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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	-208.629026
Energy at 298.15K	-208.635044
HF Energy	-207.968931
Nuclear repulsion energy	119.492737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3756	35.66
2	A'	3238	3238	18.87
3	A'	3136	3136	49.50
4	A'	3077	3077	75.31
5	A'	1898	1898	497.73
6	A'	1601	1601	15.88
7	A'	1555	1555	24.20
8	A'	1534	1534	9.52
9	A'	1460	1460	13.59
10	A'	1349	1349	126.47
11	A'	1215	1215	30.53
12	A'	1050	1050	44.21
13	A'	629	629	15.49
14	A'	354	354	8.80
15	A"	3209	3209	31.86
16	A"	1551	1551	4.22
17	A"	1193	1193	1.40
18	A"	1081	1081	0.00
19	A"	607	607	147.86
20	A"	196	196	1.44
21	A"	66	66	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.756	0.000
O2	1.402	-1.227	0.000
N3	0.000	0.571	0.000
C4	-1.334	1.127	0.000
H5	-0.624	-1.378	0.000
H6	0.795	1.185	0.000
H7	-2.051	0.311	0.000
H8	-1.513	1.735	0.885
H9	-1.513	1.735	-0.885

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2140	1.3569	2.4823	1.0994	2.0076	2.5662	3.1957	3.1957
O2	1.2140		2.2797	3.6093	2.0317	2.4870	3.7798	4.2485	4.2485
N3	1.3569	2.2797		1.4455	2.0462	1.0044	2.0674	2.1040	2.1040
C4	2.4823	3.6093	1.4455		2.6037	2.1297	1.0863	1.0881	1.0881
H5	1.0994	2.0317	2.0462	2.6037		2.9294	2.2109	3.3557	3.3557
H6	2.0076	2.4870	1.0044	2.1297	2.9294		2.9769	2.5320	2.5320
H7	2.5662	3.7798	2.0674	1.0863	2.2109	2.9769		1.7604	1.7604
H8	3.1957	4.2485	2.1040	1.0881	3.3557	2.5320	1.7604		1.7697
H9	3.1957	4.2485	2.1040	1.0881	3.3557	2.5320	1.7604	1.7697

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

using model chemistry: MP3=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	124.662	C1	N3	H6	115.666
O2	C1	N3	124.828	O2	C1	H5	122.772
N3	C1	H5	112.399	N3	C4	H7	108.655
N3	C4	H8	111.508	N3	C4	H9	111.508
C4	N3	H6	119.672	H7	C4	H8	108.114
H7	C4	H9	108.114	H8	C4	H9	108.825

	hartrees
Energy at 0K	-208.631093
Energy at 298.15K	-208.637059
HF Energy	-207.970630
Nuclear repulsion energy	121.889507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3787	38.07
2	A	3272	3272	6.28
3	A	3226	3226	27.37
4	A	3144	3144	37.22
5	A	3094	3094	102.99
6	A	1884	1884	335.89
7	A	1614	1614	121.08
8	A	1573	1573	19.65
9	A	1558	1558	29.35
10	A	1510	1510	13.96
11	A	1483	1483	4.44
12	A	1281	1281	73.74
13	A	1207	1207	0.86
14	A	1191	1191	11.11
15	A	1066	1066	1.64
16	A	1010	1010	17.62
17	A	792	792	6.82
18	A	501	501	42.84
19	A	300	300	13.52
20	A	246	246	106.51
21	A	41	41	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	0.433	0.008
O2	1.381	-0.665	-0.001
N3	-0.477	0.656	-0.036
C4	-1.423	-0.441	0.008
H5	1.442	1.364	0.031
H6	-0.804	1.593	0.097
H7	-2.346	-0.141	-0.477
H8	-0.994	-1.282	-0.524
H9	-1.641	-0.754	1.029

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2156	1.3566	2.4459	1.0978	2.0309	3.2943	2.5819	2.9513
O2	1.2156		2.2798	2.8134	2.0307	3.1439	3.7943	2.5091	3.1938
N3	1.3566	2.2798		1.4496	2.0467	1.0015	2.0799	2.0640	2.1156
C4	2.4459	2.8134	1.4496		3.3870	2.1281	1.0853	1.0836	1.0891
H5	1.0978	2.0307	2.0467	3.3870		2.2590	4.1084	3.6395	3.8716
H6	2.0309	3.1439	1.0015	2.1281	2.2590		2.3905	2.9470	2.6605
H7	3.2943	3.7943	2.0799	1.0853	4.1084	2.3905		1.7698	1.7721
H8	2.5819	2.5091	2.0640	1.0836	3.6395	2.9470	1.7698		1.7627
H9	2.9513	3.1938	2.1156	1.0891	3.8716	2.6605	1.7721	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.255	C1	N3	H6	118.129
O2	C1	N3	124.740	O2	C1	H5	122.673
N3	C1	H5	112.575	N3	C4	H7	109.430
N3	C4	H8	108.266	N3	C4	H9	112.114
C4	N3	H6	119.382	H7	C4	H8	109.371
H7	C4	H9	109.169	H8	C4	H9	108.449

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

using model chemistry: MP3=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)