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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	-208.708413
Energy at 298.15K	-208.714309
HF Energy	-208.015560
Nuclear repulsion energy	119.109156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3670	3501	28.14
2	A'	3144	2999	21.14
3	A'	3051	2911	53.87
4	A'	2983	2846	87.81
5	A'	1830	1746	464.91
6	A'	1558	1487	15.91
7	A'	1516	1446	14.58
8	A'	1494	1425	4.85
9	A'	1421	1356	10.26
10	A'	1316	1256	128.13
11	A'	1190	1135	31.04
12	A'	1026	979	44.91
13	A'	617	589	13.20
14	A'	344	328	8.18
15	A"	3112	2969	34.14
16	A"	1507	1437	4.58
17	A"	1170	1117	1.39
18	A"	1063	1014	0.25
19	A"	587	560	126.22
20	A"	195	186	1.06
21	A"	22	21	2.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	-0.758	0.000
O2	1.407	-1.228	0.000
N3	0.000	0.575	0.000
C4	-1.342	1.127	0.000
H5	-0.628	-1.379	0.000
H6	0.795	1.195	0.000
H7	-2.058	0.299	0.000
H8	-1.525	1.736	0.892
H9	-1.525	1.736	-0.892

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2120	1.3634	2.4924	1.1081	2.0176	2.5742	3.2109	3.2109
O2	1.2120		2.2864	3.6191	2.0406	2.4995	3.7860	4.2636	4.2636
N3	1.3634	2.2864		1.4507	2.0517	1.0086	2.0760	2.1146	2.1146
C4	2.4924	3.6191	1.4507		2.6050	2.1375	1.0943	1.0961	1.0961
H5	1.1081	2.0406	2.0517	2.6050		2.9413	2.2042	3.3621	3.3621
H6	2.0176	2.4995	1.0086	2.1375	2.9413		2.9900	2.5437	2.5437
H7	2.5742	3.7860	2.0760	1.0943	2.2042	2.9900		1.7734	1.7734
H8	3.2109	4.2636	2.1146	1.0961	3.3621	2.5437	1.7734		1.7844
H9	3.2109	4.2636	2.1146	1.0961	3.3621	2.5437	1.7734	1.7844

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

using model chemistry: QCISD/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	124.637	C1	N3	H6	115.734
O2	C1	N3	125.088	O2	C1	H5	123.100
N3	C1	H5	111.812	N3	C4	H7	108.497
N3	C4	H8	111.501	N3	C4	H9	111.501
C4	N3	H6	119.629	H7	C4	H8	108.122
H7	C4	H9	108.122	H8	C4	H9	108.980

	hartrees
Energy at 0K	-208.710366
Energy at 298.15K	-208.716327
HF Energy	-208.017287
Nuclear repulsion energy	121.415638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3523	27.25
2	A	3176	3031	6.85
3	A	3128	2985	30.23
4	A	3053	2913	43.52
5	A	2994	2857	119.32
6	A	1816	1732	310.85
7	A	1573	1500	109.41
8	A	1528	1458	13.01
9	A	1514	1444	28.31
10	A	1472	1405	13.63
11	A	1441	1375	3.06
12	A	1245	1188	81.14
13	A	1181	1127	2.51
14	A	1167	1113	9.07
15	A	1045	997	0.86
16	A	984	939	18.17
17	A	778	742	7.06
18	A	498	476	44.86
19	A	294	281	13.31
20	A	243	232	93.20
21	A	51	49	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.430	0.011
O2	1.389	-0.665	-0.001
N3	-0.478	0.656	-0.050
C4	-1.433	-0.440	0.012
H5	1.445	1.373	0.047
H6	-0.799	1.594	0.126
H7	-2.354	-0.150	-0.501
H8	-0.995	-1.303	-0.494
H9	-1.667	-0.726	1.045

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2133	1.3645	2.4583	1.1070	2.0353	3.3121	2.5925	2.9707
O2	1.2133		2.2877	2.8309	2.0394	3.1476	3.8114	2.5164	3.2310
N3	1.3645	2.2877		1.4554	2.0541	1.0065	2.0914	2.0742	2.1272
C4	2.4583	2.8309	1.4554		3.4013	2.1333	1.0936	1.0915	1.0975
H5	1.1070	2.0394	2.0541	3.4013		2.2563	4.1293	3.6611	3.8842
H6	2.0353	3.1476	1.0065	2.1333	2.2563		2.4188	2.9685	2.6419
H7	3.3121	3.8114	2.0914	1.0936	4.1293	2.4188		1.7824	1.7872
H8	2.5925	2.5164	2.0742	1.0915	3.6611	2.9685	1.7824		1.7754
H9	2.9707	3.2310	2.1272	1.0975	3.8842	2.6419	1.7872	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.297	C1	N3	H6	117.482
O2	C1	N3	125.011	O2	C1	H5	122.963
N3	C1	H5	112.008	N3	C4	H7	109.447
N3	C4	H8	108.214	N3	C4	H9	112.110
C4	N3	H6	118.992	H7	C4	H8	109.321
H7	C4	H9	109.302	H8	C4	H9	108.400

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

using model chemistry: QCISD/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)