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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	-169.859362
Energy at 298.15K	-169.863059
HF Energy	-169.643190
Nuclear repulsion energy	71.317473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3592	47.45
2	A'	3603	3457	39.99
3	A'	2988	2867	85.92
4	A'	1780	1708	419.85
5	A'	1628	1562	50.69
6	A'	1424	1366	6.73
7	A'	1273	1221	112.86
8	A'	1055	1012	4.88
9	A'	567	544	10.60
10	A"	1052	1009	3.21
11	A"	642	616	13.57
12	A"	220	211	205.22

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	1.198	0.229
N3	-0.939	-0.559
H4	-0.443	1.426
H5	-0.650	-1.521
H6	-1.917	-0.339

	C1	O2	N3	H4	H5	H6
C1		1.2127	1.3562	1.0996	2.0464	2.0613
O2	1.2127		2.2777	2.0304	2.5452	3.1660
N3	1.3562	2.2777		2.0461	1.0046	1.0020
H4	1.0996	2.0304	2.0461		2.9543	2.2996
H5	2.0464	2.5452	1.0046	2.9543		1.7327
H6	2.0613	3.1660	1.0020	2.2996	1.7327

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: B2PLYP=FULL/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	119.437	C1	N3	H6	121.146
O2	C1	N3	124.817	O2	C1	H4	122.747
N3	C1	H4	112.436	H5	N3	H6	119.417

	hartrees
Energy at 0K	-169.859363
Energy at 298.15K	-169.863051
HF Energy	-169.643189
Nuclear repulsion energy	71.321129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3592	47.50
2	A	3604	3458	39.95
3	A	2989	2868	85.51
4	A	1779	1707	420.09
5	A	1628	1562	50.38
6	A	1423	1365	6.75
7	A	1274	1222	112.72
8	A	1055	1012	4.74
9	A	1052	1009	3.22
10	A	641	615	14.16
11	A	567	544	10.63
12	A	214	205	204.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.160	0.388	0.000
O2	-1.194	-0.245	-0.000
N3	1.081	-0.158	-0.000
H4	-0.136	1.487	0.000
H5	1.180	-1.158	0.000
H6	1.901	0.417	-0.000

	C1	O2	N3	H4	H5	H6
C1		1.2129	1.3559	1.0995	2.0458	2.0614
O2	1.2129		2.2774	2.0302	2.5442	3.1659
N3	1.3559	2.2774		2.0463	1.0046	1.0020
H4	1.0995	2.0302	2.0463		2.9542	2.3006
H5	2.0458	2.5442	1.0046	2.9542		1.7325
H6	2.0614	3.1659	1.0020	2.3006	1.7325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.407	C1	N3	H6	121.185
O2	C1	N3	124.799	O2	C1	H4	122.718
N3	C1	H4	112.483	H5	N3	H6	119.409

All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)