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	hartrees
Energy at 0K	-248.550317
Energy at 298.15K	-248.558322
Nuclear repulsion energy	178.585225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3606	30.74
2	A	3601	3475	30.10
3	A	3137	3028	16.34
4	A	3119	3010	25.87
5	A	3057	2950	17.04
6	A	3051	2945	22.02
7	A	3021	2915	19.93
8	A	1802	1739	254.94
9	A	1617	1560	97.35
10	A	1502	1450	7.97
11	A	1492	1440	5.35
12	A	1467	1416	4.25
13	A	1413	1364	4.64
14	A	1399	1350	60.82
15	A	1287	1242	48.49
16	A	1283	1238	59.75
17	A	1122	1083	1.80
18	A	1100	1061	0.22
19	A	1060	1023	3.19
20	A	1004	969	2.53
21	A	818	789	8.02
22	A	786	759	3.93
23	A	644	622	4.34
24	A	601	580	11.29
25	A	504	486	3.50
26	A	438	423	3.23
27	A	257	248	9.76
28	A	202	195	0.32
29	A	173	167	187.39
30	A	36	35	2.45

Atom	x (Å)	y (Å)	z (Å)
H1	-2.597	-0.025	-0.072
H2	-1.781	-1.548	-0.030
N3	-1.737	-0.548	-0.108
O4	-0.522	1.354	0.057
C5	-0.562	0.140	0.027
H6	0.686	-1.179	1.144
H7	0.592	-1.587	-0.558
C8	0.682	-0.742	0.136
H9	2.847	-0.595	0.060
H10	2.013	0.418	-1.132
H11	2.025	0.901	0.560
C12	1.972	0.039	-0.107

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7287	1.0069	2.4951	2.0443	3.6861	3.5843	3.3633	5.4753	4.7511	4.7568	4.5695
H2	1.7287		1.0049	3.1647	2.0829	2.7562	2.4314	2.5968	4.7253	4.4126	4.5644	4.0749
N3	1.0069	1.0049		2.2627	1.3681	2.7996	2.5900	2.4394	4.5872	4.0052	4.0869	3.7549
O4	2.4951	3.1647	2.2627		1.2151	3.0096	3.2041	2.4187	3.8921	2.9523	2.6360	2.8240
C5	2.0443	2.0829	1.3681	1.2151		2.1320	2.1574	1.5290	3.4872	2.8372	2.7494	2.5392
H6	3.6861	2.7562	2.7996	3.0096	2.1320		1.7529	1.0987	2.4871	3.0812	2.5423	2.1689
H7	3.5843	2.4314	2.5900	3.2041	2.1574	1.7529		1.0969	2.5391	2.5226	3.0809	2.1788
C8	3.3633	2.5968	2.4394	2.4187	1.5290	1.0987	1.0969		2.1708	2.1736	2.1643	1.5271
H9	5.4753	4.7253	4.5872	3.8921	3.4872	2.4871	2.5391	2.1708		1.7732	1.7786	1.0936
H10	4.7511	4.4126	4.0052	2.9523	2.8372	3.0812	2.5226	2.1736	1.7732		1.7605	1.0935
H11	4.7568	4.5644	4.0869	2.6360	2.7494	2.5423	3.0809	2.1643	1.7786	1.7605		1.0919
C12	4.5695	4.0749	3.7549	2.8240	2.5392	2.1689	2.1788	1.5271	1.0936	1.0935	1.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	118.475	H1	N3	C5	118.007
H2	N3	C5	121.997	N3	C5	O4	122.189
N3	C5	C8	114.594	O4	C5	C8	123.217
C5	C8	H6	107.324	C5	C8	H7	109.390
C5	C8	C12	112.376	H6	C8	H7	105.951
H6	C8	C12	110.316	H7	C8	C12	111.211
C8	C12	H9	110.767	C8	C12	H10	111.004
C8	C12	H11	110.353	H9	C12	H10	108.339
H9	C12	H11	108.946	H10	C12	H11	107.331

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.259
2	H	0.255
3	N	-0.520
4	O	-0.355
5	C	0.413
6	H	0.123
7	H	0.108
8	C	-0.289
9	H	0.106
10	H	0.127
11	H	0.141
12	C	-0.366

	x	y	z	Total
	-0.950	-3.364	0.183	3.500
CHELPG
AIM
ESP

	x	y	z
x	7.498	0.302	0.104
y	0.302	6.701	0.005
z	0.104	0.005	4.721

<r²>	128.078
(<r²>)^1/2	11.317

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)