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	hartrees
Energy at 0K	-247.015366
Energy at 298.15K	-247.020841
Nuclear repulsion energy	161.559892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3603	28.94
2	A	3480	3460	27.60
3	A	3190	3171	1.76
4	A	3087	3069	12.60
5	A	3074	3056	9.66
6	A	1734	1724	193.84
7	A	1649	1640	24.22
8	A	1533	1524	113.59
9	A	1370	1362	93.17
10	A	1308	1301	21.61
11	A	1236	1229	47.02
12	A	1070	1064	2.23
13	A	991	985	1.83
14	A	980	975	24.55
15	A	944	939	8.78
16	A	797	793	6.86
17	A	790	785	13.15
18	A	608	605	9.71
19	A	589	586	4.78
20	A	457	455	10.02
21	A	448	445	5.64
22	A	266	265	6.79
23	A	177	176	142.59
24	A	124	123	36.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.800	-0.661	-0.010
C2	0.477	0.129	-0.003
N3	1.619	-0.640	-0.026
O4	0.511	1.362	-0.001
C5	-1.984	-0.027	0.009
H6	-0.745	-1.762	-0.032
H7	2.513	-0.159	0.080
H8	1.591	-1.647	0.129
H9	-1.997	1.074	0.027
H10	-2.939	-0.572	0.005

	C1	C2	N3	O4	C5	H6	H7	H8	H9	H10
C1		1.5010	2.4187	2.4104	1.3438	1.1035	3.3512	2.5904	2.1086	2.1410
C2	1.5010		1.3771	1.2337	2.4663	2.2522	2.0576	2.1011	2.6489	3.4869
N3	2.4187	1.3771		2.2886	3.6553	2.6169	1.0206	1.0191	4.0026	4.5582
O4	2.4104	1.2337	2.2886		2.8561	3.3680	2.5152	3.2001	2.5252	3.9553
C5	1.3438	2.4663	3.6553	2.8561		2.1331	4.4996	3.9278	1.1014	1.0992
H6	1.1035	2.2522	2.6169	3.3680	2.1331		3.6328	2.3451	3.1015	2.4959
H7	3.3512	2.0576	1.0206	2.5152	4.4996	3.6328		1.7510	4.6759	5.4675
H8	2.5904	2.1011	1.0191	3.2001	3.9278	2.3451	1.7510		4.5053	4.6576
H9	2.1086	2.6489	4.0026	2.5252	1.1014	3.1015	4.6759	4.5053		1.8968
H10	2.1410	3.4869	4.5582	3.9553	1.0992	2.4959	5.4675	4.6576	1.8968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	114.285	C1	C2	O4	123.330
C1	C5	H9	118.828	C1	C5	H10	122.099
C2	C1	C5	120.110	C2	C1	H6	118.911
C2	N3	H7	117.450	C2	N3	H8	121.815
N3	C2	O4	122.372	C5	C1	H6	120.978
H7	N3	H8	118.292	H9	C5	H10	119.073

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)

using model chemistry: PBEPBE/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	-0.099
2	C	0.103
3	N	-0.073
4	O	-0.235
5	C	0.055
6	H	-0.014
7	H	0.099
8	H	0.092
9	H	0.041
10	H	0.031

	x	y	z	Total
	0.679	-3.300	0.352	3.387
CHELPG
AIM
ESP

	x	y	z
x	9.465	-0.828	0.008
y	-0.828	6.857	0.011
z	0.008	0.011	2.854

<r²>	116.425
(<r²>)^1/2	10.790

All results from a given calculation for CH2CHCONH2 (Acrylamide)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCONH₂ (Acrylamide)