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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	-169.620770
Energy at 298.15K	-169.624330
HF Energy	-169.004536
Nuclear repulsion energy	71.160634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3589	59.41
2	A'	3616	3445	52.93
3	A'	3024	2882	75.64
4	A'	1782	1699	411.65
5	A'	1619	1543	50.29
6	A'	1421	1354	5.13
7	A'	1278	1218	113.95
8	A'	1051	1002	5.22
9	A'	563	536	10.13
10	A"	1049	999	4.81
11	A"	638	608	11.52
12	A"	135	129	208.46

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	1.199	0.234
N3	-0.940	-0.563
H4	-0.450	1.425
H5	-0.647	-1.526
H6	-1.919	-0.348

	C1	O2	N3	H4	H5	H6
C1		1.2137	1.3597	1.1020	2.0498	2.0671
O2	1.2137		2.2831	2.0348	2.5508	3.1728
N3	1.3597	2.2831		2.0477	1.0059	1.0030
H4	1.1020	2.0348	2.0477		2.9573	2.3025
H5	2.0498	2.5508	1.0059	2.9573		1.7337
H6	2.0671	3.1728	1.0030	2.3025	1.7337

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: MP2/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	119.357	C1	N3	H6	121.330
O2	C1	N3	124.950	O2	C1	H4	122.903
N3	C1	H4	112.147	H5	N3	H6	119.313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3767	3589	59.43
2	A	3615	3445	52.93
3	A	3024	2881	75.61
4	A	1783	1699	411.70
5	A	1619	1543	50.30
6	A	1421	1354	5.07
7	A	1279	1218	113.86
8	A	1051	1002	5.19
9	A	1049	1000	4.82
10	A	639	608	11.65
11	A	563	536	10.17
12	A	135	129	208.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.159	0.390	0.000
O2	1.197	-0.246	-0.000
N3	-1.083	-0.160	-0.001
H4	0.133	1.489	0.000
H5	-1.178	-1.161	0.002
H6	-1.904	0.417	0.002

	C1	O2	N3	H4	H5	H6
C1		1.2177	1.3579	1.0999	2.0473	2.0627
O2	1.2177		2.2820	2.0354	2.5456	3.1711
N3	1.3579	2.2820		2.0491	1.0056	1.0029
H4	1.0999	2.0354	2.0491		2.9569	2.3023
H5	2.0473	2.5456	1.0056	2.9569		1.7364
H6	2.0627	3.1711	1.0029	2.3023	1.7364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.293	C1	N3	H6	121.052
O2	C1	N3	124.667	O2	C1	H4	122.789
N3	C1	H4	112.545	H5	N3	H6	119.654

All results from a given calculation for CHONH2 (formamide)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)