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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	-169.525303
Energy at 298.15K
HF Energy	-168.996311
Nuclear repulsion energy	71.303728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3614	46.53
2	A'	3645	3479	48.86
3	A'	3030	2892	91.36
4	A'	1833	1749	431.08
5	A'	1649	1574	62.85
6	A'	1464	1398	5.38
7	A'	1285	1227	131.21
8	A'	1071	1022	7.01
9	A'	579	553	11.56
10	A"	1049	1001	2.03
11	A"	612	584	12.20
12	A"	337i	322i	262.22

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	1.196	0.236
N3	-0.937	-0.565
H4	-0.447	1.426
H5	-0.641	-1.525
H6	-1.917	-0.351

	C1	O2	N3	H4	H5	H6
C1		1.2098	1.3597	1.1010	2.0483	2.0662
O2	1.2098		2.2782	2.0289	2.5442	3.1674
N3	1.3597	2.2782		2.0507	1.0053	1.0029
H4	1.1010	2.0289	2.0507		2.9581	2.3063
H5	2.0483	2.5442	1.0053	2.9581		1.7348
H6	2.0662	3.1674	1.0029	2.3063	1.7348

All results from a given calculation for CHONH₂ (formamide)

using model chemistry: CCSD/TZVP

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	119.254	C1	N3	H6	121.248
O2	C1	N3	124.803	O2	C1	H4	122.729
N3	C1	H4	112.468	H5	N3	H6	119.499

	hartrees
Energy at 0K	-169.525620
Energy at 298.15K	-169.529541
HF Energy	-168.995862
Nuclear repulsion energy	71.250882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3585	35.68
2	A	3624	3459	37.50
3	A	3032	2894	87.91
4	A	1837	1754	394.77
5	A	1652	1577	57.65
6	A	1468	1401	4.49
7	A	1289	1230	116.58
8	A	1091	1042	9.73
9	A	1052	1004	2.30
10	A	615	587	51.78
11	A	576	549	19.48
12	A	412	393	258.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.163	0.388	0.002
O2	1.192	-0.247	0.008
N3	-1.088	-0.158	-0.056
H4	0.145	1.489	0.000
H5	-1.162	-1.148	0.115
H6	-1.876	0.413	0.197

	C1	O2	N3	H4	H5	H6
C1		1.2089	1.3665	1.1009	2.0315	2.0484
O2	1.2089		2.2826	2.0270	2.5223	3.1434
N3	1.3665	2.2826		2.0580	1.0072	1.0049
H4	1.1009	2.0270	2.0580		2.9449	2.2979
H5	2.0315	2.5223	1.0072	2.9449		1.7180
H6	2.0484	3.1434	1.0049	2.2979	1.7180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H5	116.896	C1	N3	H6	118.697
O2	C1	N3	124.713	O2	C1	H4	122.639
N3	C1	H4	112.601	H5	N3	H6	117.265

All results from a given calculation for CHONH2 (formamide)

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (Planar)

Conformer 2 (Non-Planar)

All results from a given calculation for CHONH₂ (formamide)