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	hartrees
Energy at 0K	-248.476792
Energy at 298.15K
HF Energy	-248.476792
Nuclear repulsion energy	178.167265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3613	22.41
2	A	3527	3477	16.63
3	A	3078	3035	22.22
4	A	3061	3018	31.58
5	A	3002	2960	19.54
6	A	2995	2953	28.81
7	A	2967	2926	24.60
8	A	1726	1702	266.20
9	A	1584	1562	84.41
10	A	1476	1455	7.95
11	A	1466	1445	6.33
12	A	1438	1418	6.62
13	A	1388	1369	7.03
14	A	1360	1341	54.20
15	A	1264	1247	1.20
16	A	1253	1236	110.79
17	A	1098	1083	2.01
18	A	1076	1061	0.31
19	A	1033	1019	5.35
20	A	986	972	2.49
21	A	801	790	5.81
22	A	763	753	5.24
23	A	631	622	2.44
24	A	587	579	8.94
25	A	491	484	3.77
26	A	432	426	2.97
27	A	257	254	9.43
28	A	203	201	0.13
29	A	170	167	172.99
30	A	21i	21i	3.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.976	0.039	-0.117
C2	-0.688	-0.734	0.149
C3	0.563	0.140	0.029
O4	0.536	1.361	0.059
N5	1.734	-0.559	-0.115
H6	-2.849	-0.602	0.041
H7	-2.048	0.903	0.547
H8	-2.002	0.412	-1.145
H9	-0.597	-1.593	-0.527
H10	-0.694	-1.148	1.168
H11	1.766	-1.563	-0.040
H12	2.601	-0.046	-0.084

	C1	C2	C3	O4	N5	H6	H7	H8	H9	H10	H11	H12
C1		1.5261	2.5452	2.8445	3.7582	1.0942	1.0922	1.0938	2.1756	2.1679	4.0706	4.5783
C2	1.5261		1.5304	2.4282	2.4424	2.1686	2.1658	2.1716	1.0973	1.0990	2.5961	3.3682
C3	2.5452	1.5304		1.2221	1.3714	3.4919	2.7694	2.8336	2.1584	2.1296	2.0853	2.0499
O4	2.8445	2.4282	1.2221		2.2701	3.9133	2.6694	2.9654	3.2184	3.0059	3.1732	2.5030
N5	3.7582	2.4424	1.3714	2.2701		4.5863	4.1088	3.9953	2.5838	2.8086	1.0065	1.0081
H6	1.0942	2.1686	3.4919	3.9133	4.5863		1.7784	1.7748	2.5253	2.4924	4.7146	5.4803
H7	1.0922	2.1658	2.7694	2.6694	4.1088	1.7784		1.7620	3.0808	2.5345	4.5792	4.7871
H8	1.0938	2.1716	2.8336	2.9654	3.9953	1.7748	1.7620		2.5248	3.0803	4.3945	4.7460
H9	2.1756	1.0973	2.1584	3.2184	2.5838	2.5253	3.0808	2.5248		1.7552	2.4127	3.5809
H10	2.1679	1.0990	2.1296	3.0059	2.8086	2.4924	2.5345	3.0803	1.7552		2.7719	3.6935
H11	4.0706	2.5961	2.0853	3.1732	1.0065	4.7146	4.5792	4.3945	2.4127	2.7719		1.7322
H12	4.5783	3.3682	2.0499	2.5030	1.0081	5.4803	4.7871	4.7460	3.5809	3.6935	1.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	33.502	H1	N3	C5	147.220
H2	N3	C5	113.738	N3	C5	O4	26.790
N3	C5	C8	18.229	O4	C5	C8	41.252
C5	C8	H6	95.104	C5	C8	H7	78.005
C5	C8	C12	8.901	H6	C8	H7	60.289
H6	C8	C12	103.077	H7	C8	C12	79.034
C8	C12	H9	31.071	C8	C12	H10	39.773
C8	C12	H11	70.106	H9	C12	H10	27.953
H9	C12	H11	40.234	H10	C12	H11	40.290

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B97D3/cc-pVTZ

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	C	-0.255
2	C	-0.159
3	C	0.208
4	O	-0.317
5	N	-0.203
6	H	0.079
7	H	0.099
8	H	0.086
9	H	0.075
10	H	0.092
11	H	0.146
12	H	0.148

	x	y	z	Total
	0.923	-3.461	0.152	3.585
CHELPG
AIM
ESP

	x	y	z
x	8.574	-0.365	-0.108
y	-0.365	7.563	-0.001
z	-0.108	-0.001	5.447

<r²>	128.929
(<r²>)^1/2	11.355

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)