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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	-169.670586
Energy at 298.15K	-169.674221
HF Energy	-169.005212
Nuclear repulsion energy	71.390633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3593	59.79
2	A'	3634	3458	52.33
3	A'	3033	2886	76.16
4	A'	1797	1710	416.75
5	A'	1629	1550	50.51
6	A'	1429	1360	5.16
7	A'	1283	1221	114.98
8	A'	1051	1000	3.96
9	A'	563	535	10.13
10	A"	1066	1014	4.61
11	A"	641	610	12.70
12	A"	178	169	208.35

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	1.196	0.235
N3	-0.937	-0.562
H4	-0.451	1.418
H5	-0.644	-1.521
H6	-1.914	-0.347

	C1	O2	N3	H4	H5	H6
C1		1.2100	1.3553	1.0973	2.0429	2.0614
O2	1.2100		2.2768	2.0281	2.5433	3.1643
N3	1.3553	2.2768		2.0383	1.0032	1.0006
H4	1.0973	2.0281	2.0383		2.9454	2.2928
H5	2.0429	2.5433	1.0032	2.9454		1.7296
H6	2.0614	3.1643	1.0006	2.2928	1.7296

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: MP2=FULL/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	119.285	C1	N3	H6	121.365
O2	C1	N3	125.039	O2	C1	H4	122.966
N3	C1	H4	111.995	H5	N3	H6	119.350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3594	59.78
2	A	3635	3458	52.35
3	A	3033	2886	76.16
4	A	1798	1710	416.88
5	A	1629	1550	50.49
6	A	1429	1360	5.11
7	A	1284	1222	114.90
8	A	1066	1014	4.61
9	A	1051	1000	3.92
10	A	641	610	12.83
11	A	563	535	10.16
12	A	177	168	208.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.158	0.388	0.000
O2	-1.194	-0.244	-0.000
N3	1.080	-0.159	-0.000
H4	-0.131	1.483	0.000
H5	1.175	-1.157	0.001
H6	1.899	0.416	0.000

	C1	O2	N3	H4	H5	H6
C1		1.2134	1.3534	1.0955	2.0408	2.0571
O2	1.2134		2.2756	2.0282	2.5392	3.1625
N3	1.3534	2.2756		2.0398	1.0029	1.0004
H4	1.0955	2.0282	2.0398		2.9454	2.2927
H5	2.0408	2.5392	1.0029	2.9454		1.7316
H6	2.0571	3.1625	1.0004	2.2927	1.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	119.275	C1	N3	H6	121.110
O2	C1	N3	124.800	O2	C1	H4	122.822
N3	C1	H4	112.378	H5	N3	H6	119.616

All results from a given calculation for CHONH2 (formamide)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)