	0.97
30	A	47	45	3.83

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	-0.134	-0.310
H2	-1.684	-1.629	-0.219
N3	-1.702	-0.620	-0.175
O4	-0.599	1.383	0.096
C5	-0.564	0.128	0.064
H6	0.817	-0.786	1.408
H7	0.619	-1.689	-0.097
C8	0.716	-0.677	0.318
H9	2.877	-0.500	0.058
H10	1.938	0.072	-1.339
H11	2.012	1.058	0.130
C12	1.965	0.030	-0.243

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7450	1.0125	2.5281	2.0674	3.8624	3.5641	3.3986	5.4821	4.6379	4.7647	4.5490
H2	1.7450		1.0102	3.2165	2.1025	3.1004	2.3078	2.6370	4.7072	4.1554	4.5828	4.0089
N3	1.0125	1.0102		2.3021	1.3824	2.9799	2.5573	2.4680	4.5868	3.8832	4.0867	3.7250
O4	2.5281	3.2165	2.3021		1.2559	2.9033	3.3104	2.4530	3.9534	3.1949	2.6312	2.9189
C5	2.0674	2.1025	1.3824	1.2559		2.1322	2.1745	1.5324	3.4980	2.8689	2.7396	2.5499
H6	3.8624	3.1004	2.9799	2.9033	2.1322		1.7666	1.1003	2.4796	3.0886	2.5420	2.1706
H7	3.5641	2.3078	2.5573	3.3104	2.1745	1.7666		1.0987	2.5565	2.5267	3.0883	2.1882
C8	3.3986	2.6370	2.4680	2.4530	1.5324	1.1003	1.0987		2.1844	2.1909	2.1736	1.5415
H9	5.4821	4.7072	4.5868	3.9534	3.4980	2.4796	2.5565	2.1844		1.7787	1.7835	1.0970
H10	4.6379	4.1554	3.8832	3.1949	2.8689	3.0886	2.5267	2.1909	1.7787		1.7701	1.0968
H11	4.7647	4.5828	4.0867	2.6312	2.7396	2.5420	3.0883	2.1736	1.7835	1.7701		1.0946
C12	4.5490	4.0089	3.7250	2.9189	2.5499	2.1706	2.1882	1.5415	1.0970	1.0968	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.246	H1	N3	C5	118.547
H2	N3	C5	122.207	N3	C5	O4	121.445
N3	C5	C8	115.617	O4	C5	C8	122.923
C5	C8	H6	107.032	C5	C8	H7	110.388
C5	C8	C12	112.102	H6	C8	H7	106.906
H6	C8	C12	109.365	H7	C8	C12	110.835
C8	C12	H9	110.637	C8	C12	H10	111.166
C8	C12	H11	109.928	H9	C12	H10	108.345
H9	C12	H11	108.934	H10	C12	H11	107.748

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/LANL2DZ

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	0.333
2	H	0.311
3	N	-0.627
4	O	-0.300
5	C	0.272
6	H	0.222
7	H	0.186
8	C	-0.416
9	H	0.194
10	H	0.202
11	H	0.240
12	C	-0.617

	x	y	z	Total
	-0.611	-4.122	-0.191	4.172
CHELPG
AIM
ESP

	x	y	z
x	6.906	0.377	0.269
y	0.377	6.636	0.072
z	0.269	0.072	4.431

<r²>	130.237
(<r²>)^1/2	11.412

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)