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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	-169.474290
Energy at 298.15K	-169.477905
HF Energy	-168.961660
Nuclear repulsion energy	70.603259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3609	53.81
2	A'	3604	3456	50.10
3	A'	3033	2909	80.32
4	A'	1765	1692	421.98
5	A'	1618	1551	40.55
6	A'	1406	1348	5.05
7	A'	1273	1221	110.22
8	A'	1048	1005	4.82
9	A'	557	534	10.42
10	A"	1032	990	5.90
11	A"	635	609	12.62
12	A"	174	167	210.08

Atom	x (Å)	y (Å)
C1	0.000	0.425
O2	1.211	0.224
N3	-0.951	-0.560
H4	-0.442	1.443
H5	-0.660	-1.529
H6	-1.935	-0.333

	C1	O2	N3	H4	H5	H6
C1		1.2280	1.3683	1.1106	2.0625	2.0781
O2	1.2280		2.2996	2.0548	2.5644	3.1953
N3	1.3683	2.2996		2.0664	1.0124	1.0100
H4	1.1106	2.0548	2.0664		2.9807	2.3205
H5	2.0625	2.5644	1.0124	2.9807		1.7481
H6	2.0781	3.1953	1.0100	2.3205	1.7481

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: MP2/aug-cc-pVDZ

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	119.316	C1	N3	H6	121.064
O2	C1	N3	124.593	O2	C1	H4	122.883
N3	C1	H4	112.524	H5	N3	H6	119.620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3609	53.92
2	A	3605	3457	50.16
3	A	3034	2910	80.05
4	A	1763	1691	422.49
5	A	1617	1551	40.05
6	A	1405	1348	5.04
7	A	1274	1222	109.80
8	A	1048	1005	4.67
9	A	1032	990	5.92
10	A	635	609	12.81
11	A	557	534	10.46
12	A	173	165	209.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.159	0.394	0.000
O2	1.207	-0.248	0.000
N3	-1.091	-0.161	-0.000
H4	0.133	1.504	0.000
H5	-1.185	-1.169	0.000
H6	-1.919	0.417	0.000

	C1	O2	N3	H4	H5	H6
C1		1.2283	1.3679	1.1105	2.0616	2.0780
O2	1.2283		2.2992	2.0545	2.5629	3.1953
N3	1.3679	2.2992		2.0669	1.0125	1.0099
H4	1.1105	2.0545	2.0669		2.9807	2.3220
H5	2.0616	2.5629	1.0125	2.9807		1.7481
H6	2.0780	3.1953	1.0099	2.3220	1.7481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.260	C1	N3	H6	121.105
O2	C1	N3	124.565	O2	C1	H4	122.830
N3	C1	H4	112.604	H5	N3	H6	119.635

All results from a given calculation for CHONH2 (formamide)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)