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	hartrees
Energy at 0K	-247.225134
Energy at 298.15K	-247.230546
Nuclear repulsion energy	163.110600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3582	40.89
2	A	3647	3458	50.07
3	A	3299	3128	2.61
4	A	3209	3043	10.27
5	A	3194	3028	11.18
6	A	1833	1738	244.44
7	A	1734	1645	31.56
8	A	1657	1571	136.53
9	A	1464	1388	102.00
10	A	1385	1313	51.97
11	A	1310	1243	70.63
12	A	1132	1073	1.78
13	A	1049	995	3.78
14	A	1028	975	38.49
15	A	1000	948	11.05
16	A	833	790	6.06
17	A	826	783	28.14
18	A	629	597	8.61
19	A	618	586	8.97
20	A	473	448	9.52
21	A	468	443	5.51
22	A	277	263	7.53
23	A	136	129	45.05
24	A	62	59	218.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.796	-0.655	-0.005
C2	0.474	0.128	-0.002
N3	1.607	-0.630	-0.009
O4	0.506	1.347	-0.001
C5	-1.968	-0.027	0.004
H6	-0.739	-1.742	-0.015
H7	2.495	-0.158	0.033
H8	1.591	-1.634	0.052
H9	-1.994	1.058	0.013
H10	-2.910	-0.564	0.003

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4917	2.4026	2.3886	1.3303	1.0878	3.3284	2.5803	2.0909	2.1163
C2	1.4917		1.3632	1.2201	2.4470	2.2286	2.0416	2.0867	2.6374	3.4540
N3	2.4026	1.3632		2.2635	3.6256	2.5960	1.0071	1.0055	3.9770	4.5173
O4	2.3886	1.2201	2.2635		2.8302	3.3306	2.4947	3.1731	2.5166	3.9145
C5	1.3303	2.4470	3.6256	2.8302		2.1096	4.4653	3.9056	1.0853	1.0844
H6	1.0878	2.2286	2.5960	3.3306	2.1096		3.6018	2.3341	3.0680	2.4695
H7	3.3284	2.0416	1.0071	2.4947	4.4653	3.6018		1.7309	4.6508	5.4205
H8	2.5803	2.0867	1.0055	3.1731	3.9056	2.3341	1.7309		4.4834	4.6269
H9	2.0909	2.6374	3.9770	2.5166	1.0853	3.0680	4.6508	4.4834		1.8632
H10	2.1163	3.4540	4.5173	3.9145	1.0844	2.4695	5.4205	4.6269	1.8632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.542	C1	C2	O4	123.170
C1	C5	H9	119.549	C1	C5	H10	122.106
C2	C1	C5	120.144	C2	C1	H6	118.698
C2	N3	H7	118.153	C2	N3	H8	122.810
N3	C2	O4	122.287	C5	C1	H6	121.158
H7	N3	H8	118.647	H9	C5	H10	118.346

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: mPW1PW91/6-31G*

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	C	-0.187
2	C	0.603
3	N	-0.811
4	O	-0.525
5	C	-0.359
6	H	0.163
7	H	0.366
8	H	0.358
9	H	0.213
10	H	0.180

	x	y	z	Total
	0.457	-3.529	0.177	3.563
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	114.483
(<r²>)^1/2	10.700

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)