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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	-169.513381
Energy at 298.15K	-169.516792
HF Energy	-168.960624
Nuclear repulsion energy	70.362230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3735	3649
2	A'	3597	3514
3	A'	2983	2914
4	A'	1801	1760
5	A'	1642	1604
6	A'	1430	1397
7	A'	1293	1263
8	A'	1060	1035
9	A'	559	546
10	A"	1035	1011
11	A"	648	633
12	A"	200i	196i

Atom	x (Å)	y (Å)
C1	0.000	0.426
O2	1.216	0.223
N3	-0.955	-0.561
H4	-0.444	1.449
H5	-0.664	-1.532
H6	-1.941	-0.333

	C1	O2	N3	H4	H5	H6
C1		1.2330	1.3726	1.1149	2.0679	2.0837
O2	1.2330		2.3080	2.0633	2.5728	3.2056
N3	1.3726	2.3080		2.0730	1.0143	1.0120
H4	1.1149	2.0633	2.0730		2.9891	2.3268
H5	2.0679	2.5728	1.0143	2.9891		1.7516
H6	2.0837	3.2056	1.0120	2.3268	1.7516

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: MP4/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	119.307	C1	N3	H6	121.064
O2	C1	N3	124.608	O2	C1	H4	122.911
N3	C1	H4	112.481	H5	N3	H6	119.629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3717	3631
2	A	3583	3501
3	A	2986	2917
4	A	1800	1759
5	A	1647	1609
6	A	1431	1398
7	A	1292	1263
8	A	1073	1048
9	A	1030	1006
10	A	636	621
11	A	558	545
12	A	282	276

Atom	x (Å)	y (Å)	z (Å)
C1	0.159	0.395	0.000
O2	1.211	-0.249	0.000
N3	-1.095	-0.162	-0.002
H4	0.131	1.510	-0.000
H5	-1.190	-1.172	0.004
H6	-1.925	0.416	0.007

	C1	O2	N3	H4	H5	H6
C1		1.2332	1.3724	1.1149	2.0677	2.0845
O2	1.2332		2.3076	2.0636	2.5722	3.2058
N3	1.3724	2.3076		2.0730	1.0141	1.0118
H4	1.1149	2.0636	2.0730		2.9890	2.3288
H5	2.0677	2.5722	1.0141	2.9890		1.7498
H6	2.0845	3.2058	1.0118	2.3288	1.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.327	C1	N3	H6	121.185
O2	C1	N3	124.571	O2	C1	H4	122.929
N3	C1	H4	112.500	H5	N3	H6	119.479

All results from a given calculation for CHONH2 (formamide)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)