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	hartrees
Energy at 0K	-245.931224
Energy at 298.15K	-245.937291
Nuclear repulsion energy	162.240873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3533	26.87
2	A	3533	3409	33.91
3	A	3259	3144	3.45
4	A	3182	3070	12.08
5	A	3165	3054	3.72
6	A	1749	1688	128.64
7	A	1691	1632	69.00
8	A	1668	1609	67.89
9	A	1476	1424	60.15
10	A	1380	1332	35.03
11	A	1316	1270	141.89
12	A	1130	1091	5.78
13	A	1070	1032	5.04
14	A	1041	1004	47.13
15	A	1026	990	12.65
16	A	854	824	65.92
17	A	801	773	7.90
18	A	649	626	56.07
19	A	628	606	5.56
20	A	509	491	161.39
21	A	481	464	5.99
22	A	460	444	91.24
23	A	288	278	9.36
24	A	149	144	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.794	-0.672	-0.000
C2	0.473	0.127	-0.000
N3	1.616	-0.630	-0.000
O4	0.486	1.369	-0.000
C5	-1.963	-0.036	0.000
H6	-0.725	-1.755	-0.000
H7	2.511	-0.153	0.000
H8	1.601	-1.641	0.001
H9	-1.969	1.050	0.000
H10	-2.913	-0.557	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4976	2.4105	2.4086	1.3306	1.0857	3.3450	2.5840	2.0840	2.1226
C2	1.4976		1.3710	1.2420	2.4417	2.2308	2.0566	2.0975	2.6106	3.4548
N3	2.4105	1.3710		2.2962	3.6282	2.5975	1.0136	1.0118	3.9592	4.5303
O4	2.4086	1.2420	2.2962		2.8236	3.3503	2.5328	3.2103	2.4757	3.9069
C5	1.3306	2.4417	3.6282	2.8236		2.1182	4.4752	3.9090	1.0860	1.0835
H6	1.0857	2.2308	2.5975	3.3503	2.1182		3.6104	2.3287	3.0682	2.4950
H7	3.3450	2.0566	1.0136	2.5328	4.4752	3.6104		1.7445	4.6382	5.4390
H8	2.5840	2.0975	1.0118	3.2103	3.9090	2.3287	1.7445		4.4708	4.6430
H9	2.0840	2.6106	3.9592	2.4757	1.0860	3.0682	4.6382	4.4708		1.8635
H10	2.1226	3.4548	4.5303	3.9069	1.0835	2.4950	5.4390	4.6430	1.8635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.280	C1	C2	O4	122.811
C1	C5	H9	118.825	C1	C5	H10	122.778
C2	C1	C5	119.271	C2	C1	H6	118.571
C2	N3	H7	118.427	C2	N3	H8	122.642
N3	C2	O4	122.909	C5	C1	H6	122.158
H7	N3	H8	118.931	H9	C5	H10	118.397

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B3LYP/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	ESP
1	C	-0.261	-0.367
2	C	0.642	0.771
3	N	-0.763	-0.943
4	O	-0.513	-0.516
5	C	-0.330	-0.256
6	H	0.178	0.178
7	H	0.319	0.413
8	H	0.311	0.399
9	H	0.224	0.159
10	H	0.193	0.163

	x	y	z	Total
	0.684	-3.421	0.003	3.489
CHELPG
AIM
ESP	0.676	-3.420	0.003	3.486

	x	y	z
x	7.994	-0.800	-0.000
y	-0.800	5.900	0.000
z	-0.000	0.000	1.692

<r²>	115.194
(<r²>)^1/2	10.733

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)