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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	-169.454853
Energy at 298.15K
HF Energy	-168.947345
Nuclear repulsion energy	71.236647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3602	60.05
2	A'	3723	3468	60.28
3	A'	3111	2898	77.03
4	A'	1868	1740	503.44
5	A'	1682	1567	69.93
6	A'	1473	1372	5.41
7	A'	1312	1222	138.09
8	A'	1092	1017	6.45
9	A'	580	540	12.27
10	A"	1070	997	2.83
11	A"	627	584	13.37
12	A"	167i	155i	280.52

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	1.199	0.234
N3	-0.941	-0.564
H4	-0.442	1.427
H5	-0.649	-1.525
H6	-1.919	-0.351

	C1	O2	N3	H4	H5	H6
C1		1.2136	1.3611	1.0993	2.0506	2.0685
O2	1.2136		2.2836	2.0290	2.5515	3.1729
N3	1.3611	2.2836		2.0519	1.0044	1.0015
H4	1.0993	2.0290	2.0519		2.9589	2.3116
H5	2.0506	2.5515	1.0044	2.9589		1.7293
H6	2.0685	3.1729	1.0015	2.3116	1.7293

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: MP3=FULL/6-31+G**

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	119.431	C1	N3	H6	121.463
O2	C1	N3	124.878	O2	C1	H4	122.540
N3	C1	H4	112.582	H5	N3	H6	119.106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3601	60.08
2	A	3722	3468	60.25
3	A	3110	2897	77.05
4	A	1868	1740	503.51
5	A	1682	1567	69.84
6	A	1473	1372	5.41
7	A	1312	1222	138.08
8	A	1092	1017	6.43
9	A	1070	997	2.84
10	A	628	585	13.53
11	A	580	540	12.29
12	A	166i	154i	280.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.162	0.388	-0.000
O2	-1.197	-0.247	0.000
N3	1.085	-0.157	-0.000
H4	-0.143	1.487	0.000
H5	1.187	-1.156	0.001
H6	1.906	0.416	0.001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.433	C1	N3	H6	121.466
O2	C1	N3	124.883	O2	C1	H4	122.538
N3	C1	H4	112.578	H5	N3	H6	119.101

All results from a given calculation for CHONH2 (formamide)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)