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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	-169.492588
Energy at 298.15K	-169.495990
HF Energy	-168.962123
Nuclear repulsion energy	70.695749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3641	43.43
2	A'	3609	3496	41.81
3	A'	3018	2924	79.37
4	A'	1776	1720	435.97
5	A'	1633	1581	42.42
6	A'	1411	1366	5.57
7	A'	1275	1235	120.60
8	A'	1057	1024	5.56
9	A'	562	544	11.73
10	A"	1041	1009	3.27
11	A"	627	607	12.75
12	A"	50	49	214.61

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	1.208	0.229
N3	-0.947	-0.564
H4	-0.444	1.444
H5	-0.654	-1.532
H6	-1.932	-0.342

	C1	O2	N3	H4	H5	H6
C1		1.2235	1.3689	1.1119	2.0628	2.0784
O2	1.2235		2.2963	2.0507	2.5626	3.1913
N3	1.3689	2.2963		2.0693	1.0118	1.0095
H4	1.1119	2.0507	2.0693		2.9830	2.3237
H5	2.0628	2.5626	1.0118	2.9830		1.7468
H6	2.0784	3.1913	1.0095	2.3237	1.7468

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: QCISD/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	119.339	C1	N3	H6	121.079
O2	C1	N3	124.605	O2	C1	H4	122.751
N3	C1	H4	112.643	H5	N3	H6	119.581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3641	43.49
2	A	3609	3496	41.82
3	A	3019	2924	79.16
4	A	1775	1719	436.37
5	A	1632	1581	41.97
6	A	1410	1366	5.58
7	A	1275	1235	120.42
8	A	1057	1024	5.41
9	A	1041	1009	3.28
10	A	627	607	12.91
11	A	562	544	11.73
12	A	47	46	214.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.161	0.392	-0.000
O2	-1.204	-0.249	0.000
N3	1.091	-0.160	-0.000
H4	-0.140	1.504	0.000
H5	1.187	-1.167	0.000
H6	1.917	0.420	0.000

	C1	O2	N3	H4	H5	H6
C1		1.2238	1.3686	1.1119	2.0621	2.0783
O2	1.2238		2.2960	2.0505	2.5613	3.1913
N3	1.3686	2.2960		2.0698	1.0119	1.0094
H4	1.1119	2.0505	2.0698		2.9830	2.3249
H5	2.0621	2.5613	1.0119	2.9830		1.7469
H6	2.0783	3.1913	1.0094	2.3249	1.7469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.296	C1	N3	H6	121.109
O2	C1	N3	124.582	O2	C1	H4	122.711
N3	C1	H4	112.707	H5	N3	H6	119.595

All results from a given calculation for CHONH2 (formamide)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)