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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

	hartrees
Energy at 0K	-208.847394
Energy at 298.15K
HF Energy	-208.044430
Nuclear repulsion energy	119.664449

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.750	0.000
O2	1.405	-1.216	0.000
N3	0.000	0.572	0.000
C4	-1.341	1.113	0.000
H5	-0.614	-1.379	0.000
H6	0.788	1.196	0.000
H7	-2.052	0.288	0.000
H8	-1.526	1.720	0.887
H9	-1.526	1.720	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2093	1.3531	2.4758	1.1013	2.0084	2.5607	3.1907	3.1907
O2	1.2093		2.2743	3.6012	2.0258	2.4896	3.7698	4.2424	4.2424
N3	1.3531	2.2743		1.4462	2.0459	1.0052	2.0711	2.1054	2.1054
C4	2.4758	3.6012	1.4462		2.5967	2.1311	1.0889	1.0903	1.0903
H5	1.1013	2.0258	2.0459	2.5967		2.9324	2.2017	3.3501	3.3501
H6	2.0084	2.4896	1.0052	2.1311	2.9324		2.9814	2.5334	2.5334
H7	2.5607	3.7698	2.0711	1.0889	2.2017	2.9814		1.7641	1.7641
H8	3.1907	4.2424	2.1054	1.0903	3.3501	2.5334	1.7641		1.7742
H9	3.1907	4.2424	2.1054	1.0903	3.3501	2.5334	1.7641	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.329	C1	N3	H6	115.996
O2	C1	N3	125.041	O2	C1	H5	122.428
N3	C1	H5	112.532	N3	C4	H7	108.748
N3	C4	H8	111.435	N3	C4	H9	111.435
C4	N3	H6	119.675	H7	C4	H8	108.100
H7	C4	H9	108.100	H8	C4	H9	108.908

All results from a given calculation for HCONHCH₃ (N-methylformamide)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-208.849688
Energy at 298.15K
HF Energy	-208.046353
Nuclear repulsion energy	122.105287

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.431	-0.000
O2	1.367	-0.670	-0.000
N3	-0.469	0.658	0.001
C4	-1.418	-0.439	-0.000
H5	1.456	1.357	-0.001
H6	-0.794	1.604	-0.003
H7	-2.426	-0.032	0.008
H8	-1.288	-1.059	-0.887
H9	-1.278	-1.068	0.878

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2110	1.3507	2.4415	1.0995	2.0300	3.3213	2.7634	2.7575
O2	1.2110		2.2653	2.7945	2.0288	3.1370	3.8462	2.8264	2.8152
N3	1.3507	2.2653		1.4507	2.0481	1.0011	2.0751	2.0995	2.0982
C4	2.4415	2.7945	1.4507		3.3895	2.1371	1.0872	1.0894	1.0893
H5	1.0995	2.0288	2.0481	3.3895		2.2635	4.1232	3.7626	3.7591
H6	2.0300	3.1370	1.0011	2.1371	2.2635		2.3112	2.8498	2.8556
H7	3.3213	3.8462	2.0751	1.0872	4.1232	2.3112		1.7748	1.7746
H8	2.7634	2.8264	2.0995	1.0894	3.7626	2.8498	1.7748		1.7647
H9	2.7575	2.8152	2.0982	1.0893	3.7591	2.8556	1.7746	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.231	C1	N3	H6	118.586
O2	C1	N3	124.236	O2	C1	H5	122.750
N3	C1	H5	113.014	N3	C4	H7	108.858
N3	C4	H8	110.684	N3	C4	H9	110.591
C4	N3	H6	120.182	H7	C4	H8	109.250
H7	C4	H9	109.246	H8	C4	H9	108.187

All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)