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	hartrees
Energy at 0K	-46.992096
Energy at 298.15K	-47.000463
Nuclear repulsion energy	98.344834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3630	22.79
2	A	3592	3478	27.38
3	A	3153	3053	43.46
4	A	3129	3030	67.88
5	A	3087	2989	31.36
6	A	3048	2952	32.13
7	A	3037	2941	41.90
8	A	1671	1618	293.13
9	A	1631	1579	63.00
10	A	1519	1471	14.03
11	A	1504	1457	10.02
12	A	1484	1437	10.72
13	A	1426	1381	11.93
14	A	1399	1355	88.36
15	A	1304	1263	68.79
16	A	1276	1236	48.34
17	A	1119	1083	3.87
18	A	1105	1071	2.14
19	A	1058	1025	7.00
20	A	1018	986	5.73
21	A	811	785	19.44
22	A	790	765	1.41
23	A	671	650	70.29
24	A	598	579	81.57
25	A	526	509	144.74
26	A	495	479	55.26
27	A	423	410	3.75
28	A	253	245	9.17
29	A	201	195	0.69
30	A	38	37	3.66

Atom	x (Å)	y (Å)	z (Å)
H1	-2.614	-0.059	-0.282
H2	-1.757	-1.587	-0.209
N3	-1.744	-0.573	-0.165
O4	-0.586	1.417	0.104
C5	-0.576	0.151	0.067
H6	0.789	-0.850	1.392
H7	0.583	-1.689	-0.161
C8	0.699	-0.692	0.301
H9	2.877	-0.544	0.045
H10	1.941	0.122	-1.329
H11	2.040	1.037	0.195
C12	1.972	0.024	-0.230

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7537	1.0171	2.5377	2.0785	3.8744	3.5908	3.4227	5.5224	4.6775	4.8048	4.5866
H2	1.7537		1.0149	3.2397	2.1200	3.0973	2.3430	2.6635	4.7574	4.2254	4.6334	4.0620
N3	1.0171	1.0149		2.3187	1.3946	2.9869	2.5812	2.4902	4.6267	3.9272	4.1285	3.7643
O4	2.5377	3.2397	2.3187		1.2665	2.9476	3.3296	2.4773	3.9805	3.1813	2.6548	2.9316
C5	2.0785	2.1200	1.3946	1.2665		2.1494	2.1868	1.5459	3.5225	2.8789	2.7646	2.5679
H6	3.8744	3.0973	2.9869	2.9476	2.1494		1.7775	1.1065	2.5038	3.1109	2.5608	2.1894
H7	3.5908	2.3430	2.5812	3.3296	2.1868	1.7775		1.1052	2.5725	2.5474	3.1115	2.2062
C8	3.4227	2.6635	2.4902	2.4773	1.5459	1.1065	1.1052		2.1984	2.2051	2.1906	1.5537
H9	5.5224	4.7574	4.6267	3.9805	3.5225	2.5038	2.5725	2.1984		1.7909	1.7955	1.1039
H10	4.6775	4.2254	3.9272	3.1813	2.8789	3.1109	2.5474	2.2051	1.7909		1.7807	1.1038
H11	4.8048	4.6334	4.1285	2.6548	2.7646	2.5608	3.1115	2.1906	1.7955	1.7807		1.1010
C12	4.5866	4.0620	3.7643	2.9316	2.5679	2.1894	2.2062	1.5537	1.1039	1.1038	1.1010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.320	H1	N3	C5	118.213
H2	N3	C5	122.462	N3	C5	O4	121.153
N3	C5	C8	115.651	O4	C5	C8	123.184
C5	C8	H6	107.094	C5	C8	H7	110.043
C5	C8	C12	111.884	H6	C8	H7	106.967
H6	C8	C12	109.629	H7	C8	C12	111.025
C8	C12	H9	110.490	C8	C12	H10	111.017
C8	C12	H11	110.043	H9	C12	H10	108.433
H9	C12	H11	109.044	H10	C12	H11	107.739

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/CEP-31G

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	0.317
2	H	0.302
3	N	-0.387
4	O	-0.138
5	C	-0.193
6	H	0.145
7	H	0.119
8	C	-0.179
9	H	0.155
10	H	0.140
11	H	0.187
12	C	-0.469

	x	y	z	Total
	-0.659	-4.213	-0.193	4.268
CHELPG
AIM
ESP

	x	y	z
x	7.073	0.402	0.201
y	0.402	6.714	0.029
z	0.201	0.029	4.463

<r²>	109.874
(<r²>)^1/2	10.482

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)