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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	-169.752004
Energy at 298.15K	-169.755650
HF Energy	-169.585037
Nuclear repulsion energy	70.944751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3591	52.94
2	A'	3628	3450	45.64
3	A'	3031	2883	93.60
4	A'	1790	1702	448.89
5	A'	1640	1560	55.26
6	A'	1429	1359	7.12
7	A'	1282	1219	114.54
8	A'	1061	1009	4.68
9	A'	566	539	10.38
10	A"	1041	990	3.51
11	A"	637	606	14.75
12	A"	193	184	259.56

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	1.206	0.222
N3	-0.947	-0.555
H4	-0.434	1.435
H5	-0.659	-1.522
H6	-1.928	-0.334

	C1	O2	N3	H4	H5	H6
C1		1.2227	1.3611	1.1018	2.0526	2.0711
O2	1.2227		2.2891	2.0401	2.5532	3.1832
N3	1.3611	2.2891		2.0553	1.0083	1.0059
H4	1.1018	2.0401	2.0553		2.9651	2.3153
H5	2.0526	2.5532	1.0083	2.9651		1.7382
H6	2.0711	3.1832	1.0059	2.3153	1.7382

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: B2PLYP=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	119.326	C1	N3	H6	121.364
O2	C1	N3	124.652	O2	C1	H4	122.640
N3	C1	H4	112.708	H5	N3	H6	119.310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3592	53.02
2	A	3628	3450	45.70
3	A	3032	2883	93.43
4	A	1789	1701	449.18
5	A	1640	1559	54.92
6	A	1429	1359	7.12
7	A	1283	1220	114.29
8	A	1061	1009	4.56
9	A	1042	991	3.52
10	A	637	606	15.49
11	A	567	539	10.42
12	A	187	178	258.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.158	0.392	-0.000
O2	1.201	-0.247	0.000
N3	-1.086	-0.160	-0.000
H4	0.136	1.493	0.000
H5	-1.180	-1.163	0.000
H6	-1.913	0.413	0.000

	C1	O2	N3	H4	H5	H6
C1		1.2229	1.3607	1.1018	2.0518	2.0711
O2	1.2229		2.2887	2.0399	2.5518	3.1832
N3	1.3607	2.2887		2.0557	1.0083	1.0058
H4	1.1018	2.0399	2.0557		2.9651	2.3166
H5	2.0518	2.5518	1.0083	2.9651		1.7383
H6	2.0711	3.1832	1.0058	2.3166	1.7383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.272	C1	N3	H6	121.403
O2	C1	N3	124.630	O2	C1	H4	122.599
N3	C1	H4	112.771	H5	N3	H6	119.324

All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)