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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	-169.519101
Energy at 298.15K
HF Energy	-168.996641
Nuclear repulsion energy	71.417286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3604	49.35
2	A'	3660	3470	52.10
3	A'	3037	2879	89.08
4	A'	1859	1762	450.92
5	A'	1656	1570	69.98
6	A'	1474	1397	4.56
7	A'	1290	1223	138.94
8	A'	1077	1021	7.91
9	A'	583	553	11.76
10	A"	1057	1002	1.90
11	A"	612	580	12.42
12	A"	337i	320i	266.04

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	1.193	0.238
N3	-0.935	-0.567
H4	-0.448	1.425
H5	-0.637	-1.526
H6	-1.914	-0.355

	C1	O2	N3	H4	H5	H6
C1		1.2064	1.3585	1.1008	2.0470	2.0645
O2	1.2064		2.2745	2.0249	2.5417	3.1627
N3	1.3585	2.2745		2.0499	1.0045	1.0020
H4	1.1008	2.0249	2.0499		2.9568	2.3054
H5	2.0470	2.5417	1.0045	2.9568		1.7328
H6	2.0645	3.1627	1.0020	2.3054	1.7328

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: CCD/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	119.297	C1	N3	H6	121.259
O2	C1	N3	124.834	O2	C1	H4	122.659
N3	C1	H4	112.507	H5	N3	H6	119.443

	hartrees
Energy at 0K	-169.519414
Energy at 298.15K	-169.523340
HF Energy	-168.996202
Nuclear repulsion energy	71.364021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3575	38.05
2	A	3639	3450	40.27
3	A	3039	2881	85.72
4	A	1864	1767	412.34
5	A	1659	1572	63.39
6	A	1477	1400	3.84
7	A	1294	1227	123.26
8	A	1098	1041	10.31
9	A	1059	1004	2.70
10	A	616	584	50.44
11	A	579	549	21.71
12	A	412	390	263.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.164	0.387	0.002
O2	1.189	-0.247	0.008
N3	-1.087	-0.157	-0.055
H4	0.148	1.487	0.000
H5	-1.163	-1.146	0.114
H6	-1.874	0.414	0.196

	C1	O2	N3	H4	H5	H6
C1		1.2054	1.3654	1.1006	2.0307	2.0470
O2	1.2054		2.2789	2.0231	2.5204	3.1390
N3	1.3654	2.2789		2.0572	1.0064	1.0041
H4	1.1006	2.0231	2.0572		2.9438	2.2970
H5	2.0307	2.5204	1.0064	2.9438		1.7164
H6	2.0470	3.1390	1.0041	2.2970	1.7164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.977	C1	N3	H6	118.729
O2	C1	N3	124.746	O2	C1	H4	122.579
N3	C1	H4	112.629	H5	N3	H6	117.241

All results from a given calculation for CHONH2 (formamide)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)