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	hartrees
Energy at 0K	-47.004345
Energy at 298.15K	-47.012789
Nuclear repulsion energy	98.687221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3623	16.03
2	A	3558	3468	19.36
3	A	3111	3031	28.49
4	A	3083	3005	53.45
5	A	3040	2962	27.02
6	A	3001	2925	26.07
7	A	2992	2915	43.06
8	A	1670	1628	274.04
9	A	1635	1593	82.60
10	A	1530	1491	12.62
11	A	1516	1477	9.87
12	A	1496	1458	9.62
13	A	1431	1394	14.10
14	A	1398	1362	72.18
15	A	1311	1278	67.19
16	A	1280	1247	50.21
17	A	1127	1098	4.95
18	A	1105	1077	3.33
19	A	1059	1032	7.99
20	A	1014	988	3.11
21	A	815	794	11.98
22	A	790	769	1.89
23	A	679	662	54.50
24	A	598	583	71.10
25	A	519	506	103.58
26	A	491	478	95.46
27	A	423	412	3.83
28	A	254	247	8.81
29	A	206	201	1.13
30	A	47	46	4.19

Atom	x (Å)	y (Å)	z (Å)
H1	-2.591	-0.095	-0.333
H2	-1.716	-1.600	-0.223
N3	-1.722	-0.592	-0.184
O4	-0.606	1.412	0.110
C5	-0.577	0.149	0.078
H6	0.819	-0.731	1.440
H7	0.595	-1.687	-0.030
C8	0.705	-0.660	0.347
H9	2.869	-0.512	0.040
H10	1.909	0.023	-1.359
H11	2.021	1.058	0.074
C12	1.957	0.019	-0.263

	H1	H2	N3	O4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.7448	1.0121	2.5319	2.0701	3.8963	3.5749	3.4134	5.4888	4.6173	4.7723	4.5507
H2	1.7448		1.0097	3.2280	2.1087	3.1543	2.3207	2.6594	4.7196	4.1311	4.5963	4.0145
N3	1.0121	1.0097		2.3124	1.3882	3.0193	2.5677	2.4859	4.5970	3.8653	4.0990	3.7303
O4	2.5319	3.2280	2.3124		1.2645	2.8974	3.3273	2.4643	3.9730	3.2273	2.6516	2.9416
C5	2.0701	2.1087	1.3882	1.2645		2.1398	2.1810	1.5402	3.5091	2.8746	2.7534	2.5607
H6	3.8963	3.1543	3.0193	2.8974	2.1398		1.7677	1.1009	2.4917	3.0970	2.5520	2.1809
H7	3.5749	2.3207	2.5677	3.3273	2.1810	1.7677		1.0996	2.5606	2.5337	3.0960	2.1957
C8	3.4134	2.6594	2.4859	2.4643	1.5402	1.1009	1.0996		2.1901	2.1971	2.1819	1.5493
H9	5.4888	4.7196	4.5970	3.9730	3.5091	2.4917	2.5606	2.1901		1.7793	1.7849	1.0975
H10	4.6173	4.1311	3.8653	3.2273	2.8746	3.0970	2.5337	2.1971	1.7793		1.7718	1.0976
H11	4.7723	4.5963	4.0990	2.6516	2.7534	2.5520	3.0960	2.1819	1.7849	1.7718		1.0947
C12	4.5507	4.0145	3.7303	2.9416	2.5607	2.1809	2.1957	1.5493	1.0975	1.0976	1.0947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	119.305	H1	N3	C5	118.337
H2	N3	C5	122.355	N3	C5	O4	121.251
N3	C5	C8	116.087	O4	C5	C8	122.655
C5	C8	H6	107.053	C5	C8	H7	110.308
C5	C8	C12	111.957	H6	C8	H7	106.896
H6	C8	C12	109.593	H7	C8	C12	110.832
C8	C12	H9	110.517	C8	C12	H10	111.061
C8	C12	H11	110.027	H9	C12	H10	108.304
H9	C12	H11	109.019	H10	C12	H11	107.839

All results from a given calculation for C₃H₇NO (Propanamide)

using model chemistry: B3LYP/CEP-121G

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	0.325
2	H	0.314
3	N	-0.499
4	O	-0.205
5	C	0.121
6	H	0.171
7	H	0.128
8	C	-0.351
9	H	0.145
10	H	0.148
11	H	0.185
12	C	-0.483

	x	y	z	Total
	-0.651	-4.123	-0.201	4.179
CHELPG
AIM
ESP

	x	y	z
x	7.579	0.355	0.286
y	0.355	7.185	0.068
z	0.286	0.068	5.098

<r²>	109.394
(<r²>)^1/2	10.459

All results from a given calculation for C3H7NO (Propanamide)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₃H₇NO (Propanamide)