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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	-169.750489
Energy at 298.15K	-169.754158
HF Energy	-169.015335
Nuclear repulsion energy	71.507445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3792	3629	60.84
2	A'	3641	3485	55.01
3	A'	3033	2903	81.32
4	A'	1810	1732	382.89
5	A'	1624	1554	58.09
6	A'	1435	1374	4.82
7	A'	1291	1236	105.64
8	A'	1061	1016	4.68
9	A'	569	545	10.49
10	A"	1058	1012	3.42
11	A"	646	619	13.58
12	A"	197	189	208.38

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	1.195	0.225
N3	-0.938	-0.555
H4	-0.440	1.423
H5	-0.648	-1.514
H6	-1.912	-0.333

	C1	O2	N3	H4	H5	H6
C1		1.2108	1.3515	1.0968	2.0377	2.0540
O2	1.2108		2.2715	2.0267	2.5343	3.1568
N3	1.3515	2.2715		2.0398	1.0016	0.9989
H4	1.0968	2.0267	2.0398		2.9441	2.2913
H5	2.0377	2.5343	1.0016	2.9441		1.7296
H6	2.0540	3.1568	0.9989	2.2913	1.7296

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: MP2=FULL/cc-pVQZ

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	119.233	C1	N3	H6	121.093
O2	C1	N3	124.782	O2	C1	H4	122.794
N3	C1	H4	112.424	H5	N3	H6	119.674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3630	60.86
2	A	3642	3485	55.03
3	A	3034	2904	81.19
4	A	1809	1732	383.02
5	A	1623	1554	57.93
6	A	1435	1373	4.80
7	A	1292	1236	105.52
8	A	1061	1016	4.61
9	A	1058	1012	3.42
10	A	646	619	13.72
11	A	569	545	10.52
12	A	196	188	208.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.158	0.387	0.000
O2	-1.192	-0.244	0.000
N3	1.078	-0.159	-0.000
H4	-0.132	1.484	-0.000
H5	1.172	-1.156	0.000
H6	1.896	0.415	0.000

	C1	O2	N3	H4	H5	H6
C1		1.2109	1.3513	1.0968	2.0372	2.0541
O2	1.2109		2.2712	2.0266	2.5332	3.1568
N3	1.3513	2.2712		2.0400	1.0016	0.9988
H4	1.0968	2.0266	2.0400		2.9441	2.2922
H5	2.0372	2.5332	1.0016	2.9441		1.7295
H6	2.0541	3.1568	0.9988	2.2922	1.7295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.201	C1	N3	H6	121.128
O2	C1	N3	124.760	O2	C1	H4	122.778
N3	C1	H4	112.462	H5	N3	H6	119.671

All results from a given calculation for CHONH2 (formamide)

using model chemistry: MP2=FULL/cc-pVQZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)