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	hartrees
Energy at 0K	-247.094265
Energy at 298.15K	-247.099569
Nuclear repulsion energy	162.196282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3620	31.43
2	A	3509	3485	32.37
3	A	3170	3148	2.25
4	A	3079	3057	10.45
5	A	3068	3047	11.93
6	A	1713	1701	209.33
7	A	1639	1627	32.55
8	A	1557	1546	105.81
9	A	1388	1378	79.91
10	A	1314	1305	34.91
11	A	1246	1237	73.68
12	A	1073	1066	1.82
13	A	996	989	2.99
14	A	983	976	32.56
15	A	956	950	11.31
16	A	790	784	5.75
17	A	789	783	13.97
18	A	606	602	1.78
19	A	593	589	7.98
20	A	452	449	8.88
21	A	449	446	4.99
22	A	266	264	6.98
23	A	130	129	18.43
24	A	65	64	150.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	-0.650	-0.001
C2	-0.477	0.130	-0.000
N3	-1.609	-0.643	-0.001
O4	-0.521	1.358	-0.000
C5	1.981	-0.026	0.001
H6	0.745	-1.743	-0.002
H7	-2.509	-0.179	0.005
H8	-1.576	-1.654	0.007
H9	2.011	1.065	0.002
H10	2.923	-0.574	0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4971	2.4097	2.4042	1.3351	1.0939	3.3432	2.5801	2.0989	2.1236
C2	1.4971		1.3714	1.2286	2.4628	2.2360	2.0559	2.0959	2.6572	3.4720
N3	2.4097	1.3714		2.2782	3.6427	2.5976	1.0129	1.0112	4.0025	4.5325
O4	2.4042	1.2286	2.2782		2.8596	3.3491	2.5132	3.1917	2.5486	3.9490
C5	1.3351	2.4628	3.6427	2.8596		2.1154	4.4928	3.9118	1.0916	1.0896
H6	1.0939	2.2360	2.5976	3.3491	2.1154		3.6099	2.3222	3.0798	2.4721
H7	3.3432	2.0559	1.0129	2.5132	4.4928	3.6099		1.7453	4.6880	5.4465
H8	2.5801	2.0959	1.0112	3.1917	3.9118	2.3222	1.7453		4.5008	4.6268
H9	2.0989	2.6572	4.0025	2.5486	1.0916	3.0798	4.6880	4.5008		1.8757
H10	2.1236	3.4720	4.5325	3.9490	1.0896	2.4721	5.4465	4.6268	1.8757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.224	C1	C2	O4	123.489
C1	C5	H9	119.414	C1	C5	H10	121.962
C2	C1	C5	120.716	C2	C1	H6	118.480
C2	N3	H7	118.368	C2	N3	H8	122.480
N3	C2	O4	122.287	C5	C1	H6	120.803
H7	N3	H8	119.145	H9	C5	H10	118.624

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: PBEPBE/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	-0.120
2	C	0.209
3	N	-0.190
4	O	-0.302
5	C	-0.213
6	H	0.082
7	H	0.149
8	H	0.145
9	H	0.125
10	H	0.116

	x	y	z	Total
	-0.565	-3.492	0.019	3.538
CHELPG
AIM
ESP

	x	y	z
x	10.007	0.799	0.000
y	0.799	7.362	0.001
z	0.000	0.001	3.945

<r²>	116.144
(<r²>)^1/2	10.777

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)