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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	-208.730556
Energy at 298.15K	-208.736514
HF Energy	-208.007195
Nuclear repulsion energy	119.572852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3709	26.61
2	A'	3173	3173	18.67
3	A'	3077	3077	50.33
4	A'	3018	3018	77.44
5	A'	1889	1889	539.53
6	A'	1583	1583	28.89
7	A'	1543	1543	10.32
8	A'	1516	1516	4.09
9	A'	1440	1440	6.59
10	A'	1344	1344	141.09
11	A'	1205	1205	28.19
12	A'	1042	1042	51.39
13	A'	631	631	15.34
14	A'	355	355	8.42
15	A"	3142	3142	30.79
16	A"	1526	1526	7.50
17	A"	1177	1177	0.81
18	A"	1071	1071	0.36
19	A"	603	603	148.35
20	A"	188	188	1.89
21	A"	44	44	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	-0.756	0.000
O2	1.401	-1.221	0.000
N3	0.000	0.570	0.000
C4	-1.337	1.123	0.000
H5	-0.618	-1.387	0.000
H6	0.792	1.189	0.000
H7	-2.057	0.303	0.000
H8	-1.519	1.732	0.890
H9	-1.519	1.732	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2048	1.3572	2.4851	1.1056	2.0088	2.5747	3.2015	3.2015
O2	1.2048		2.2740	3.6044	2.0256	2.4858	3.7792	4.2468	4.2468
N3	1.3572	2.2740		1.4470	2.0527	1.0055	2.0747	2.1089	2.1089
C4	2.4851	3.6044	1.4470		2.6112	2.1307	1.0913	1.0933	1.0933
H5	1.1056	2.0256	2.0527	2.6112		2.9372	2.2201	3.3663	3.3663
H6	2.0088	2.4858	1.0055	2.1307	2.9372		2.9844	2.5352	2.5352
H7	2.5747	3.7792	2.0747	1.0913	2.2201	2.9844		1.7674	1.7674
H8	3.2015	4.2468	2.1089	1.0933	3.3663	2.5352	1.7674		1.7794
H9	3.2015	4.2468	2.1089	1.0933	3.3663	2.5352	1.7674	1.7794

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

using model chemistry: MP3=FULL/6-311G*

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	124.771	C1	N3	H6	115.674
O2	C1	N3	125.037	O2	C1	H5	122.446
N3	C1	H5	112.517	N3	C4	H7	108.837
N3	C4	H8	111.475	N3	C4	H9	111.475
C4	N3	H6	119.555	H7	C4	H8	107.999
H7	C4	H9	107.999	H8	C4	H9	108.932

	hartrees
Energy at 0K	-208.732537
Energy at 298.15K	-208.738486
HF Energy	-208.008810
Nuclear repulsion energy	121.939833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3740	29.86
2	A	3202	3202	7.42
3	A	3160	3160	26.26
4	A	3081	3081	37.65
5	A	3027	3027	109.34
6	A	1876	1876	358.81
7	A	1607	1607	155.40
8	A	1547	1547	8.00
9	A	1528	1528	18.06
10	A	1495	1495	13.85
11	A	1459	1459	4.43
12	A	1273	1273	75.50
13	A	1198	1198	0.16
14	A	1178	1178	10.23
15	A	1055	1055	0.48
16	A	1002	1002	20.35
17	A	795	795	7.13
18	A	494	494	43.37
19	A	297	297	13.52
20	A	239	239	113.93
21	A	44	44	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.427	0.008
O2	1.378	-0.664	-0.001
N3	-0.473	0.657	-0.038
C4	-1.425	-0.438	0.009
H5	1.455	1.360	0.033
H6	-0.797	1.595	0.104
H7	-2.369	-0.116	-0.434
H8	-1.027	-1.272	-0.566
H9	-1.606	-0.782	1.032

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2061	1.3575	2.4469	1.1046	2.0328	3.3074	2.6055	2.9341
O2	1.2061		2.2746	2.8127	2.0255	3.1378	3.8114	2.5442	3.1599
N3	1.3575	2.2746		1.4511	2.0535	1.0027	2.0849	2.0745	2.1208
C4	2.4469	2.8127	1.4511		3.3950	2.1294	1.0906	1.0889	1.0946
H5	1.1046	2.0255	2.0535	3.3950		2.2652	4.1250	3.6662	3.8669
H6	2.0328	3.1378	1.0027	2.1294	2.2652		2.3850	2.9529	2.6768
H7	3.3074	3.8114	2.0849	1.0906	4.1250	2.3850		1.7756	1.7821
H8	2.6055	2.5442	2.0745	1.0889	3.6662	2.9529	1.7756		1.7693
H9	2.9341	3.1599	2.1208	1.0946	3.8669	2.6768	1.7821	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.164	C1	N3	H6	118.142
O2	C1	N3	124.957	O2	C1	H5	122.401
N3	C1	H5	112.630	N3	C4	H7	109.401
N3	C4	H8	108.675	N3	C4	H9	112.077
C4	N3	H6	119.278	H7	C4	H8	109.109
H7	C4	H9	109.280	H8	C4	H9	108.248

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

using model chemistry: MP3=FULL/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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