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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	-208.283324
Energy at 298.15K	-208.289418
HF Energy	-207.858591
Nuclear repulsion energy	117.127406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3443	28.31
2	A'	3161	3004	21.21
3	A'	3064	2911	48.64
4	A'	3037	2886	79.45
5	A'	1712	1627	320.99
6	A'	1598	1518	13.66
7	A'	1530	1454	10.32
8	A'	1494	1419	3.15
9	A'	1445	1373	21.30
10	A'	1335	1269	101.22
11	A'	1178	1119	48.86
12	A'	1026	975	42.35
13	A'	600	570	13.33
14	A'	348	330	7.61
15	A"	3139	2982	34.58
16	A"	1557	1479	6.37
17	A"	1189	1129	2.53
18	A"	1030	979	1.64
19	A"	669	636	203.72
20	A"	204	194	0.95
21	A"	109	103	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	-0.765	0.000
O2	1.433	-1.264	0.000
N3	0.000	0.585	0.000
C4	-1.356	1.154	0.000
H5	-0.634	-1.389	0.000
H6	0.800	1.209	0.000
H7	-2.078	0.329	0.000
H8	-1.532	1.766	0.894
H9	-1.532	1.766	-0.894

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2609	1.3773	2.5183	1.1030	2.0425	2.5951	3.2356	3.2356
O2	1.2609		2.3390	3.6910	2.0707	2.5528	3.8556	4.3324	4.3324
N3	1.3773	2.3390		1.4705	2.0736	1.0146	2.0942	2.1311	2.1311
C4	2.5183	3.6910	1.4705		2.6441	2.1562	1.0971	1.0978	1.0978
H5	1.1030	2.0707	2.0736	2.6441		2.9680	2.2447	3.4005	3.4005
H6	2.0425	2.5528	1.0146	2.1562	2.9680		3.0098	2.5585	2.5585
H7	2.5951	3.8556	2.0942	1.0971	2.2447	3.0098		1.7789	1.7789
H8	3.2356	4.3324	2.1311	1.0978	3.4005	2.5585	1.7789		1.7885
H9	3.2356	4.3324	2.1311	1.0978	3.4005	2.5585	1.7789	1.7885

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

using model chemistry: MP2=FULL/6-31G

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	124.301	C1	N3	H6	116.463
O2	C1	N3	124.838	O2	C1	H5	122.181
N3	C1	H5	112.980	N3	C4	H7	108.420
N3	C4	H8	111.328	N3	C4	H9	111.328
C4	N3	H6	119.236	H7	C4	H8	108.284
H7	C4	H9	108.284	H8	C4	H9	109.098

	hartrees
Energy at 0K	-208.285117
Energy at 298.15K	-208.291076
HF Energy	-207.860637
Nuclear repulsion energy	119.588627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3481	35.56
2	A	3186	3027	13.92
3	A	3155	2998	26.06
4	A	3075	2922	24.59
5	A	3052	2899	110.05
6	A	1687	1603	196.43
7	A	1598	1518	42.23
8	A	1571	1493	60.64
9	A	1553	1475	29.49
10	A	1513	1437	29.92
11	A	1432	1361	12.93
12	A	1255	1192	61.78
13	A	1203	1143	1.51
14	A	1198	1138	4.75
15	A	1010	959	0.42
16	A	962	914	12.50
17	A	771	732	4.34
18	A	499	474	94.56
19	A	329	312	93.15
20	A	280	266	11.61
21	A	15	14	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.460	0.001
O2	1.408	-0.683	0.001
N3	-0.489	0.669	-0.004
C4	-1.438	-0.459	0.001
H5	1.461	1.389	-0.002
H6	-0.841	1.616	0.030
H7	-2.431	-0.084	-0.268
H8	-1.118	-1.207	-0.734
H9	-1.485	-0.941	0.987

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2637	1.3735	2.4829	1.1017	2.0639	3.3545	2.6947	2.9107
O2	1.2637		2.3296	2.8551	2.0718	3.2163	3.8946	2.6823	3.0673
N3	1.3735	2.3296		1.4743	2.0789	1.0111	2.0993	2.1083	2.1365
C4	2.4829	2.8551	1.4743		3.4381	2.1601	1.0948	1.0956	1.0980
H5	1.1017	2.0718	2.0789	3.4381		2.3135	4.1699	3.7311	3.8836
H6	2.0639	3.2163	1.0111	2.1601	2.3135		2.3473	2.9376	2.8050
H7	3.3545	3.8946	2.0993	1.0948	4.1699	2.3473		1.7887	1.7897
H8	2.6947	2.6823	2.1083	1.0956	3.7311	2.9376	1.7887		1.7789
H9	2.9107	3.0673	2.1365	1.0980	3.8836	2.8050	1.7897	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.307	C1	N3	H6	119.092
O2	C1	N3	124.046	O2	C1	H5	122.149
N3	C1	H5	113.804	N3	C4	H7	108.698
N3	C4	H8	109.358	N3	C4	H9	111.482
C4	N3	H6	119.545	H7	C4	H8	109.492
H7	C4	H9	109.415	H8	C4	H9	108.375

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

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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