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	hartrees
Energy at 0K	-247.245673
Energy at 298.15K	-247.251052
HF Energy	-247.245673
Nuclear repulsion energy	162.316690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3614	31.54
2	A	3532	3478	31.74
3	A	3187	3138	3.45
4	A	3099	3051	10.96
5	A	3087	3039	14.87
6	A	1703	1677	236.11
7	A	1640	1615	49.76
8	A	1585	1561	92.21
9	A	1410	1389	68.00
10	A	1323	1302	33.87
11	A	1254	1235	121.42
12	A	1084	1067	3.60
13	A	1009	994	6.35
14	A	989	974	33.17
15	A	968	954	13.07
16	A	795	783	13.80
17	A	792	779	5.48
18	A	602	593	1.39
19	A	600	591	8.29
20	A	459	452	5.05
21	A	453	446	8.28
22	A	272	268	6.83
23	A	132	130	72.80
24	A	86	84	101.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	-0.642	0.000
C2	-0.477	0.132	0.000
N3	-1.606	-0.648	-0.000
O4	-0.532	1.356	0.000
C5	1.986	-0.025	-0.000
H6	0.746	-1.730	0.000
H7	-2.505	-0.193	0.000
H8	-1.568	-1.654	0.000
H9	2.032	1.061	-0.000
H10	2.918	-0.581	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4961	2.4095	2.4031	1.3338	1.0891	3.3390	2.5784	2.0999	2.1156
C2	1.4961		1.3722	1.2256	2.4678	2.2271	2.0541	2.0923	2.6758	3.4691
N3	2.4095	1.3722		2.2741	3.6456	2.5887	1.0077	1.0061	4.0197	4.5247
O4	2.4031	1.2256	2.2741		2.8713	3.3397	2.5091	3.1832	2.5808	3.9562
C5	1.3338	2.4678	3.6456	2.8713		2.1081	4.4942	3.9096	1.0866	1.0854
H6	1.0891	2.2271	2.5887	3.3397	2.1081		3.5959	2.3155	3.0727	2.4574
H7	3.3390	2.0541	1.0077	2.5091	4.4942	3.5959		1.7349	4.7076	5.4372
H8	2.5784	2.0923	1.0061	3.1832	3.9096	2.3155	1.7349		4.5091	4.6129
H9	2.0999	2.6758	4.0197	2.5808	1.0866	3.0727	4.7076	4.5091		1.8653
H10	2.1156	3.4691	4.5247	3.9562	1.0854	2.4574	5.4372	4.6129	1.8653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.225	C1	C2	O4	123.694
C1	C5	H9	120.017	C1	C5	H10	121.627
C2	C1	C5	121.291	C2	C1	H6	118.115
C2	N3	H7	118.533	C2	N3	H8	122.482
N3	C2	O4	122.080	C5	C1	H6	120.594
H7	N3	H8	118.984	H9	C5	H10	118.357

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B97D3/aug-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	0.128
2	C	0.674
3	N	-0.104
4	O	-0.724
5	C	-0.663
6	H	0.166
7	H	0.006
8	H	0.052
9	H	0.230
10	H	0.234

	x	y	z	Total
	-0.361	-3.542	0.001	3.560
CHELPG
AIM
ESP

	x	y	z
x	10.741	0.734	0.000
y	0.734	8.107	0.000
z	0.000	0.000	5.316

<r²>	116.434
(<r²>)^1/2	10.790

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)