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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	-208.616968
Energy at 298.15K	-208.622948
HF Energy	-207.968533
Nuclear repulsion energy	119.253494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3498	34.51
2	A'	3217	3016	19.86
3	A'	3114	2920	51.53
4	A'	3057	2867	76.81
5	A'	1883	1765	479.26
6	A'	1594	1495	14.32
7	A'	1547	1450	24.78
8	A'	1528	1433	9.59
9	A'	1454	1363	12.45
10	A'	1343	1259	130.05
11	A'	1210	1134	31.92
12	A'	1045	980	44.40
13	A'	625	586	14.82
14	A'	353	331	8.55
15	A"	3185	2986	33.63
16	A"	1544	1448	3.85
17	A"	1188	1114	1.52
18	A"	1074	1007	0.00
19	A"	600	563	146.94
20	A"	192	180	1.54
21	A"	56	52	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.758	0.000
O2	1.403	-1.231	0.000
N3	0.000	0.572	0.000
C4	-1.335	1.132	0.000
H5	-0.627	-1.380	0.000
H6	0.797	1.186	0.000
H7	-2.055	0.316	0.000
H8	-1.513	1.741	0.887
H9	-1.513	1.741	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2167	1.3596	2.4875	1.1017	2.0115	2.5724	3.2024	3.2024
O2	1.2167		2.2846	3.6167	2.0361	2.4919	3.7887	4.2572	4.2572
N3	1.3596	2.2846		1.4476	2.0500	1.0066	2.0711	2.1076	2.1076
C4	2.4875	3.6167	1.4476		2.6095	2.1329	1.0886	1.0905	1.0905
H5	1.1017	2.0361	2.0500	2.6095		2.9350	2.2168	3.3632	3.3632
H6	2.0115	2.4919	1.0066	2.1329	2.9350		2.9824	2.5359	2.5359
H7	2.5724	3.7887	2.0711	1.0886	2.2168	2.9824		1.7643	1.7643
H8	3.2024	4.2572	2.1076	1.0905	3.3632	2.5359	1.7643		1.7736
H9	3.2024	4.2572	2.1076	1.0905	3.3632	2.5359	1.7643	1.7736

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

using model chemistry: CCD/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	124.745	C1	N3	H6	115.634
O2	C1	N3	124.844	O2	C1	H5	122.787
N3	C1	H5	112.369	N3	C4	H7	108.671
N3	C4	H8	111.503	N3	C4	H9	111.503
C4	N3	H6	119.621	H7	C4	H8	108.118
H7	C4	H9	108.118	H8	C4	H9	108.812

	hartrees
Energy at 0K	-208.618987
Energy at 298.15K	-208.624949
HF Energy	-207.970250
Nuclear repulsion energy	121.633328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3524	36.45
2	A	3249	3046	7.03
3	A	3202	3002	28.94
4	A	3121	2926	38.66
5	A	3070	2879	106.53
6	A	1869	1752	323.79
7	A	1606	1506	120.23
8	A	1567	1469	19.39
9	A	1552	1455	28.74
10	A	1504	1410	13.73
11	A	1475	1383	4.16
12	A	1275	1196	76.41
13	A	1202	1127	1.19
14	A	1187	1113	10.82
15	A	1060	994	1.70
16	A	1004	941	17.78
17	A	788	739	6.57
18	A	497	466	41.91
19	A	298	280	13.01
20	A	239	224	107.08
21	A	50	46	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.437	0.004
O2	1.370	-0.672	-0.000
N3	-0.474	0.661	-0.022
C4	-1.415	-0.444	0.005
H5	1.455	1.362	0.021
H6	-0.806	1.604	0.063
H7	-2.411	-0.062	-0.205
H8	-1.142	-1.173	-0.754
H9	-1.419	-0.944	0.975

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2196	1.3549	2.4421	1.0989	2.0366	3.3172	2.6803	2.8377
O2	1.2196		2.2751	2.7943	2.0359	3.1492	3.8347	2.6698	2.9666
N3	1.3549	2.2751		1.4524	2.0529	1.0032	2.0754	2.0849	2.1127
C4	2.4421	2.7943	1.4524		3.3916	2.1379	1.0869	1.0875	1.0904
H5	1.0989	2.0359	2.0529	3.3916		2.2744	4.1258	3.7112	3.8064
H6	2.0366	3.1492	1.0032	2.1379	2.2744		2.3285	2.9143	2.7747
H7	3.3172	3.8347	2.0754	1.0869	4.1258	2.3285		1.7737	1.7759
H8	2.6803	2.6698	2.0849	1.0875	3.7112	2.9143	1.7737		1.7656
H9	2.8377	2.9666	2.1127	1.0904	3.8064	2.7747	1.7759	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.860	C1	N3	H6	118.696
O2	C1	N3	124.100	O2	C1	H5	122.744
N3	C1	H5	113.154	N3	C4	H7	108.783
N3	C4	H8	109.508	N3	C4	H9	111.581
C4	N3	H6	119.946	H7	C4	H8	109.318
H7	C4	H9	109.299	H8	C4	H9	108.324

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

using model chemistry: CCD/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)