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	hartrees
Energy at 0K	-45.765301
Energy at 298.15K	-45.770751
Nuclear repulsion energy	87.140927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3612	42.82
2	A	3634	3478	57.21
3	A	3273	3133	6.73
4	A	3193	3056	15.23
5	A	3171	3036	9.51
6	A	1808	1731	302.92
7	A	1719	1646	32.07
8	A	1616	1546	143.98
9	A	1423	1362	118.41
10	A	1351	1294	44.34
11	A	1269	1215	64.05
12	A	1096	1049	0.72
13	A	1022	978	47.95
14	A	1009	966	4.33
15	A	1000	958	33.30
16	A	821	786	17.42
17	A	819	784	8.42
18	A	612	586	6.73
19	A	596	570	5.77
20	A	473	452	14.71
21	A	446	427	4.56
22	A	250	239	7.29
23	A	164	157	188.48
24	A	116	111	71.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	-0.673	-0.008
C2	-0.479	0.129	-0.002
N3	-1.629	-0.636	-0.018
O4	-0.512	1.362	-0.001
C5	1.995	-0.022	0.007
H6	0.749	-1.766	-0.025
H7	-2.517	-0.153	0.062
H8	-1.609	-1.642	0.092
H9	2.012	1.072	0.021
H10	2.947	-0.563	0.005

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.5111	2.4311	2.4218	1.3590	1.0952	3.3603	2.6009	2.1233	2.1473
C2	1.5111		1.3813	1.2329	2.4783	2.2585	2.0590	2.1034	2.6633	3.4945
N3	2.4311	1.3813		2.2884	3.6755	2.6326	1.0142	1.0123	4.0216	4.5759
O4	2.4218	1.2329	2.2884		2.8635	3.3727	2.5139	3.1990	2.5409	3.9582
C5	1.3590	2.4783	3.6755	2.8635		2.1442	4.5145	3.9527	1.0939	1.0948
H6	1.0952	2.2585	2.6326	3.3727	2.1442		3.6436	2.3644	3.1070	2.5057
H7	3.3603	2.0590	1.0142	2.5139	4.5145	3.6436		1.7437	4.6923	5.4794
H8	2.6009	2.1034	1.0123	3.1990	3.9527	2.3644	1.7437		4.5261	4.6827
H9	2.1233	2.6633	4.0216	2.5409	1.0939	3.1070	4.6923	4.5261		1.8833
H10	2.1473	3.4945	4.5759	3.9582	1.0948	2.5057	5.4794	4.6827	1.8833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.314	C1	C2	O4	123.602
C1	C5	H9	119.516	C1	C5	H10	121.741
C2	C1	C5	119.332	C2	C1	H6	119.260
C2	N3	H7	117.713	C2	N3	H8	122.231
N3	C2	O4	122.079	C5	C1	H6	121.407
H7	N3	H8	118.740	H9	C5	H10	118.743

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B1B95/CEP-31G*

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	0.042
2	C	-0.335
3	N	-0.368
4	O	-0.114
5	C	-0.647
6	H	0.288
7	H	0.336
8	H	0.325
9	H	0.266
10	H	0.208

	x	y	z	Total
	-0.428	-3.743	0.316	3.780
CHELPG
AIM
ESP

	x	y	z
x	8.779	0.892	0.019
y	0.892	6.406	0.020
z	0.019	0.020	3.204

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)