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	hartrees
Energy at 0K	-245.783129
Energy at 298.15K	-245.789073
HF Energy	-245.783129
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3547	21.82
2	A	3471	3412	25.68
3	A	3203	3148	5.88
4	A	3121	3068	15.47
5	A	3105	3052	7.69
6	A	1698	1669	112.84
7	A	1652	1624	66.41
8	A	1625	1597	47.96
9	A	1445	1421	50.39
10	A	1350	1327	22.18
11	A	1281	1259	135.74
12	A	1103	1084	6.34
13	A	1041	1023	5.62
14	A	1009	992	42.76
15	A	976	959	18.11
16	A	826	812	55.49
17	A	779	765	7.63
18	A	635	624	39.94
19	A	611	601	4.27
20	A	485	477	134.76
21	A	474	466	5.80
22	A	439	431	126.72
23	A	285	280	8.84
24	A	140	138	6.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	-0.671	-0.000
C2	-0.474	0.129	-0.000
N3	-1.618	-0.641	0.000
O4	-0.498	1.380	-0.000
C5	1.974	-0.035	0.000
H6	0.729	-1.760	-0.001
H7	-2.519	-0.170	0.000
H8	-1.593	-1.656	0.001
H9	1.982	1.056	0.001
H10	2.926	-0.563	0.000

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.5022	2.4150	2.4257	1.3384	1.0908	3.3534	2.5856	2.0946	2.1322
C2	1.5022		1.3789	1.2507	2.4541	2.2400	2.0663	2.1075	2.6254	3.4703
N3	2.4150	1.3789		2.3103	3.6431	2.6000	1.0168	1.0155	3.9800	4.5449
O4	2.4257	1.2507	2.3103		2.8488	3.3711	2.5462	3.2277	2.5017	3.9372
C5	1.3384	2.4541	3.6431	2.8488		2.1275	4.4952	3.9192	1.0907	1.0884
H6	1.0908	2.2400	2.6000	3.3711	2.1275		3.6163	2.3251	3.0819	2.5022
H7	3.3534	2.0663	1.0168	2.5462	4.4952	3.6163		1.7510	4.6649	5.4593
H8	2.5856	2.1075	1.0155	3.2277	3.9192	2.3251	1.7510		4.4881	4.6504
H9	2.0946	2.6254	3.9800	2.5017	1.0907	3.0819	4.6649	4.4881		1.8736
H10	2.1322	3.4703	4.5449	3.9372	1.0884	2.5022	5.4593	4.6504	1.8736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	113.545	C1	C2	O4	123.293
C1	C5	H9	119.195	C1	C5	H10	122.396
C2	C1	C5	119.659	C2	C1	H6	118.798
C2	N3	H7	118.142	C2	N3	H8	122.714
N3	C2	O4	123.143	C5	C1	H6	121.542
H7	N3	H8	118.579	H9	C5	H10	118.408

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B97D3/3-21G

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	C	-0.267
2	C	0.619
3	N	-0.753
4	O	-0.504
5	C	-0.347
6	H	0.185
7	H	0.322
8	H	0.314
9	H	0.230
10	H	0.200

	x	y	z	Total
	-0.753	-3.403	0.002	3.486
CHELPG
AIM
ESP

	x	y	z
x	8.339	0.792	0.000
y	0.792	6.052	0.000
z	0.000	0.000	1.734

<r²>	116.131
(<r²>)^1/2	10.776

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)