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	hartrees
Energy at 0K	-245.636311
Energy at 298.15K	-245.642245
Nuclear repulsion energy	161.260693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3544	22.25
2	A	3441	3410	25.05
3	A	3189	3160	3.10
4	A	3103	3075	13.25
5	A	3086	3058	4.51
6	A	1695	1679	111.08
7	A	1638	1623	54.45
8	A	1611	1596	60.64
9	A	1421	1408	61.20
10	A	1337	1325	35.94
11	A	1275	1263	100.21
12	A	1091	1081	4.69
13	A	1029	1020	3.37
14	A	1003	994	44.83
15	A	968	960	16.37
16	A	822	814	53.81
17	A	781	774	7.78
18	A	636	630	39.31
19	A	605	599	4.00
20	A	489	484	142.72
21	A	465	460	5.97
22	A	442	438	114.95
23	A	277	275	9.32
24	A	149	148	6.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.681	0.000
C2	-0.473	0.128	-0.000
N3	-1.623	-0.633	-0.000
O4	-0.483	1.381	0.000
C5	1.970	-0.037	0.000
H6	0.726	-1.774	0.000
H7	-2.525	-0.152	-0.000
H8	-1.605	-1.654	-0.000
H9	1.960	1.058	0.000
H10	2.931	-0.557	0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.5031	2.4170	2.4254	1.3406	1.0954	3.3600	2.5889	2.0943	2.1406
C2	1.5031		1.3787	1.2534	2.4486	2.2484	2.0702	2.1111	2.6054	3.4721
N3	2.4170	1.3787		2.3145	3.6416	2.6110	1.0221	1.0209	3.9623	4.5542
O4	2.4254	1.2534	2.3145		2.8336	3.3791	2.5529	3.2360	2.4647	3.9255
C5	1.3406	2.4486	3.6416	2.8336		2.1362	4.4956	3.9236	1.0959	1.0922
H6	1.0954	2.2484	2.6110	3.3791	2.1362		3.6326	2.3342	3.0898	2.5188
H7	3.3600	2.0702	1.0221	2.5529	4.4956	3.6326		1.7609	4.6452	5.4701
H8	2.5889	2.1111	1.0209	3.2360	3.9236	2.3342	1.7609		4.4800	4.6669
H9	2.0943	2.6054	3.9623	2.4647	1.0959	3.0898	4.6452	4.4800		1.8841
H10	2.1406	3.4721	4.5542	3.9255	1.0922	2.5188	5.4701	4.6669	1.8841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	113.936	C1	C2	O4	123.007
C1	C5	H9	118.190	C1	C5	H10	122.939
C2	C1	C5	118.763	C2	C1	H6	118.999
C2	N3	H7	118.397	C2	N3	H8	122.532
N3	C2	O4	123.057	C5	C1	H6	122.238
H7	N3	H8	119.071	H9	C5	H10	118.871

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: PBEPBE/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	-0.267
2	C	0.585
3	N	-0.739
4	O	-0.477
5	C	-0.357
6	H	0.187
7	H	0.321
8	H	0.313
9	H	0.231
10	H	0.203

	x	y	z	Total
	-0.876	-3.336	-0.000	3.449
CHELPG
AIM
ESP

	x	y	z
x	8.389	0.801	0.000
y	0.801	6.099	0.000
z	0.000	0.000	1.746

<r²>	116.078
(<r²>)^1/2	10.774

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)