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

	hartrees
Energy at 0K	-169.611482
Energy at 298.15K	-169.614995
HF Energy	-169.009331
Nuclear repulsion energy	71.245211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3603	59.98
2	A'	3634	3458	54.85
3	A'	3025	2878	87.10
4	A'	1799	1712	380.91
5	A'	1619	1540	56.43
6	A'	1432	1362	4.54
7	A'	1283	1220	107.66
8	A'	1055	1004	5.12
9	A'	565	538	9.96
10	A"	1051	1000	3.74
11	A"	642	611	12.88
12	A"	108	103	216.61

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	1.198	0.237
N3	-0.939	-0.564
H4	-0.453	1.422
H5	-0.645	-1.525
H6	-1.917	-0.350

	C1	O2	N3	H4	H5	H6
C1		1.2118	1.3586	1.1016	2.0471	2.0654
O2	1.2118		2.2820	2.0327	2.5495	3.1701
N3	1.3586	2.2820		2.0449	1.0046	1.0017
H4	1.1016	2.0327	2.0449		2.9533	2.2989
H5	2.0471	2.5495	1.0046	2.9533		1.7317
H6	2.0654	3.1701	1.0017	2.2989	1.7317

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: MP2/Def2TZVPP

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	119.293	C1	N3	H6	121.363
O2	C1	N3	125.097	O2	C1	H4	122.889
N3	C1	H4	112.014	H5	N3	H6	119.344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3603	59.99
2	A	3634	3458	54.85
3	A	3025	2878	87.10
4	A	1799	1712	381.01
5	A	1619	1540	56.43
6	A	1432	1362	4.51
7	A	1283	1221	107.56
8	A	1055	1004	5.07
9	A	1051	1000	3.74
10	A	642	611	13.00
11	A	565	538	9.99
12	A	107	102	216.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.159	0.390	0.001
O2	1.195	-0.246	0.004
N3	-1.083	-0.159	-0.029
H4	0.135	1.489	0.001
H5	-1.168	-1.157	0.059
H6	-1.896	0.410	0.103

	C1	O2	N3	H4	H5	H6
C1		1.2158	1.3578	1.0988	2.0383	2.0574
O2	1.2158		2.2792	2.0329	2.5323	3.1613
N3	1.3578	2.2792		2.0491	1.0048	1.0018
H4	1.0988	2.0329	2.0491		2.9491	2.3017
H5	2.0383	2.5323	1.0048	2.9491		1.7285
H6	2.0574	3.1613	1.0018	2.3017	1.7285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.491	C1	N3	H6	120.624
O2	C1	N3	124.566	O2	C1	H4	122.798
N3	C1	H4	112.625	H5	N3	H6	118.947

All results from a given calculation for CHONH2 (formamide)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)