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	hartrees
Energy at 0K	-245.824264
Energy at 298.15K	-245.830345
Nuclear repulsion energy	162.892656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3539	32.87
2	A	3567	3413	43.11
3	A	3281	3139	2.33
4	A	3204	3065	11.18
5	A	3180	3042	3.23
6	A	1769	1692	146.54
7	A	1704	1630	44.52
8	A	1671	1599	93.59
9	A	1463	1400	78.48
10	A	1381	1321	57.91
11	A	1321	1263	102.12
12	A	1130	1081	3.97
13	A	1066	1020	4.38
14	A	1042	997	61.99
15	A	1034	989	6.39
16	A	861	824	76.41
17	A	809	774	7.66
18	A	659	631	74.02
19	A	625	598	5.28
20	A	528	505	210.16
21	A	476	456	5.93
22	A	475	455	31.41
23	A	274	263	10.40
24	A	149	142	6.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.787	-0.679	-0.000
C2	0.470	0.125	0.000
N3	1.614	-0.619	0.000
O4	0.469	1.364	-0.000
C5	-1.949	-0.038	0.000
H6	-0.718	-1.761	-0.001
H7	2.503	-0.137	-0.000
H8	1.604	-1.628	0.001
H9	-1.939	1.048	0.001
H10	-2.903	-0.549	-0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4926	2.4016	2.3979	1.3275	1.0845	3.3346	2.5726	2.0756	2.1203
C2	1.4926		1.3641	1.2386	2.4253	2.2297	2.0498	2.0880	2.5799	3.4405
N3	2.4016	1.3641		2.2894	3.6103	2.5968	1.0113	1.0095	3.9241	4.5177
O4	2.3979	1.2386	2.2894		2.7950	3.3429	2.5284	3.2001	2.4283	3.8769
C5	1.3275	2.4253	3.6103	2.7950		2.1181	4.4538	3.8931	1.0855	1.0823
H6	1.0845	2.2297	2.5968	3.3429	2.1181		3.6075	2.3260	3.0628	2.4990
H7	3.3346	2.0498	1.0113	2.5284	4.4538	3.6075		1.7409	4.5976	5.4223
H8	2.5726	2.0880	1.0095	3.2001	3.8931	2.3260	1.7409		4.4399	4.6348
H9	2.0756	2.5799	3.9241	2.4283	1.0855	3.0628	4.5976	4.4399		1.8654
H10	2.1203	3.4405	4.5177	3.8769	1.0823	2.4990	5.4223	4.6348	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.347	C1	C2	O4	122.525
C1	C5	H9	118.328	C1	C5	H10	122.933
C2	C1	C5	118.516	C2	C1	H6	118.958
C2	N3	H7	118.530	C2	N3	H8	122.498
N3	C2	O4	123.127	C5	C1	H6	122.525
H7	N3	H8	118.972	H9	C5	H10	118.739

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B1B95/3-21G

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	-0.294
2	C	0.647
3	N	-0.795
4	O	-0.516
5	C	-0.362
6	H	0.201
7	H	0.335
8	H	0.326
9	H	0.245
10	H	0.212

	x	y	z	Total
	0.737	-3.448	0.000	3.526
CHELPG
AIM
ESP

	x	y	z
x	7.874	-0.799	-0.001
y	-0.799	5.861	0.000
z	-0.001	0.000	1.700

<r²>	114.107
(<r²>)^1/2	10.682

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)