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	hartrees
Energy at 0K	-247.293980
Energy at 298.15K	-247.299510
Nuclear repulsion energy	163.350097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3608	40.69
2	A	3614	3476	47.80
3	A	3245	3121	1.59
4	A	3159	3037	12.03
5	A	3146	3025	7.35
6	A	1782	1713	255.76
7	A	1699	1633	33.52
8	A	1614	1552	124.55
9	A	1436	1381	96.13
10	A	1358	1306	44.39
11	A	1289	1239	81.07
12	A	1112	1069	2.03
13	A	1033	993	3.50
14	A	1018	979	41.83
15	A	1006	967	6.00
16	A	823	792	19.27
17	A	816	785	5.57
18	A	620	596	2.28
19	A	614	591	9.85
20	A	469	451	8.88
21	A	464	446	4.99
22	A	274	263	7.31
23	A	153	148	121.08
24	A	104	100	63.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-0.646	-0.000
C2	-0.476	0.130	-0.000
N3	-1.601	-0.637	-0.000
O4	-0.517	1.345	0.000
C5	1.969	-0.025	0.000
H6	0.742	-1.731	-0.000
H7	-2.493	-0.176	0.001
H8	-1.568	-1.639	0.001
H9	2.001	1.058	-0.000
H10	2.905	-0.569	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4916	2.3988	2.3866	1.3255	1.0858	3.3250	2.5656	2.0861	2.1080
C2	1.4916		1.3614	1.2162	2.4494	2.2237	2.0409	2.0786	2.6445	3.4517
N3	2.3988	1.3614		2.2591	3.6216	2.5859	1.0046	1.0025	3.9802	4.5058
O4	2.3866	1.2162	2.2591		2.8383	3.3238	2.4945	3.1637	2.5336	3.9205
C5	1.3255	2.4494	3.6216	2.8383		2.1009	4.4649	3.8875	1.0837	1.0824
H6	1.0858	2.2237	2.5859	3.3238	2.1009		3.5899	2.3120	3.0597	2.4546
H7	3.3250	2.0409	1.0046	2.4945	4.4649	3.5899		1.7309	4.6605	5.4124
H8	2.5656	2.0786	1.0025	3.1637	3.8875	2.3120	1.7309		4.4729	4.5986
H9	2.0861	2.6445	3.9802	2.5336	1.0837	3.0597	4.6605	4.4729		1.8616
H10	2.1080	3.4517	4.5058	3.9205	1.0824	2.4546	5.4124	4.5986	1.8616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.375	C1	C2	O4	123.294
C1	C5	H9	119.634	C1	C5	H10	121.869
C2	C1	C5	120.683	C2	C1	H6	118.417
C2	N3	H7	118.446	C2	N3	H8	122.389
N3	C2	O4	122.331	C5	C1	H6	120.900
H7	N3	H8	119.165	H9	C5	H10	118.498

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B3PW91/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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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	-0.150
2	C	0.269
3	N	-0.226
4	O	-0.341
5	C	-0.217
6	H	0.098
7	H	0.157
8	H	0.155
9	H	0.136
10	H	0.120

<r²>	114.686
(<r²>)^1/2	10.709

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)