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	hartrees
Energy at 0K	-248.629261
Energy at 298.15K	-248.637308
Nuclear repulsion energy	178.770885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3602	37.20
2	A	3592	3473	32.70
3	A	3118	3015	16.09
4	A	3098	2996	26.05
5	A	3045	2945	16.36
6	A	3038	2938	23.29
7	A	3013	2914	19.13
8	A	1764	1706	325.58
9	A	1619	1566	102.46
10	A	1506	1457	9.35
11	A	1496	1446	7.32
12	A	1469	1421	8.10
13	A	1419	1372	6.98
14	A	1398	1352	60.56
15	A	1291	1248	19.26
16	A	1281	1238	104.47
17	A	1121	1084	2.14
18	A	1101	1065	0.15
19	A	1055	1020	7.06
20	A	1005	972	2.34
21	A	817	790	6.15
22	A	785	759	3.76
23	A	652	630	3.63
24	A	597	577	8.03
25	A	509	492	4.60
26	A	439	424	3.20
27	A	258	250	9.42
28	A	207	200	1.78
29	A	191	185	183.18
30	A	29	28	1.67

Atom	x (Å)	y (Å)	z (Å)
H1	-2.592	-0.048	-0.154
H2	-1.756	-1.563	-0.130
N3	-1.727	-0.560	-0.112
O4	-0.541	1.351	0.067
C5	-0.562	0.137	0.034
H6	0.709	-1.080	1.214
H7	0.596	-1.613	-0.448
C8	0.689	-0.723	0.179
H9	2.843	-0.591	0.040
H10	1.990	0.356	-1.182
H11	2.051	0.931	0.476
C12	1.971	0.038	-0.140

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7310	1.0061	2.4924	2.0470	3.7196	3.5639	3.3663	5.4658	4.7133	4.7873	4.5641
H2	1.7310		1.0038	3.1630	2.0831	2.8483	2.3738	2.6033	4.7034	4.3383	4.5913	4.0561
N3	1.0061	1.0038		2.2560	1.3650	2.8221	2.5728	2.4390	4.5729	3.9750	4.1044	3.7463
O4	2.4924	3.1630	2.2560		1.2151	2.9644	3.2160	2.4136	3.9018	2.9924	2.6581	2.8421
C5	2.0470	2.0831	1.3650	1.2151		2.1183	2.1529	1.5247	3.4821	2.8357	2.7673	2.5412
H6	3.7196	2.8483	2.8221	2.9644	2.1183		1.7491	1.0947	2.4838	3.0729	2.5276	2.1620
H7	3.5639	2.3738	2.5728	3.2160	2.1529	1.7491		1.0930	2.5164	2.5217	3.0731	2.1705
C8	3.3663	2.6033	2.4390	2.4136	1.5247	1.0947	1.0930		2.1627	2.1702	2.1632	1.5246
H9	5.4658	4.7034	4.5729	3.9018	3.4821	2.4838	2.5164	2.1627		1.7662	1.7700	1.0901
H10	4.7133	4.3383	3.9750	2.9924	2.8357	3.0729	2.5217	2.1702	1.7662		1.7563	1.0899
H11	4.7873	4.5913	4.1044	2.6581	2.7673	2.5276	3.0731	2.1632	1.7700	1.7563		1.0880
C12	4.5641	4.0561	3.7463	2.8421	2.5412	2.1620	2.1705	1.5246	1.0901	1.0899	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.916	H1	N3	C5	118.598
H2	N3	C5	122.403	N3	C5	O4	121.840
N3	C5	C8	115.028	O4	C5	C8	123.121
C5	C8	H6	106.792	C5	C8	H7	109.555
C5	C8	C12	112.897	H6	C8	H7	106.162
H6	C8	C12	110.181	H7	C8	C12	110.954
C8	C12	H9	110.506	C8	C12	H10	111.123
C8	C12	H11	110.674	H9	C12	H10	108.230
H9	C12	H11	108.705	H10	C12	H11	107.499

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.192
2	H	0.208
3	N	-0.694
4	O	-0.765
5	C	0.952
6	H	0.165
7	H	0.154
8	C	-0.261
9	H	0.139
10	H	0.155
11	H	0.159
12	C	-0.404

	x	y	z	Total
	-0.739	-3.666	-0.057	3.741
CHELPG
AIM
ESP

	x	y	z
x	8.751	0.368	0.115
y	0.368	7.856	-0.014
z	0.115	-0.014	5.958

<r²>	128.669
(<r²>)^1/2	11.343

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)