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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	-169.624237
Energy at 298.15K	-169.627608
HF Energy	-169.005636
Nuclear repulsion energy	71.478674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3626	55.17
2	A'	3648	3491	53.13
3	A'	3026	2896	68.36
4	A'	1845	1766	461.67
5	A'	1648	1577	64.60
6	A'	1446	1384	4.54
7	A'	1292	1236	134.57
8	A'	1074	1028	7.11
9	A'	576	551	11.99
10	A"	1076	1029	2.49
11	A"	632	605	13.17
12	A"	23	22	219.09

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	1.193	0.234
N3	-0.935	-0.563
H4	-0.443	1.425
H5	-0.641	-1.523
H6	-1.912	-0.347

	C1	O2	N3	H4	H5	H6
C1		1.2068	1.3562	1.0996	2.0450	2.0593
O2	1.2068		2.2721	2.0234	2.5399	3.1580
N3	1.3562	2.2721		2.0487	1.0032	1.0004
H4	1.0996	2.0234	2.0487		2.9548	2.3015
H5	2.0450	2.5399	1.0032	2.9548		1.7309
H6	2.0593	3.1580	1.0004	2.3015	1.7309

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: CCD/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	119.417	C1	N3	H6	121.073
O2	C1	N3	124.772	O2	C1	H4	122.572
N3	C1	H4	112.656	H5	N3	H6	119.511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3789	3626	55.18
2	A	3648	3491	53.16
3	A	3026	2896	68.31
4	A	1845	1765	461.77
5	A	1648	1577	64.57
6	A	1446	1384	4.53
7	A	1292	1237	134.50
8	A	1075	1029	2.54
9	A	1074	1028	7.01
10	A	632	605	13.23
11	A	576	551	11.98
12	A	22	21	219.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.162	0.386	0.000
O2	1.190	-0.246	0.000
N3	-1.080	-0.157	-0.001
H4	0.144	1.486	0.000
H5	-1.181	-1.155	0.001
H6	-1.897	0.421	0.002

	C1	O2	N3	H4	H5	H6
C1		1.2068	1.3561	1.0996	2.0448	2.0593
O2	1.2068		2.2719	2.0234	2.5393	3.1580
N3	1.3561	2.2719		2.0489	1.0032	1.0004
H4	1.0996	2.0234	2.0489		2.9548	2.3019
H5	2.0448	2.5393	1.0032	2.9548		1.7309
H6	2.0593	3.1580	1.0004	2.3019	1.7309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.400	C1	N3	H6	121.081
O2	C1	N3	124.758	O2	C1	H4	122.565
N3	C1	H4	112.677	H5	N3	H6	119.518

All results from a given calculation for CHONH2 (formamide)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)