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	hartrees
Energy at 0K	-247.217457
Energy at 298.15K	-247.223023
Nuclear repulsion energy	162.668039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3605	40.72
2	A	3591	3466	45.00
3	A	3268	3154	1.25
4	A	3171	3060	12.82
5	A	3155	3044	6.86
6	A	1803	1740	239.52
7	A	1709	1649	28.98
8	A	1591	1536	134.84
9	A	1420	1371	110.97
10	A	1353	1305	30.05
11	A	1279	1234	52.04
12	A	1108	1069	2.12
13	A	1027	991	2.31
14	A	1013	977	31.68
15	A	990	956	6.85
16	A	824	795	13.27
17	A	821	792	12.62
18	A	623	601	11.81
19	A	609	588	4.85
20	A	473	456	10.43
21	A	462	446	5.51
22	A	273	264	7.21
23	A	171	165	148.27
24	A	118	114	48.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.797	-0.655	-0.010
C2	0.476	0.129	-0.003
N3	1.610	-0.634	-0.022
O4	0.509	1.350	-0.001
C5	-1.974	-0.025	0.009
H6	-0.744	-1.749	-0.032
H7	2.499	-0.158	0.071
H8	1.583	-1.635	0.116
H9	-1.993	1.068	0.027
H10	-2.921	-0.569	0.005

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.4957	2.4078	2.3930	1.3345	1.0954	3.3345	2.5773	2.0978	2.1250
C2	1.4957		1.3668	1.2214	2.4548	2.2396	2.0440	2.0854	2.6423	3.4679
N3	2.4078	1.3668		2.2692	3.6354	2.6046	1.0124	1.0102	3.9856	4.5314
O4	2.3930	1.2214	2.2692		2.8379	3.3426	2.4976	3.1739	2.5182	3.9298
C5	1.3345	2.4548	3.6354	2.8379		2.1182	4.4748	3.9056	1.0934	1.0920
H6	1.0954	2.2396	2.6046	3.3426	2.1182		3.6132	2.3344	3.0824	2.4765
H7	3.3345	2.0440	1.0124	2.4976	4.4748	3.6132		1.7379	4.6565	5.4354
H8	2.5773	2.0854	1.0102	3.1739	3.9056	2.3344	1.7379		4.4836	4.6296
H9	2.0978	2.6423	3.9856	2.5182	1.0934	3.0824	4.6565	4.4836		1.8815
H10	2.1250	3.4679	4.5314	3.9298	1.0920	2.4765	5.4354	4.6296	1.8815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.444	C1	C2	O4	123.144
C1	C5	H9	119.213	C1	C5	H10	121.947
C2	C1	C5	120.202	C2	C1	H6	118.797
C2	N3	H7	117.666	C2	N3	H8	121.925
N3	C2	O4	122.404	C5	C1	H6	121.001
H7	N3	H8	118.471	H9	C5	H10	118.840

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: B3PW91/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	-0.138
2	C	0.160
3	N	-0.123
4	O	-0.274
5	C	0.034
6	H	0.008
7	H	0.115
8	H	0.106
9	H	0.063
10	H	0.049

	x	y	z	Total
	0.549	-3.423	0.332	3.483
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	115.105
(<r²>)^1/2	10.729

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)