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	hartrees
Energy at 0K	-247.219868
Energy at 298.15K	-247.225456
Nuclear repulsion energy	162.638224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3619	48.63
2	A	3626	3481	53.52
3	A	3273	3142	1.68
4	A	3180	3053	13.08
5	A	3167	3041	8.57
6	A	1784	1712	299.25
7	A	1704	1636	38.90
8	A	1625	1561	136.97
9	A	1440	1383	101.40
10	A	1362	1307	54.85
11	A	1291	1239	82.72
12	A	1113	1069	1.68
13	A	1035	994	4.80
14	A	1012	972	54.08
15	A	998	958	6.33
16	A	822	790	5.36
17	A	817	785	20.73
18	A	613	589	9.27
19	A	613	589	2.84
20	A	467	448	13.64
21	A	465	447	4.80
22	A	272	261	7.82
23	A	203	195	206.75
24	A	112	107	19.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.800	-0.651	-0.000
C2	0.476	0.126	-0.000
N3	1.609	-0.636	0.001
O4	0.516	1.351	-0.000
C5	-1.978	-0.025	0.000
H6	-0.744	-1.738	-0.001
H7	2.501	-0.166	-0.000
H8	1.589	-1.642	0.000
H9	-2.013	1.061	0.001
H10	-2.915	-0.573	0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4937	2.4093	2.3953	1.3343	1.0891	3.3367	2.5864	2.0982	2.1167
C2	1.4937		1.3658	1.2251	2.4591	2.2282	2.0465	2.0894	2.6590	3.4626
N3	2.4093	1.3658		2.2675	3.6395	2.5989	1.0082	1.0064	4.0004	4.5250
O4	2.3953	1.2251	2.2675		2.8490	3.3362	2.4983	3.1791	2.5461	3.9342
C5	1.3343	2.4591	3.6395	2.8490		2.1115	4.4821	3.9167	1.0868	1.0855
H6	1.0891	2.2282	2.5989	3.3362	2.1115		3.6063	2.3351	3.0736	2.4637
H7	3.3367	2.0465	1.0082	2.4983	4.4821	3.6063		1.7352	4.6785	5.4319
H8	2.5864	2.0894	1.0064	3.1791	3.9167	2.3351	1.7352		4.5036	4.6291
H9	2.0982	2.6590	4.0004	2.5461	1.0868	3.0736	4.6785	4.5036		1.8670
H10	2.1167	3.4626	4.5250	3.9342	1.0855	2.4637	5.4319	4.6291	1.8670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.747	C1	C2	O4	123.223
C1	C5	H9	119.792	C1	C5	H10	121.695
C2	C1	C5	120.707	C2	C1	H6	118.405
C2	N3	H7	118.312	C2	N3	H8	122.750
N3	C2	O4	122.030	C5	C1	H6	120.889
H7	N3	H8	118.938	H9	C5	H10	118.514

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B3PW91/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.178
2	C	0.230
3	N	-0.563
4	O	-0.537
5	C	-0.437
6	H	0.139
7	H	0.332
8	H	0.307
9	H	0.192
10	H	0.159

	x	y	z	Total
	0.316	-3.746	-0.001	3.759
CHELPG
AIM
ESP

<r²>	115.783
(<r²>)^1/2	10.760

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)