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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	-207.206730
Energy at 298.15K	-207.212850
HF Energy	-206.793171
Nuclear repulsion energy	117.349465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3409	25.21
2	A'	3157	3013	18.23
3	A'	3074	2934	39.85
4	A'	2980	2845	97.74
5	A'	1726	1647	250.29
6	A'	1626	1552	12.98
7	A'	1534	1464	11.54
8	A'	1489	1421	2.89
9	A'	1477	1410	15.31
10	A'	1307	1247	89.94
11	A'	1159	1106	74.57
12	A'	1015	969	44.76
13	A'	606	578	12.24
14	A'	348	332	5.95
15	A"	3132	2989	35.66
16	A"	1589	1517	5.25
17	A"	1190	1136	1.65
18	A"	1087	1038	0.42
19	A"	662	632	181.87
20	A"	210	200	2.36
21	A"	111	106	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	-0.755	0.000
O2	1.440	-1.251	0.000
N3	0.000	0.592	0.000
C4	-1.373	1.128	0.000
H5	-0.630	-1.358	0.000
H6	0.786	1.235	0.000
H7	-2.068	0.282	0.000
H8	-1.568	1.734	0.892
H9	-1.568	1.734	-0.892

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2487	1.3786	2.5153	1.1034	2.0503	2.5799	3.2338	3.2338
O2	1.2487		2.3389	3.6846	2.0726	2.5710	3.8286	4.3306	4.3306
N3	1.3786	2.3389		1.4742	2.0493	1.0159	2.0910	2.1349	2.1349
C4	2.5153	3.6846	1.4742		2.5954	2.1620	1.0947	1.0955	1.0955
H5	1.1034	2.0726	2.0493	2.5954		2.9549	2.1819	3.3524	3.3524
H6	2.0503	2.5710	1.0159	2.1620	2.9549		3.0090	2.5660	2.5660
H7	2.5799	3.8286	2.0910	1.0947	2.1819	3.0090		1.7758	1.7758
H8	3.2338	4.3306	2.1349	1.0955	3.3524	2.5660	1.7758		1.7834
H9	3.2338	4.3306	2.1349	1.0955	3.3524	2.5660	1.7758	1.7834

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

using model chemistry: MP2/3-21G

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	123.660	C1	N3	H6	116.982
O2	C1	N3	125.729	O2	C1	H5	123.445
N3	C1	H5	110.826	N3	C4	H7	108.058
N3	C4	H8	111.506	N3	C4	H9	111.506
C4	N3	H6	119.358	H7	C4	H8	108.349
H7	C4	H9	108.349	H8	C4	H9	108.969

	hartrees
Energy at 0K	-207.209358
Energy at 298.15K	-207.215615
HF Energy	-206.795539
Nuclear repulsion energy	119.862270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3440	31.52
2	A	3188	3043	1.56
3	A	3144	3001	36.37
4	A	3083	2943	35.66
5	A	3007	2870	120.59
6	A	1700	1622	138.00
7	A	1621	1547	16.26
8	A	1611	1538	6.93
9	A	1545	1475	94.24
10	A	1496	1428	41.60
11	A	1456	1390	5.29
12	A	1204	1150	131.44
13	A	1195	1140	12.91
14	A	1193	1139	2.07
15	A	1062	1014	1.01
16	A	943	901	12.81
17	A	789	753	0.03
18	A	541	516	98.50
19	A	317	303	81.80
20	A	313	299	13.99
21	A	138	131	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.452	-0.000
O2	1.408	-0.677	0.000
N3	-0.493	0.675	0.000
C4	-1.440	-0.462	-0.000
H5	1.436	1.394	-0.000
H6	-0.844	1.625	-0.000
H7	-2.072	-0.452	-0.894
H8	-0.820	-1.361	-0.000
H9	-2.072	-0.452	0.894

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2524	1.3773	2.4802	1.1012	2.0737	3.2013	2.4763	3.2012
O2	1.2524		2.3330	2.8562	2.0711	3.2205	3.6003	2.3314	3.6000
N3	1.3773	2.3330		1.4793	2.0590	1.0128	2.1359	2.0624	2.1359
C4	2.4802	2.8562	1.4793		3.4228	2.1702	1.0947	1.0922	1.0947
H5	1.1012	2.0711	2.0590	3.4228		2.2919	4.0639	3.5615	4.0639
H6	2.0737	3.2205	1.0128	2.1702	2.2919		2.5732	2.9865	2.5734
H7	3.2013	3.6003	2.1359	1.0947	4.0639	2.5732		1.7864	1.7873
H8	2.4763	2.3314	2.0624	1.0922	3.5615	2.9865	1.7864		1.7865
H9	3.2012	3.6000	2.1359	1.0947	4.0639	2.5734	1.7873	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.469	C1	N3	H6	119.587
O2	C1	N3	124.976	O2	C1	H5	123.152
N3	C1	H5	111.873	N3	C4	H7	111.281
N3	C4	H8	105.665	N3	C4	H9	111.279
C4	N3	H6	119.945	H7	C4	H8	109.546
H7	C4	H9	109.440	H8	C4	H9	109.553

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

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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