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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	-209.013942
Energy at 298.15K	-209.019956
HF Energy	-208.797790
Nuclear repulsion energy	118.894375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3468	33.70
2	A'	3177	3021	15.85
3	A'	3078	2927	56.26
4	A'	3017	2869	76.42
5	A'	1777	1690	530.82
6	A'	1557	1481	16.59
7	A'	1497	1424	8.11
8	A'	1493	1420	6.37
9	A'	1412	1343	14.27
10	A'	1319	1254	112.21
11	A'	1177	1120	34.78
12	A'	1022	972	40.57
13	A'	610	580	13.62
14	A'	345	328	7.88
15	A"	3145	2991	23.77
16	A"	1512	1438	6.71
17	A"	1165	1108	0.79
18	A"	1035	984	2.57
19	A"	607	577	131.72
20	A"	197	187	0.73
21	A"	88	84	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	-0.759	0.000
O2	1.406	-1.239	0.000
N3	0.000	0.572	0.000
C4	-1.336	1.139	0.000
H5	-0.631	-1.384	0.000
H6	0.802	1.187	0.000
H7	-2.061	0.325	0.000
H8	-1.508	1.749	0.889
H9	-1.508	1.749	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2259	1.3595	2.4916	1.1029	2.0150	2.5781	3.2049	3.2049
O2	1.2259		2.2926	3.6297	2.0422	2.4998	3.8036	4.2675	4.2675
N3	1.3595	2.2926		1.4514	2.0546	1.0108	2.0756	2.1096	2.1096
C4	2.4916	3.6297	1.4514		2.6194	2.1386	1.0899	1.0917	1.0917
H5	1.1029	2.0422	2.0546	2.6194		2.9428	2.2283	3.3726	3.3726
H6	2.0150	2.4998	1.0108	2.1386	2.9428		2.9898	2.5382	2.5382
H7	2.5781	3.8036	2.0756	1.0899	2.2283	2.9898		1.7675	1.7675
H8	3.2049	4.2675	2.1096	1.0917	3.3726	2.5382	1.7675		1.7775
H9	3.2049	4.2675	2.1096	1.0917	3.3726	2.5382	1.7675	1.7775

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

using model chemistry: B2PLYP=FULL/6-31+G**

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	124.817	C1	N3	H6	115.671
O2	C1	N3	124.858	O2	C1	H5	122.452
N3	C1	H5	112.691	N3	C4	H7	108.683
N3	C4	H8	111.311	N3	C4	H9	111.311
C4	N3	H6	119.511	H7	C4	H8	108.222
H7	C4	H9	108.222	H8	C4	H9	108.994

	hartrees
Energy at 0K	-209.015680
Energy at 298.15K	-209.021576
HF Energy	-208.799454
Nuclear repulsion energy	121.233686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3502	34.12
2	A	3200	3044	8.89
3	A	3165	3010	19.18
4	A	3087	2936	35.92
5	A	3027	2879	105.09
6	A	1767	1680	360.99
7	A	1566	1489	105.93
8	A	1530	1455	25.85
9	A	1509	1435	22.35
10	A	1475	1403	15.87
11	A	1429	1359	7.48
12	A	1245	1184	56.47
13	A	1182	1124	0.87
14	A	1167	1110	5.84
15	A	1023	973	0.21
16	A	972	924	15.55
17	A	769	732	4.51
18	A	495	471	32.71
19	A	277	263	12.31
20	A	248	236	93.75
21	A	38	36	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.440	0.004
O2	1.384	-0.672	0.000
N3	-0.476	0.658	-0.020
C4	-1.427	-0.444	0.005
H5	1.454	1.370	0.017
H6	-0.806	1.606	0.058
H7	-2.422	-0.055	-0.206
H8	-1.158	-1.177	-0.755
H9	-1.432	-0.944	0.976

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2278	1.3578	2.4566	1.1011	2.0375	3.3298	2.6977	2.8517
O2	1.2278		2.2864	2.8206	2.0438	3.1607	3.8609	2.6989	2.9921
N3	1.3578	2.2864		1.4564	2.0571	1.0075	2.0809	2.0904	2.1144
C4	2.4566	2.8206	1.4564		3.4049	2.1437	1.0883	1.0890	1.0918
H5	1.1011	2.0438	2.0571	3.4049		2.2719	4.1353	3.7285	3.8208
H6	2.0375	3.1607	1.0075	2.1437	2.2719		2.3331	2.9208	2.7817
H7	3.3298	3.8609	2.0809	1.0883	4.1353	2.3331		1.7768	1.7794
H8	2.6977	2.6989	2.0904	1.0890	3.7285	2.9208	1.7768		1.7673
H9	2.8517	2.9921	2.1144	1.0918	3.8208	2.7817	1.7794	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.562	C1	N3	H6	118.205
O2	C1	N3	124.248	O2	C1	H5	122.602
N3	C1	H5	113.147	N3	C4	H7	108.855
N3	C4	H8	109.572	N3	C4	H9	111.346
C4	N3	H6	119.822	H7	C4	H8	109.374
H7	C4	H9	109.406	H8	C4	H9	108.265

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

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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