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	hartrees
Energy at 0K	-247.240713
Energy at 298.15K	-247.246085
HF Energy	-247.240713
Nuclear repulsion energy	162.367590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3620	27.89
2	A	3533	3484	29.08
3	A	3187	3143	4.37
4	A	3099	3056	12.14
5	A	3086	3043	16.25
6	A	1717	1693	214.49
7	A	1644	1621	38.47
8	A	1584	1562	93.68
9	A	1410	1391	66.95
10	A	1325	1307	31.53
11	A	1257	1240	109.28
12	A	1086	1071	3.64
13	A	1011	997	5.28
14	A	992	978	31.42
15	A	965	951	11.67
16	A	794	783	14.29
17	A	791	780	6.53
18	A	606	597	6.98
19	A	598	589	3.94
20	A	460	453	4.90
21	A	451	445	8.66
22	A	273	270	6.71
23	A	133	131	63.93
24	A	81	79	112.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.803	-0.644	-0.006
C2	-0.477	0.132	-0.002
N3	-1.606	-0.648	-0.013
O4	-0.529	1.356	-0.001
C5	1.984	-0.025	0.006
H6	0.746	-1.732	-0.020
H7	-2.502	-0.190	0.046
H8	-1.567	-1.650	0.069
H9	2.024	1.060	0.017
H10	2.919	-0.577	0.003

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4969	2.4090	2.4026	1.3334	1.0893	3.3363	2.5755	2.0973	2.1170
C2	1.4969		1.3725	1.2246	2.4660	2.2294	2.0512	2.0903	2.6683	3.4691
N3	2.4090	1.3725		2.2750	3.6437	2.5897	1.0077	1.0062	4.0126	4.5255
O4	2.4026	1.2246	2.2750		2.8672	3.3403	2.5075	3.1808	2.5703	3.9523
C5	1.3334	2.4660	3.6437	2.8672		2.1085	4.4892	3.9054	1.0866	1.0855
H6	1.0893	2.2294	2.5897	3.3403	2.1085		3.5957	2.3159	3.0714	2.4609
H7	3.3363	2.0512	1.0077	2.5075	4.4892	3.5957		1.7336	4.6964	5.4348
H8	2.5755	2.0903	1.0062	3.1808	3.9054	2.3159	1.7336		4.4998	4.6127
H9	2.0973	2.6683	4.0126	2.5703	1.0866	3.0714	4.6964	4.4998		1.8658
H10	2.1170	3.4691	4.5255	3.9523	1.0855	2.4609	5.4348	4.6127	1.8658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.387	C1	C2	O4	123.665
C1	C5	H9	119.684	C1	C5	H10	121.882
C2	C1	C5	120.953	C2	C1	H6	118.380
C2	N3	H7	117.904	C2	N3	H8	122.014
N3	C2	O4	121.948	C5	C1	H6	120.667
H7	N3	H8	118.425	H9	C5	H10	118.434

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B97D3/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	-0.114
2	C	0.227
3	N	-0.198
4	O	-0.323
5	C	-0.209
6	H	0.087
7	H	0.149
8	H	0.147
9	H	0.124
10	H	0.109

	x	y	z	Total
	-0.477	-3.490	0.193	3.527
CHELPG
AIM
ESP

	x	y	z
x	9.925	0.790	0.002
y	0.790	7.294	0.011
z	0.002	0.011	3.941

<r²>	116.033
(<r²>)^1/2	10.772

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)