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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	-169.631722
Energy at 298.15K
HF Energy	-169.005167
Nuclear repulsion energy	71.319656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3630	49.61
2	A'	3631	3494	46.23
3	A'	3016	2902	73.62
4	A'	1806	1738	429.71
5	A'	1640	1578	53.68
6	A'	1433	1379	5.72
7	A'	1285	1236	124.86
8	A'	1065	1025	6.27
9	A'	570	548	11.55
10	A"	1065	1025	2.54
11	A"	632	609	12.31
12	A"	65i	62i	214.68

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	1.197	0.230
N3	-0.939	-0.561
H4	-0.441	1.428
H5	-0.647	-1.522
H6	-1.916	-0.341

	C1	O2	N3	H4	H5	H6
C1		1.2118	1.3577	1.1001	2.0467	2.0613
O2	1.2118		2.2773	2.0291	2.5433	3.1645
N3	1.3577	2.2773		2.0501	1.0041	1.0015
H4	1.1001	2.0291	2.0501		2.9567	2.3029
H5	2.0467	2.5433	1.0041	2.9567		1.7332
H6	2.0613	3.1645	1.0015	2.3029	1.7332

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: QCISD/aug-cc-pVTZ

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	119.374	C1	N3	H6	121.051
O2	C1	N3	124.720	O2	C1	H4	122.653
N3	C1	H4	112.627	H5	N3	H6	119.575

	hartrees
Energy at 0K	-169.631723
Energy at 298.15K	-169.635226
HF Energy	-169.005146
Nuclear repulsion energy	71.317694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3628	49.02
2	A	3629	3493	45.47
3	A	3016	2903	73.44
4	A	1806	1738	427.46
5	A	1640	1579	53.01
6	A	1433	1379	5.61
7	A	1285	1237	124.18
8	A	1069	1029	5.04
9	A	1061	1021	3.83
10	A	632	608	14.04
11	A	570	548	11.33
12	A	97	93	216.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.161	0.388	0.001
O2	1.193	-0.246	0.002
N3	-1.082	-0.158	-0.015
H4	0.141	1.488	0.001
H5	-1.179	-1.157	0.032
H6	-1.898	0.419	0.051

	C1	O2	N3	H4	H5	H6
C1		1.2118	1.3580	1.1001	2.0450	2.0602
O2	1.2118		2.2774	2.0289	2.5409	3.1629
N3	1.3580	2.2774		2.0508	1.0042	1.0016
H4	1.1001	2.0289	2.0508		2.9557	2.3030
H5	2.0450	2.5409	1.0042	2.9557		1.7322
H6	2.0602	3.1629	1.0016	2.3030	1.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.170	C1	N3	H6	120.896
O2	C1	N3	124.698	O2	C1	H4	122.632
N3	C1	H4	112.668	H5	N3	H6	119.434

All results from a given calculation for CHONH2 (formamide)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)