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	hartrees
Energy at 0K	-245.303923
Energy at 298.15K	-245.311746
Nuclear repulsion energy	173.365842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3383	0.01
2	A	3581	3196	2.44
3	A	3488	3113	1.22
4	A	3484	3109	1.01
5	A	3429	3060	1.01
6	A	3325	2967	3.71
7	A	3317	2960	1.22
8	A	1872	1671	61.40
9	A	1763	1573	13.04
10	A	1686	1505	4.70
11	A	1678	1498	3.07
12	A	1652	1475	1.46
13	A	1574	1405	1.24
14	A	1471	1313	6.56
15	A	1380	1231	0.61
16	A	1311	1170	101.02
17	A	1197	1068	9.96
18	A	1165	1039	0.34
19	A	1117	997	9.74
20	A	1077	961	1.70
21	A	858	765	12.11
22	A	817	729	8.41
23	A	631	563	154.52
24	A	557	497	17.72
25	A	519	464	69.62
26	A	435	388	16.35
27	A	377	337	36.37
28	A	227	202	2.82
29	A	170	152	0.18
30	A	41	37	0.70

Atom	x (Å)	y (Å)	z (Å)
H1	-2.635	-0.036	0.200
H2	-1.783	-1.516	0.380
N3	-1.804	-0.593	-0.117
O4	-0.535	1.413	0.019
C5	-0.562	0.161	0.012
H6	0.670	-1.416	0.919
H7	0.644	-1.449	-0.860
C8	0.702	-0.779	0.016
H9	2.892	-0.635	0.002
H10	2.071	0.656	-0.923
H11	2.079	0.709	0.858
C12	2.022	0.039	-0.013

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7178	1.0494	2.5581	2.0910	3.6539	3.7246	3.4244	5.5633	4.8872	4.8178	4.6624
H2	1.7178		1.0489	3.2049	2.1075	2.5144	2.7265	2.6182	4.7729	4.6120	4.4830	4.1294
N3	1.0494	1.0489		2.3777	1.4586	2.8061	2.6978	2.5170	4.6979	4.1501	4.2097	3.8789
O4	2.5581	3.2049	2.3777		1.2522	3.2041	3.2176	2.5171	3.9920	2.8720	2.8337	2.9024
C5	2.0910	2.1075	1.4586	1.2522		2.1978	2.1923	1.5757	3.5447	2.8371	2.8268	2.5867
H6	3.6539	2.5144	2.8061	3.2041	2.1978		1.7800	1.1055	2.5273	3.1062	2.5500	2.1938
H7	3.7246	2.7265	2.6978	3.2176	2.1923	1.7800		1.1047	2.5419	2.5437	3.1091	2.1975
C8	3.4244	2.6182	2.5170	2.5171	1.5757	1.1055	1.1047		2.1945	2.1940	2.1946	1.5525
H9	5.5633	4.7729	4.6979	3.9920	3.5447	2.5273	2.5419	2.1945		1.7880	1.7883	1.1008
H10	4.8872	4.6120	4.1501	2.8720	2.8371	3.1062	2.5437	2.1940	1.7880		1.7816	1.1003
H11	4.8178	4.4830	4.2097	2.8337	2.8268	2.5500	3.1091	2.1946	1.7883	1.7816		1.1004
C12	4.6624	4.1294	3.8789	2.9024	2.5867	2.1938	2.1975	1.5525	1.1008	1.1003	1.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	109.900	H1	N3	C5	111.932
H2	N3	C5	113.368	N3	C5	O4	122.406
N3	C5	C8	112.036	O4	C5	C8	125.376
C5	C8	H6	108.843	C5	C8	H7	108.470
C5	C8	C12	111.557	H6	C8	H7	107.290
H6	C8	C12	110.112	H7	C8	C12	110.449
C8	C12	H9	110.439	C8	C12	H10	110.438
C8	C12	H11	110.477	H9	C12	H10	108.647
H9	C12	H11	108.667	H10	C12	H11	108.106

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/STO-3G

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	0.185
2	H	0.180
3	N	-0.376
4	O	-0.218
5	C	0.206
6	H	0.072
7	H	0.082
8	C	-0.150
9	H	0.074
10	H	0.081
11	H	0.079
12	C	-0.216

	x	y	z	Total
	-0.422	-2.024	1.182	2.382
CHELPG
AIM
ESP

	x	y	z
x	4.184	0.228	-0.050
y	0.228	4.063	-0.075
z	-0.050	-0.075	2.083

<r²>	133.263
(<r²>)^1/2	11.544

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)