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	hartrees
Energy at 0K	-245.865361
Energy at 298.15K	-245.871478
Nuclear repulsion energy	162.773068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3547	36.17
2	A	3584	3422	46.07
3	A	3287	3138	1.95
4	A	3211	3065	10.52
5	A	3187	3043	3.07
6	A	1777	1696	149.81
7	A	1712	1634	45.80
8	A	1681	1605	94.46
9	A	1478	1410	77.17
10	A	1392	1329	57.94
11	A	1332	1271	107.66
12	A	1140	1089	4.47
13	A	1078	1029	4.69
14	A	1047	999	64.25
15	A	1041	994	8.01
16	A	868	829	79.64
17	A	816	779	7.52
18	A	661	631	75.70
19	A	633	604	5.63
20	A	527	503	207.60
21	A	485	463	5.97
22	A	473	452	37.95
23	A	288	275	10.03
24	A	147	140	6.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.789	-0.673	-0.000
C2	0.472	0.126	-0.000
N3	1.611	-0.625	-0.000
O4	0.479	1.364	-0.000
C5	-1.955	-0.036	0.000
H6	-0.722	-1.756	-0.001
H7	2.502	-0.147	0.000
H8	1.598	-1.634	0.001
H9	-1.955	1.050	0.000
H10	-2.905	-0.554	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4925	2.4008	2.4001	1.3285	1.0850	3.3333	2.5728	2.0804	2.1195
C2	1.4925		1.3644	1.2387	2.4316	2.2283	2.0490	2.0890	2.5965	3.4446
N3	2.4008	1.3644		2.2884	3.6141	2.5930	1.0113	1.0093	3.9396	4.5170
O4	2.4001	1.2387	2.2884		2.8080	3.3437	2.5250	3.1999	2.4545	3.8907
C5	1.3285	2.4316	3.6141	2.8080		2.1165	4.4584	3.8953	1.0857	1.0829
H6	1.0850	2.2283	2.5930	3.3437	2.1165		3.6037	2.3228	3.0650	2.4923
H7	3.3333	2.0490	1.0113	2.5250	4.4584	3.6037		1.7407	4.6150	5.4230
H8	2.5728	2.0890	1.0093	3.1999	3.8953	2.3228	1.7407		4.4523	4.6305
H9	2.0804	2.5965	3.9396	2.4545	1.0857	3.0650	4.6150	4.4523		1.8647
H10	2.1195	3.4446	4.5170	3.8907	1.0829	2.4923	5.4230	4.6305	1.8647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.281	C1	C2	O4	122.723
C1	C5	H9	118.685	C1	C5	H10	122.711
C2	C1	C5	118.965	C2	C1	H6	118.810
C2	N3	H7	118.437	C2	N3	H8	122.593
N3	C2	O4	122.996	C5	C1	H6	122.226
H7	N3	H8	118.971	H9	C5	H10	118.604

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: mPW1PW91/3-21G

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	-0.307
2	C	0.666
3	N	-0.814
4	O	-0.528
5	C	-0.378
6	H	0.212
7	H	0.341
8	H	0.332
9	H	0.254
10	H	0.222

	x	y	z	Total
	0.671	-3.493	0.002	3.556
CHELPG
AIM
ESP

<r²>	114.375
(<r²>)^1/2	10.695

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)