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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	-208.708298
Energy at 298.15K	-208.714191
HF Energy	-207.988738
Nuclear repulsion energy	117.962476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3606	3522
2	A'	3155	3082
3	A'	3056	2985
4	A'	2964	2895
5	A'	1793	1751
6	A'	1568	1532
7	A'	1503	1468
8	A'	1495	1460
9	A'	1416	1384
10	A'	1321	1291
11	A'	1184	1157
12	A'	1026	1002
13	A'	607	593
14	A'	344	337
15	A"	3125	3052
16	A"	1526	1491
17	A"	1168	1141
18	A"	1029	1005
19	A"	598	584
20	A"	192	187
21	A"	42	41

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.761	0.000
O2	1.421	-1.243	0.000
N3	0.000	0.580	0.000
C4	-1.350	1.138	0.000
H5	-0.640	-1.390	0.000
H6	0.805	1.201	0.000
H7	-2.072	0.304	0.000
H8	-1.530	1.753	0.900
H9	-1.530	1.753	-0.900

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2361	1.3707	2.5046	1.1166	2.0306	2.5844	3.2274	3.2274
O2	1.2361		2.3119	3.6538	2.0660	2.5213	3.8202	4.3007	4.3007
N3	1.3707	2.3119		1.4607	2.0712	1.0167	2.0903	2.1272	2.1272
C4	2.5046	3.6538	1.4607		2.6258	2.1557	1.1035	1.1045	1.1045
H5	1.1166	2.0660	2.0712	2.6258		2.9667	2.2178	3.3881	3.3881
H6	2.0306	2.5213	1.0167	2.1557	2.9667		3.0136	2.5620	2.5620
H7	2.5844	3.8202	2.0903	1.1035	2.2178	3.0136		1.7901	1.7901
H8	3.2274	4.3007	2.1272	1.1045	3.3881	2.5620	1.7901		1.7993
H9	3.2274	4.3007	2.1272	1.1045	3.3881	2.5620	1.7901	1.7993

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

using model chemistry: MP4/aug-cc-pVDZ

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.373	C1	N3	H6	115.750
O2	C1	N3	124.887	O2	C1	H5	122.756
N3	C1	H5	112.357	N3	C4	H7	108.409
N3	C4	H8	111.292	N3	C4	H9	111.292
C4	N3	H6	119.878	H7	C4	H8	108.338
H7	C4	H9	108.338	H8	C4	H9	109.080

	hartrees
Energy at 0K	-208.710599
Energy at 298.15K
HF Energy	-207.990697
Nuclear repulsion energy	120.396468

Atom	x (Å)	y (Å)	z (Å)
C1	-0.869	0.445	0.006
O2	-1.390	-0.678	-0.000
N3	0.482	0.665	-0.027
C4	1.432	-0.450	0.007
H5	-1.461	1.389	0.023
H6	0.814	1.617	0.074
H7	1.134	-1.203	-0.741
H8	2.435	-0.068	-0.237
H9	1.452	-0.934	1.000

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2377	1.3693	2.4686	1.1148	2.0524	2.6989	3.3526	2.8768
O2	1.2377		2.3041	2.8309	2.0687	3.1831	2.6820	3.8809	3.0238
N3	1.3693	2.3041		1.4651	2.0738	1.0136	2.1034	2.0967	2.1336
C4	2.4686	2.8309	1.4651		3.4277	2.1588	1.1019	1.1013	1.1049
H5	1.1148	2.0687	2.0738	3.4277		2.2866	3.7463	4.1675	3.8518
H6	2.0524	3.1831	1.0136	2.1588	2.2866		2.9533	2.3590	2.7880
H7	2.6989	2.6820	2.1034	1.1019	3.7463	2.9533		1.7991	1.7895
H8	3.3526	3.8809	2.0967	1.1013	4.1675	2.3590	1.7991		1.8021
H9	2.8768	3.0238	2.1336	1.1049	3.8518	2.7880	1.7895	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.103	C1	N3	H6	118.162
O2	C1	N3	124.135	O2	C1	H5	123.056
N3	C1	H5	112.802	N3	C4	H7	109.227
N3	C4	H8	108.743	N3	C4	H9	111.468
C4	N3	H6	120.029	H7	C4	H8	109.482
H7	C4	H9	108.364	H8	C4	H9	109.536

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

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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