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State	Conformation	minimum conformation	conformer description	state description
1	1	no	Planar	¹A^'
1	2	yes	Non-Planar	¹A

	hartrees
Energy at 0K	-169.512130
Energy at 298.15K
HF Energy	-168.995667
Nuclear repulsion energy	71.136551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3589	55.08
2	A'	3636	3446	53.50
3	A'	3033	2875	97.94
4	A'	1802	1708	395.24
5	A'	1634	1549	56.48
6	A'	1453	1377	4.87
7	A'	1281	1214	117.19
8	A'	1058	1003	6.00
9	A'	573	543	9.92
10	A"	1037	983	4.30
11	A"	622	590	11.50
12	A"	317i	300i	256.91

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	1.201	0.229
N3	-0.942	-0.560
H4	-0.445	1.427
H5	-0.649	-1.523
H6	-1.922	-0.341

	C1	O2	N3	H4	H5	H6
C1		1.2164	1.3598	1.1011	2.0487	2.0670
O2	1.2164		2.2841	2.0364	2.5480	3.1745
N3	1.3598	2.2841		2.0488	1.0063	1.0038
H4	1.1011	2.0364	2.0488		2.9573	2.3037
H5	2.0487	2.5480	1.0063	2.9573		1.7370
H6	2.0670	3.1745	1.0038	2.3037	1.7370

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.203	C1	N3	H6	121.237
O2	C1	N3	124.811	O2	C1	H4	122.897
N3	C1	H4	112.293	H5	N3	H6	119.560

	hartrees
Energy at 0K	-169.512356
Energy at 298.15K	-169.516256
HF Energy	-168.995329
Nuclear repulsion energy	71.103356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3568	45.83
2	A	3620	3432	44.69
3	A	3035	2877	94.88
4	A	1802	1708	368.64
5	A	1635	1550	53.65
6	A	1456	1380	4.08
7	A	1284	1218	109.89
8	A	1077	1021	8.44
9	A	1041	987	2.38
10	A	623	590	42.13
11	A	572	543	11.32
12	A	394	373	259.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.160	0.389	0.003
O2	1.196	-0.246	0.007
N3	-1.088	-0.159	-0.050
H4	0.135	1.490	-0.001
H5	-1.163	-1.153	0.103
H6	-1.885	0.411	0.176

	C1	O2	N3	H4	H5	H6
C1		1.2159	1.3646	1.1009	2.0343	2.0520
O2	1.2159		2.2872	2.0347	2.5296	3.1550
N3	1.3646	2.2872		2.0543	1.0077	1.0053
H4	1.1009	2.0347	2.0543		2.9462	2.2969
H5	2.0343	2.5296	1.0077	2.9462		1.7238
H6	2.0520	3.1550	1.0053	2.2969	1.7238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	117.283	C1	N3	H6	119.187
O2	C1	N3	124.740	O2	C1	H4	122.787
N3	C1	H4	112.427	H5	N3	H6	117.804

All results from a given calculation for CHONH2 (formamide)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)