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	hartrees
Energy at 0K	-247.265130
Energy at 298.15K	-247.271086
Nuclear repulsion energy	160.674594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3614	31.64
2	A	3608	3468	51.10
3	A	3283	3156	7.80
4	A	3184	3061	17.48
5	A	3165	3043	6.62
6	A	1704	1638	114.81
7	A	1673	1608	161.05
8	A	1639	1575	107.35
9	A	1458	1401	101.23
10	A	1365	1312	68.48
11	A	1305	1254	93.32
12	A	1109	1066	5.49
13	A	1057	1016	6.86
14	A	1046	1006	66.05
15	A	1026	986	24.78
16	A	820	788	3.61
17	A	817	786	52.24
18	A	634	609	98.91
19	A	609	586	6.93
20	A	523	502	223.40
21	A	465	447	10.44
22	A	463	445	5.13
23	A	272	261	8.65
24	A	127	122	5.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.806	-0.655	-0.000
C2	0.477	0.122	-0.000
N3	1.625	-0.650	0.000
O4	0.525	1.379	-0.000
C5	-2.001	-0.029	0.000
H6	-0.742	-1.743	-0.001
H7	2.521	-0.180	0.000
H8	1.599	-1.660	0.001
H9	-2.043	1.058	0.001
H10	-2.937	-0.581	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4994	2.4309	2.4309	1.3488	1.0901	3.3609	2.6059	2.1127	2.1330
C2	1.4994		1.3836	1.2583	2.4820	2.2281	2.0668	2.1055	2.6878	3.4858
N3	2.4309	1.3836		2.3081	3.6785	2.6076	1.0120	1.0103	4.0460	4.5632
O4	2.4309	1.2583	2.3081		2.8920	3.3699	2.5330	3.2231	2.5882	3.9789
C5	1.3488	2.4820	3.6785	2.8920		2.1263	4.5245	3.9513	1.0878	1.0871
H6	1.0901	2.2281	2.6076	3.3699	2.1263		3.6186	2.3422	3.0882	2.4842
H7	3.3609	2.0668	1.0120	2.5330	4.5245	3.6186		1.7440	4.7291	5.4736
H8	2.6059	2.1055	1.0103	3.2231	3.9513	2.3422	1.7440		4.5437	4.6627
H9	2.1127	2.6878	4.0460	2.5882	1.0878	3.0882	4.7291	4.5437		1.8666
H10	2.1330	3.4858	4.5632	3.9789	1.0871	2.4842	5.4736	4.6627	1.8666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.896	C1	C2	O4	123.411
C1	C5	H9	119.864	C1	C5	H10	121.886
C2	C1	C5	121.160	C2	C1	H6	117.859
C2	N3	H7	118.432	C2	N3	H8	122.393
N3	C2	O4	121.693	C5	C1	H6	120.981
H7	N3	H8	119.175	H9	C5	H10	118.250

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B3LYP/SDD

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	-0.172
2	C	0.262
3	N	-0.632
4	O	-0.300
5	C	-0.464
6	H	0.200
7	H	0.335
8	H	0.310
9	H	0.249
10	H	0.212

	x	y	z	Total
	0.269	-4.066	0.003	4.075
CHELPG
AIM
ESP

	x	y	z
x	8.667	-0.898	0.001
y	-0.898	6.452	-0.000
z	0.001	-0.000	2.688

<r²>	117.923
(<r²>)^1/2	10.859

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)