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	hartrees
Energy at 0K	-248.469694
Energy at 298.15K	-248.477603
Nuclear repulsion energy	176.465267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3600	25.13
2	A	3467	3461	17.74
3	A	3056	3050	17.81
4	A	3035	3029	29.18
5	A	2982	2976	19.33
6	A	2972	2966	26.93
7	A	2948	2942	22.82
8	A	1671	1668	294.16
9	A	1566	1563	77.76
10	A	1439	1437	8.76
11	A	1429	1426	6.30
12	A	1406	1403	6.14
13	A	1353	1350	6.72
14	A	1335	1332	54.94
15	A	1240	1238	15.26
16	A	1228	1226	97.03
17	A	1076	1074	2.13
18	A	1056	1054	0.29
19	A	1014	1012	6.30
20	A	971	969	2.88
21	A	782	780	4.16
22	A	755	753	3.74
23	A	632	631	2.83
24	A	575	574	7.47
25	A	494	493	6.68
26	A	422	422	3.22
27	A	248	248	8.59
28	A	198	197	55.27
29	A	192	191	113.08
30	A	29	29	2.17

Atom	x (Å)	y (Å)	z (Å)
H1	-2.617	-0.070	-0.184
H2	-1.760	-1.596	-0.150
N3	-1.738	-0.580	-0.129
O4	-0.563	1.373	0.074
C5	-0.567	0.136	0.041
H6	0.740	-1.029	1.274
H7	0.608	-1.649	-0.383
C8	0.702	-0.718	0.210
H9	2.877	-0.589	0.045
H10	1.997	0.304	-1.236
H11	2.073	0.974	0.415
C12	1.991	0.038	-0.163

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7503	1.0178	2.5226	2.0721	3.7835	3.5959	3.4048	5.5230	4.7475	4.8414	4.6092
H2	1.7503		1.0161	3.2084	2.1116	2.9325	2.3800	2.6391	4.7494	4.3487	4.6491	4.0919
N3	1.0178	1.0161		2.2878	1.3829	2.8827	2.5902	2.4677	4.6183	3.9953	4.1512	3.7802
O4	2.5226	3.2084	2.2878		1.2371	2.9846	3.2726	2.4478	3.9602	3.0685	2.6879	2.8917
C5	2.0721	2.1116	1.3829	1.2371		2.1418	2.1784	1.5394	3.5196	2.8698	2.7949	2.5682
H6	3.7835	2.9325	2.8827	2.9846	2.1418		1.7739	1.1093	2.5045	3.1078	2.5547	2.1842
H7	3.5959	2.3800	2.5902	3.2726	2.1784	1.7739		1.1076	2.5411	2.5443	3.1083	2.1929
C8	3.4048	2.6391	2.4677	2.4478	1.5394	1.1093	1.1076		2.1847	2.1938	2.1869	1.5402
H9	5.5230	4.7494	4.6183	3.9602	3.5196	2.5045	2.5411	2.1847		1.7915	1.7958	1.1050
H10	4.7475	4.3487	3.9953	3.0685	2.8698	3.1078	2.5443	2.1938	1.7915		1.7830	1.1049
H11	4.8414	4.6491	4.1512	2.6879	2.7949	2.5547	3.1083	2.1869	1.7958	1.7830		1.1028
C12	4.6092	4.0919	3.7802	2.8917	2.5682	2.1842	2.1929	1.5402	1.1050	1.1049	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.768	H1	N3	C5	118.555
H2	N3	C5	122.593	N3	C5	O4	121.568
N3	C5	C8	115.117	O4	C5	C8	123.304
C5	C8	H6	106.800	C5	C8	H7	109.684
C5	C8	C12	113.013	H6	C8	H7	106.295
H6	C8	C12	109.993	H7	C8	C12	110.765
C8	C12	H9	110.283	C8	C12	H10	110.998
C8	C12	H11	110.576	H9	C12	H10	108.320
H9	C12	H11	108.853	H10	C12	H11	107.728

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.147
2	H	-0.141
3	N	0.236
4	O	-0.518
5	C	0.386
6	H	-0.366
7	H	-0.480
8	C	0.994
9	H	-0.334
10	H	-0.317
11	H	-0.286
12	C	0.973

	x	y	z	Total
	-0.703	-3.604	-0.073	3.672
CHELPG
AIM
ESP

	x	y	z
x	9.686	0.414	0.176
y	0.414	8.603	-0.011
z	0.176	-0.011	6.441

<r²>	131.694
(<r²>)^1/2	11.476

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)