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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	-168.317920
Energy at 298.15K	-168.321847
HF Energy	-167.981768
Nuclear repulsion energy	70.013313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3553	25.77
2	A'	3534	3425	33.15
3	A'	2952	2861	104.20
4	A'	1734	1680	260.24
5	A'	1693	1640	19.95
6	A'	1458	1413	11.69
7	A'	1263	1225	118.63
8	A'	1061	1028	10.91
9	A'	570	552	10.45
10	A"	1077	1044	0.04
11	A"	638	618	104.43
12	A"	419	406	300.24

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	1.228	0.228
N3	-0.964	-0.561
H4	-0.452	1.432
H5	-0.679	-1.534
H6	-1.951	-0.338

	C1	O2	N3	H4	H5	H6
C1		1.2438	1.3772	1.1052	2.0721	2.0941
O2	1.2438		2.3294	2.0674	2.5968	3.2291
N3	1.3772	2.3294		2.0570	1.0143	1.0121
H4	1.1052	2.0674	2.0570		2.9747	2.3189
H5	2.0721	2.5968	1.0143	2.9747		1.7460
H6	2.0941	3.2291	1.0121	2.3189	1.7460

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: QCISD/3-21G

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	119.324	C1	N3	H6	121.678
O2	C1	N3	125.349	O2	C1	H4	123.202
N3	C1	H4	111.449	H5	N3	H6	118.999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3553	25.81
2	A	3534	3425	33.16
3	A	2951	2861	104.19
4	A	1733	1680	260.45
5	A	1692	1640	19.77
6	A	1458	1413	11.79
7	A	1264	1225	118.59
8	A	1078	1044	0.04
9	A	1061	1028	10.73
10	A	639	619	105.21
11	A	570	552	10.47
12	A	419	406	299.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.157	0.393	-0.000
O2	1.225	-0.245	0.000
N3	-1.103	-0.162	-0.000
H4	0.112	1.497	-0.000
H5	-1.200	-1.172	-0.000
H6	-1.937	0.411	0.000

	C1	O2	N3	H4	H5	H6
C1		1.2439	1.3770	1.1052	2.0717	2.0941
O2	1.2439		2.3292	2.0674	2.5963	3.2292
N3	1.3770	2.3292		2.0570	1.0143	1.0121
H4	1.1052	2.0674	2.0570		2.9746	2.3193
H5	2.0717	2.5963	1.0143	2.9746		1.7459
H6	2.0941	3.2292	1.0121	2.3193	1.7459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.305	C1	N3	H6	121.708
O2	C1	N3	125.347	O2	C1	H4	123.191
N3	C1	H4	111.462	H5	N3	H6	118.987

All results from a given calculation for CHONH2 (formamide)

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)