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	hartrees
Energy at 0K	-247.257353
Energy at 298.15K	-247.262915
Nuclear repulsion energy	163.105160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3616	29.37
2	A	3623	3488	37.73
3	A	3250	3129	4.34
4	A	3161	3043	13.43
5	A	3147	3030	13.43
6	A	1797	1730	267.95
7	A	1705	1642	32.40
8	A	1654	1593	128.60
9	A	1443	1389	98.90
10	A	1366	1315	48.93
11	A	1296	1248	78.28
12	A	1123	1081	2.38
13	A	1041	1003	3.98
14	A	1015	977	42.73
15	A	987	950	13.39
16	A	825	794	27.87
17	A	820	789	6.13
18	A	628	605	4.42
19	A	617	594	9.47
20	A	470	452	14.34
21	A	466	448	5.04
22	A	276	266	7.45
23	A	171	165	193.95
24	A	112	108	52.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-0.651	0.000
C2	-0.476	0.130	0.000
N3	-1.606	-0.634	-0.000
O4	-0.511	1.347	0.000
C5	1.971	-0.027	-0.000
H6	0.745	-1.738	0.000
H7	-2.498	-0.168	0.001
H8	-1.586	-1.638	0.000
H9	2.003	1.059	-0.000
H10	2.911	-0.568	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4940	2.4034	2.3881	1.3287	1.0887	3.3304	2.5795	2.0918	2.1148
C2	1.4940		1.3640	1.2167	2.4514	2.2319	2.0437	2.0876	2.6472	3.4580
N3	2.4034	1.3640		2.2625	3.6274	2.5970	1.0061	1.0043	3.9861	4.5170
O4	2.3881	1.2167	2.2625		2.8365	3.3307	2.4978	3.1718	2.5311	3.9214
C5	1.3287	2.4514	3.6274	2.8365		2.1053	4.4704	3.9041	1.0858	1.0850
H6	1.0887	2.2319	2.5970	3.3307	2.1053		3.6024	2.3325	3.0670	2.4620
H7	3.3304	2.0437	1.0061	2.4978	4.4704	3.6024		1.7297	4.6651	5.4232
H8	2.5795	2.0876	1.0043	3.1718	3.9041	2.3325	1.7297		4.4890	4.6220
H9	2.0918	2.6472	3.9861	2.5311	1.0858	3.0670	4.6651	4.4890		1.8627
H10	2.1148	3.4580	4.5170	3.9214	1.0850	2.4620	5.4232	4.6220	1.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.403	C1	C2	O4	123.200
C1	C5	H9	119.748	C1	C5	H10	122.047
C2	C1	C5	120.454	C2	C1	H6	118.739
C2	N3	H7	118.363	C2	N3	H8	122.923
N3	C2	O4	122.397	C5	C1	H6	120.807
H7	N3	H8	118.714	H9	C5	H10	118.204

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B3PW91/6-311G*

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	-0.334
2	C	0.519
3	N	-0.820
4	O	-0.379
5	C	-0.380
6	H	0.199
7	H	0.365
8	H	0.361
9	H	0.246
10	H	0.223

	x	y	z	Total
	-0.514	-3.593	0.002	3.630
CHELPG
AIM
ESP

<r²>	114.888
(<r²>)^1/2	10.719

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)