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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	-169.527645
Energy at 298.15K
HF Energy	-168.996079
Nuclear repulsion energy	71.233122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3612	44.49
2	A'	3640	3478	45.89
3	A'	3023	2888	96.03
4	A'	1814	1733	415.93
5	A'	1647	1573	57.86
6	A'	1458	1393	5.96
7	A'	1282	1225	127.50
8	A'	1066	1019	6.72
9	A'	576	551	11.33
10	A"	1044	998	2.05
11	A"	613	586	11.98
12	A"	334i	320i	260.78

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	1.198	0.234
N3	-0.939	-0.564
H4	-0.447	1.427
H5	-0.643	-1.525
H6	-1.919	-0.348

	C1	O2	N3	H4	H5	H6
C1		1.2121	1.3603	1.1016	2.0490	2.0669
O2	1.2121		2.2805	2.0319	2.5459	3.1702
N3	1.3603	2.2805		2.0512	1.0056	1.0033
H4	1.1016	2.0319	2.0512		2.9590	2.3065
H5	2.0490	2.5459	1.0056	2.9590		1.7354
H6	2.0669	3.1702	1.0033	2.3065	1.7354

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: QCISD/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	119.252	C1	N3	H6	121.238
O2	C1	N3	124.783	O2	C1	H4	122.781
N3	C1	H4	112.436	H5	N3	H6	119.510

	hartrees
Energy at 0K	-169.527954
Energy at 298.15K	-169.531869
HF Energy	-168.995640
Nuclear repulsion energy	71.182105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3584	34.27
2	A	3620	3458	35.40
3	A	3025	2890	92.42
4	A	1818	1737	382.00
5	A	1649	1576	53.71
6	A	1461	1396	4.97
7	A	1286	1228	113.54
8	A	1087	1038	9.62
9	A	1047	1000	2.10
10	A	615	587	50.96
11	A	574	548	17.48
12	A	410	391	257.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.162	0.389	0.002
O2	1.193	-0.247	0.008
N3	-1.089	-0.158	-0.055
H4	0.143	1.490	0.000
H5	-1.162	-1.149	0.115
H6	-1.878	0.412	0.195

	C1	O2	N3	H4	H5	H6
C1		1.2112	1.3670	1.1014	2.0323	2.0494
O2	1.2112		2.2848	2.0299	2.5242	3.1465
N3	1.3670	2.2848		2.0585	1.0074	1.0053
H4	1.1014	2.0299	2.0585		2.9458	2.2984
H5	2.0323	2.5242	1.0074	2.9458		1.7189
H6	2.0494	3.1465	1.0053	2.2984	1.7189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.921	C1	N3	H6	118.725
O2	C1	N3	124.694	O2	C1	H4	122.685
N3	C1	H4	112.573	H5	N3	H6	117.308

All results from a given calculation for CHONH2 (formamide)

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)