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	hartrees
Energy at 0K	-247.209891
Energy at 298.15K	-247.215426
Nuclear repulsion energy	163.127661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3606	41.77
2	A	3605	3465	47.45
3	A	3279	3151	1.48
4	A	3181	3058	13.34
5	A	3164	3041	5.76
6	A	1818	1748	245.52
7	A	1722	1655	28.13
8	A	1589	1527	147.64
9	A	1424	1369	109.68
10	A	1360	1307	27.92
11	A	1279	1229	48.08
12	A	1108	1065	1.45
13	A	1028	988	2.25
14	A	1014	975	30.88
15	A	992	954	5.35
16	A	828	795	6.37
17	A	823	791	17.94
18	A	624	600	10.20
19	A	612	588	5.47
20	A	473	455	9.19
21	A	461	443	5.06
22	A	288	277	7.17
23	A	149	143	75.20
24	A	105	101	119.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-0.660	-0.008
C2	-0.474	0.128	-0.003
N3	-1.609	-0.627	-0.019
O4	-0.497	1.347	-0.001
C5	1.964	-0.027	0.007
H6	0.738	-1.752	-0.026
H7	-2.496	-0.149	0.062
H8	-1.585	-1.628	0.098
H9	1.972	1.064	0.022
H10	2.913	-0.563	0.005

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4924	2.4023	2.3857	1.3313	1.0933	3.3289	2.5698	2.0896	2.1223
C2	1.4924		1.3629	1.2189	2.4432	2.2369	2.0414	2.0803	2.6196	3.4571
N3	2.4023	1.3629		2.2653	3.6231	2.6025	1.0104	1.0083	3.9607	4.5226
O4	2.3857	1.2189	2.2653		2.8183	3.3356	2.4973	3.1690	2.4851	3.9082
C5	1.3313	2.4432	3.6231	2.8183		2.1168	4.4617	3.8946	1.0918	1.0900
H6	1.0933	2.2369	2.6025	3.3356	2.1168		3.6099	2.3295	3.0757	2.4793
H7	3.3289	2.0414	1.0104	2.4973	4.4617	3.6099		1.7370	4.6299	5.4249
H8	2.5698	2.0803	1.0083	3.1690	3.8946	2.3295	1.7370		4.4621	4.6236
H9	2.0896	2.6196	3.9607	2.4851	1.0918	3.0757	4.6299	4.4621		1.8802
H10	2.1223	3.4571	4.5226	3.9082	1.0900	2.4793	5.4249	4.6236	1.8802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.489	C1	C2	O4	122.942
C1	C5	H9	118.832	C1	C5	H10	122.135
C2	C1	C5	119.711	C2	C1	H6	118.978
C2	N3	H7	117.900	C2	N3	H8	121.921
N3	C2	O4	122.564	C5	C1	H6	121.311
H7	N3	H8	118.737	H9	C5	H10	119.033

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B1B95/cc-pVDZ

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	-0.125
2	C	0.150
3	N	-0.105
4	O	-0.268
5	C	0.063
6	H	-0.006
7	H	0.108
8	H	0.099
9	H	0.050
10	H	0.034

	x	y	z	Total
	-0.598	-3.409	0.284	3.473
CHELPG
AIM
ESP

	x	y	z
x	8.830	0.811	0.002
y	0.811	6.529	0.013
z	0.002	0.013	2.806

<r²>	114.424
(<r²>)^1/2	10.697

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)