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	hartrees
Energy at 0K	-245.179397
Energy at 298.15K	-245.187034
Nuclear repulsion energy	171.409019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3351	2.02
2	A	3409	3154	1.73
3	A	3380	3128	2.78
4	A	3376	3123	2.12
5	A	3317	3068	2.09
6	A	3217	2976	6.84
7	A	3213	2972	0.44
8	A	1787	1653	50.47
9	A	1712	1584	9.30
10	A	1644	1521	3.96
11	A	1636	1513	2.83
12	A	1606	1486	1.55
13	A	1527	1413	1.05
14	A	1406	1301	1.58
15	A	1339	1239	0.45
16	A	1249	1156	85.21
17	A	1149	1063	12.73
18	A	1122	1038	0.13
19	A	1059	980	15.48
20	A	1036	959	2.38
21	A	829	767	10.12
22	A	770	713	14.44
23	A	620	574	155.80
24	A	525	486	11.11
25	A	501	464	59.51
26	A	418	387	16.44
27	A	369	341	29.63
28	A	218	202	2.56
29	A	163	151	0.11
30	A	31	29	0.69

Atom	x (Å)	y (Å)	z (Å)
H1	-2.658	-0.053	0.206
H2	-1.791	-1.535	0.390
N3	-1.819	-0.610	-0.133
O4	-0.550	1.434	0.023
C5	-0.568	0.168	0.020
H6	0.690	-1.411	0.949
H7	0.649	-1.473	-0.843
C8	0.713	-0.784	0.029
H9	2.920	-0.639	0.003
H10	2.090	0.642	-0.952
H11	2.105	0.732	0.840
C12	2.043	0.040	-0.024

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7269	1.0625	2.5855	2.1100	3.6883	3.7491	3.4541	5.6124	4.9362	4.8686	4.7078
H2	1.7269		1.0623	3.2382	2.1286	2.5456	2.7347	2.6389	4.8110	4.6477	4.5297	4.1655
N3	1.0625	1.0623		2.4110	1.4816	2.8472	2.7098	2.5436	4.7414	4.1860	4.2601	3.9185
O4	2.5855	3.2382	2.4110		1.2663	3.2389	3.2616	2.5527	4.0422	2.9238	2.8656	2.9450
C5	2.1100	2.1286	1.4816	1.2663		2.2220	2.2176	1.5959	3.5798	2.8694	2.8521	2.6146
H6	3.6883	2.5456	2.8472	3.2389	2.2220		1.7938	1.1140	2.5433	3.1296	2.5708	2.2102
H7	3.7491	2.7347	2.7098	3.2616	2.2176	1.7938		1.1129	2.5627	2.5614	3.1326	2.2143
C8	3.4541	2.6389	2.5436	2.5527	1.5959	1.1140	1.1129		2.2118	2.2120	2.2122	1.5656
H9	5.6124	4.8110	4.7414	4.0422	3.5798	2.5433	2.5627	2.2118		1.8006	1.8010	1.1089
H10	4.9362	4.6477	4.1860	2.9238	2.8694	3.1296	2.5614	2.2120	1.8006		1.7947	1.1082
H11	4.8686	4.5297	4.2601	2.8656	2.8521	2.5708	3.1326	2.2122	1.8010	1.7947		1.1083
C12	4.7078	4.1655	3.9185	2.9450	2.6146	2.2102	2.2143	1.5656	1.1089	1.1082	1.1083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.731	H1	N3	C5	110.998
H2	N3	C5	112.555	N3	C5	O4	122.469
N3	C5	C8	111.435	O4	C5	C8	125.830
C5	C8	H6	108.861	C5	C8	H7	108.586
C5	C8	C12	111.582	H6	C8	H7	107.319
H6	C8	C12	109.996	H7	C8	C12	110.381
C8	C12	H9	110.423	C8	C12	H10	110.473
C8	C12	H11	110.483	H9	C12	H10	108.616
H9	C12	H11	108.646	H10	C12	H11	108.132

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: BLYP/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	0.178
2	H	0.174
3	N	-0.351
4	O	-0.198
5	C	0.178
6	H	0.069
7	H	0.079
8	C	-0.145
9	H	0.072
10	H	0.078
11	H	0.077
12	C	-0.210

	x	y	z	Total
	-0.469	-1.918	1.182	2.301
CHELPG
AIM
ESP

	x	y	z
x	4.493	0.253	-0.040
y	0.253	4.195	-0.079
z	-0.040	-0.079	2.146

<r²>	135.855
(<r²>)^1/2	11.656

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)