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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	-208.745348
Energy at 298.15K	-208.751442
HF Energy	-207.983443
Nuclear repulsion energy	119.677432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3463	43.12
2	A'	3221	3027	8.85
3	A'	3108	2921	41.12
4	A'	3008	2827	73.87
5	A'	1840	1730	409.79
6	A'	1573	1479	13.99
7	A'	1503	1413	6.65
8	A'	1498	1408	18.91
9	A'	1429	1343	17.70
10	A'	1329	1249	90.18
11	A'	1200	1128	22.82
12	A'	1034	972	45.56
13	A'	620	583	13.30
14	A'	347	326	7.35
15	A"	3185	2994	18.35
16	A"	1531	1439	5.58
17	A"	1182	1111	0.28
18	A"	1075	1010	0.48
19	A"	627	590	112.70
20	A"	211	198	1.13
21	A"	100	94	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.751	0.000
O2	1.397	-1.231	0.000
N3	0.000	0.572	0.000
C4	-1.328	1.124	0.000
H5	-0.637	-1.361	0.000
H6	0.796	1.190	0.000
H7	-2.046	0.307	0.000
H8	-1.512	1.733	0.885
H9	-1.512	1.733	-0.885

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2123	1.3537	2.4727	1.1045	2.0073	2.5581	3.1903	3.1903
O2	1.2123		2.2811	3.6016	2.0382	2.4940	3.7702	4.2460	4.2460
N3	1.3537	2.2811		1.4380	2.0362	1.0072	2.0627	2.1014	2.1014
C4	2.4727	3.6016	1.4380		2.5800	2.1248	1.0879	1.0900	1.0900
H5	1.1045	2.0382	2.0362	2.5800		2.9261	2.1832	3.3354	3.3354
H6	2.0073	2.4940	1.0072	2.1248	2.9261		2.9755	2.5306	2.5306
H7	2.5581	3.7702	2.0627	1.0879	2.1832	2.9755		1.7617	1.7617
H8	3.1903	4.2460	2.1014	1.0900	3.3354	2.5306	1.7617		1.7707
H9	3.1903	4.2460	2.1014	1.0900	3.3354	2.5306	1.7617	1.7707

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	124.659	C1	N3	H6	115.700
O2	C1	N3	125.397	O2	C1	H5	123.155
N3	C1	H5	111.448	N3	C4	H7	108.705
N3	C4	H8	111.715	N3	C4	H9	111.715
C4	N3	H6	119.641	H7	C4	H8	107.968
H7	C4	H9	107.968	H8	C4	H9	108.632

	hartrees
Energy at 0K	-208.747220
Energy at 298.15K	-208.753082
HF Energy	-207.984898
Nuclear repulsion energy	122.188767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3511	49.77
2	A	3237	3043	5.32
3	A	3204	3011	12.22
4	A	3118	2931	25.70
5	A	3025	2843	94.19
6	A	1820	1711	272.68
7	A	1575	1480	67.97
8	A	1538	1446	35.13
9	A	1523	1432	35.07
10	A	1480	1391	14.20
11	A	1441	1355	2.23
12	A	1265	1189	44.49
13	A	1187	1116	4.74
14	A	1183	1112	0.76
15	A	1058	994	0.23
16	A	1001	941	15.11
17	A	781	734	5.17
18	A	493	463	20.32
19	A	276	260	10.84
20	A	232	218	82.67
21	A	20	19	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.857	0.435	0.003
O2	1.370	-0.667	0.000
N3	-0.475	0.658	-0.013
C4	-1.408	-0.444	0.003
H5	1.436	1.373	0.009
H6	-0.811	1.601	0.045
H7	-2.394	-0.083	-0.277
H8	-1.087	-1.199	-0.710
H9	-1.466	-0.911	0.986

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2151	1.3507	2.4295	1.1028	2.0356	3.3042	2.6378	2.8591
O2	1.2151		2.2713	2.7870	2.0411	3.1465	3.8194	2.6125	3.0124
N3	1.3507	2.2713		1.4436	2.0407	1.0029	2.0741	2.0759	2.1074
C4	2.4295	2.7870	1.4436		3.3749	2.1305	1.0869	1.0875	1.0904
H5	1.1028	2.0411	2.0407	3.3749		2.2587	4.1077	3.6743	3.8203
H6	2.0356	3.1465	1.0029	2.1305	2.2587		2.3337	2.9134	2.7614
H7	3.3042	3.8194	2.0741	1.0869	4.1077	2.3337		1.7728	1.7732
H8	2.6378	2.6125	2.0759	1.0875	3.6743	2.9134	1.7728		1.7622
H9	2.8591	3.0124	2.1074	1.0904	3.8203	2.7614	1.7732	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.749	C1	N3	H6	119.002
O2	C1	N3	124.471	O2	C1	H5	123.359
N3	C1	H5	112.167	N3	C4	H7	109.290
N3	C4	H8	109.400	N3	C4	H9	111.779
C4	N3	H6	120.039	H7	C4	H8	109.242
H7	C4	H9	109.062	H8	C4	H9	108.027

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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