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State	Conformation	minimum conformation	conformer description	state description
1	1	no	Planar	¹A^'
1	2	yes	Non-Planar	¹A

	hartrees
Energy at 0K	-169.743973
Energy at 298.15K
HF Energy	-169.580897
Nuclear repulsion energy	70.945206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3593	41.92
2	A'	3596	3446	35.03
3	A'	2963	2840	121.02
4	A'	1828	1752	351.83
5	A'	1597	1531	59.95
6	A'	1419	1361	4.87
7	A'	1281	1228	91.13
8	A'	1054	1010	2.20
9	A'	566	542	11.15
10	A"	1050	1007	0.65
11	A"	652	625	14.48
12	A"	144i	138i	209.44

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	1.202	0.237
N3	-0.941	-0.566
H4	-0.467	1.433
H5	-0.640	-1.533
H6	-1.928	-0.353

	C1	O2	N3	H4	H5	H6
C1		1.2162	1.3629	1.1157	2.0553	2.0771
O2	1.2162		2.2887	2.0536	2.5549	3.1854
N3	1.3629	2.2887		2.0549	1.0128	1.0099
H4	1.1157	2.0536	2.0549		2.9717	2.3079
H5	2.0553	2.5549	1.0128	2.9717		1.7470
H6	2.0771	3.1854	1.0099	2.3079	1.7470

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: B2PLYP=FULL/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	119.065	C1	N3	H6	121.471
O2	C1	N3	125.001	O2	C1	H4	123.377
N3	C1	H4	111.622	H5	N3	H6	119.464

	hartrees
Energy at 0K	-169.744001
Energy at 298.15K	-169.747679
HF Energy	-169.580886
Nuclear repulsion energy	70.925334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3581	38.49
2	A	3587	3438	31.75
3	A	2965	2842	119.65
4	A	1827	1751	342.36
5	A	1600	1533	57.15
6	A	1419	1361	4.31
7	A	1281	1228	90.31
8	A	1066	1022	2.99
9	A	1043	1000	0.69
10	A	645	618	22.62
11	A	566	542	10.55
12	A	208	199	217.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.162	0.388	0.001
O2	1.200	-0.245	0.006
N3	-1.088	-0.160	-0.036
H4	0.124	1.503	0.001
H5	-1.173	-1.164	0.073
H6	-1.904	0.414	0.127

	C1	O2	N3	H4	H5	H6
C1		1.2161	1.3652	1.1156	2.0483	2.0701
O2	1.2161		2.2903	2.0527	2.5456	3.1759
N3	1.3652	2.2903		2.0579	1.0137	1.0108
H4	1.1156	2.0527	2.0579		2.9664	2.3055
H5	2.0483	2.5456	1.0137	2.9664		1.7402
H6	2.0701	3.1759	1.0108	2.3055	1.7402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	118.105	C1	N3	H6	120.480
O2	C1	N3	124.960	O2	C1	H4	123.319
N3	C1	H4	111.705	H5	N3	H6	118.541

All results from a given calculation for CHONH2 (formamide)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)