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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	-207.213678
Energy at 298.15K	-207.219792
HF Energy	-206.793213
Nuclear repulsion energy	117.364836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3386	25.26
2	A'	3157	2993	18.13
3	A'	3074	2914	39.79
4	A'	2981	2826	97.62
5	A'	1726	1637	250.43
6	A'	1626	1542	12.96
7	A'	1534	1455	11.52
8	A'	1489	1411	3.01
9	A'	1478	1401	15.29
10	A'	1307	1239	89.83
11	A'	1159	1099	74.25
12	A'	1016	963	44.88
13	A'	606	575	12.24
14	A'	348	330	5.95
15	A"	3132	2969	35.53
16	A"	1589	1507	5.28
17	A"	1191	1129	1.65
18	A"	1088	1031	0.41
19	A"	663	629	181.87
20	A"	210	199	2.34
21	A"	111	105	0.69

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	0.283	0.000
H8	-1.567	1.734	0.892
H9	-1.567	1.734	-0.892

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2486	1.3784	2.5150	1.1033	2.0499	2.5797	3.2334	3.2334
O2	1.2486		2.3386	3.6841	2.0723	2.5705	3.8283	4.3301	4.3301
N3	1.3784	2.3386		1.4739	2.0491	1.0159	2.0907	2.1345	2.1345
C4	2.5150	3.6841	1.4739		2.5953	2.1617	1.0946	1.0954	1.0954
H5	1.1033	2.0723	2.0491	2.5953		2.9546	2.1820	3.3523	3.3523
H6	2.0499	2.5705	1.0159	2.1617	2.9546		3.0087	2.5657	2.5657
H7	2.5797	3.8283	2.0907	1.0946	2.1820	3.0087		1.7755	1.7755
H8	3.2334	4.3301	2.1345	1.0954	3.3523	2.5657	1.7755		1.7831
H9	3.2334	4.3301	2.1345	1.0954	3.3523	2.5657	1.7755	1.7831

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

using model chemistry: MP2=FULL/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	123.668	C1	N3	H6	116.971
O2	C1	N3	125.728	O2	C1	H5	123.436
N3	C1	H5	110.837	N3	C4	H7	108.066
N3	C4	H8	111.512	N3	C4	H9	111.512
C4	N3	H6	119.361	H7	C4	H8	108.342
H7	C4	H9	108.342	H8	C4	H9	108.962

	hartrees
Energy at 0K	-207.216312
Energy at 298.15K	-207.222562
HF Energy	-206.795583
Nuclear repulsion energy	119.879346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3418	31.59
2	A	3189	3023	1.54
3	A	3145	2981	36.26
4	A	3084	2923	35.61
5	A	3008	2852	120.40
6	A	1700	1612	138.09
7	A	1621	1537	16.28
8	A	1611	1528	6.96
9	A	1545	1465	94.20
10	A	1497	1419	41.75
11	A	1457	1381	5.27
12	A	1205	1142	131.46
13	A	1195	1133	12.60
14	A	1193	1131	2.07
15	A	1062	1007	1.02
16	A	944	895	12.94
17	A	789	748	0.03
18	A	541	513	98.96
19	A	318	302	81.32
20	A	313	297	13.99
21	A	138	130	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.452	0.001
O2	1.397	-0.681	0.001
N3	-0.488	0.678	-0.014
C4	-1.427	-0.461	0.003
H5	1.442	1.393	0.012
H6	-0.840	1.625	0.054
H7	-2.432	-0.096	-0.222
H8	-1.133	-1.194	-0.753
H9	-1.441	-0.968	0.975

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2503	1.3738	2.4695	1.1033	2.0721	3.3517	2.6977	2.8795
O2	1.2503		2.3237	2.8334	2.0747	3.2132	3.8800	2.6898	3.0144
N3	1.3738	2.3237		1.4766	2.0580	1.0130	2.1029	2.1133	2.1441
C4	2.4695	2.8334	1.4766		3.4163	2.1682	1.0921	1.0937	1.0963
H5	1.1033	2.0747	2.0580	3.4163		2.2934	4.1567	3.7295	3.8489
H6	2.0721	3.2132	1.0130	2.1682	2.2934		2.3613	2.9472	2.8173
H7	3.3517	3.8800	2.1029	1.0921	4.1567	2.3613		1.7815	1.7823
H8	2.6977	2.6898	2.1133	1.0937	3.7295	2.9472	1.7815		1.7697
H9	2.8795	3.0144	2.1441	1.0963	3.8489	2.8173	1.7823	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.033	C1	N3	H6	119.725
O2	C1	N3	124.568	O2	C1	H5	123.525
N3	C1	H5	111.907	N3	C4	H7	108.983
N3	C4	H8	109.718	N3	C4	H9	112.040
C4	N3	H6	119.971	H7	C4	H8	109.180
H7	C4	H9	109.057	H8	C4	H9	107.819

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

using model chemistry: MP2=FULL/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)