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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	-208.243533
Energy at 298.15K	-208.249694
HF Energy	-207.861758
Nuclear repulsion energy	118.167190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3477	30.43
2	A'	3189	2982	24.57
3	A'	3107	2906	64.09
4	A'	3098	2897	43.57
5	A'	1794	1678	458.87
6	A'	1617	1512	13.65
7	A'	1560	1459	8.03
8	A'	1553	1453	2.28
9	A'	1480	1384	16.17
10	A'	1379	1289	151.28
11	A'	1213	1134	42.52
12	A'	1055	987	48.21
13	A'	623	583	17.69
14	A'	360	336	9.33
15	A"	3166	2961	36.64
16	A"	1575	1473	6.84
17	A"	1211	1132	3.76
18	A"	1080	1010	0.01
19	A"	700	655	229.64
20	A"	209	195	0.18
21	A"	105	98	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	-0.760	0.000
O2	1.421	-1.244	0.000
N3	0.000	0.576	0.000
C4	-1.349	1.141	0.000
H5	-0.617	-1.395	0.000
H6	0.791	1.199	0.000
H7	-2.075	0.323	0.000
H8	-1.524	1.753	0.891
H9	-1.524	1.753	-0.891

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2414	1.3643	2.5024	1.0977	2.0252	2.5905	3.2176	3.2176
O2	1.2414		2.3092	3.6557	2.0441	2.5236	3.8316	4.2950	4.2950
N3	1.3643	2.3092		1.4626	2.0648	1.0073	2.0901	2.1213	2.1213
C4	2.5024	3.6557	1.4626		2.6394	2.1405	1.0937	1.0944	1.0944
H5	1.0977	2.0441	2.0648	2.6394		2.9516	2.2531	3.3942	3.3942
H6	2.0252	2.5236	1.0073	2.1405	2.9516		2.9967	2.5410	2.5410
H7	2.5905	3.8316	2.0901	1.0937	2.2531	2.9967		1.7720	1.7720
H8	3.2176	4.2950	2.1213	1.0944	3.3942	2.5410	1.7720		1.7816
H9	3.2176	4.2950	2.1213	1.0944	3.3942	2.5410	1.7720	1.7816

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

using model chemistry: CID/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	124.521	C1	N3	H6	116.485
O2	C1	N3	124.736	O2	C1	H5	121.704
N3	C1	H5	113.561	N3	C4	H7	108.846
N3	C4	H8	111.304	N3	C4	H9	111.304
C4	N3	H6	118.993	H7	C4	H8	108.158
H7	C4	H9	108.158	H8	C4	H9	108.967

	hartrees
Energy at 0K	-208.245477
Energy at 298.15K	-208.251568
HF Energy	-207.863780
Nuclear repulsion energy	120.595943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3515	41.02
2	A	3213	3005	15.31
3	A	3184	2978	28.38
4	A	3116	2914	10.36
5	A	3110	2908	107.95
6	A	1774	1659	271.50
7	A	1628	1522	156.65
8	A	1602	1498	22.29
9	A	1573	1471	15.07
10	A	1543	1443	20.77
11	A	1473	1378	21.20
12	A	1300	1216	78.10
13	A	1236	1156	0.23
14	A	1218	1139	4.84
15	A	1065	996	3.51
16	A	992	928	15.41
17	A	796	744	7.27
18	A	529	495	121.69
19	A	351	328	86.28
20	A	289	270	13.59
21	A	33	31	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.449	0.001
O2	1.393	-0.677	0.001
N3	-0.478	0.663	-0.003
C4	-1.434	-0.449	0.001
H5	1.466	1.367	-0.002
H6	-0.822	1.606	0.026
H7	-2.422	-0.064	-0.258
H8	-1.132	-1.195	-0.738
H9	-1.481	-0.934	0.981

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2432	1.3616	2.4689	1.0968	2.0470	3.3379	2.6908	2.8950
O2	1.2432		2.3023	2.8361	2.0454	3.1815	3.8727	2.6816	3.0471
N3	1.3616	2.3023		1.4665	2.0678	1.0038	2.0910	2.1025	2.1276
C4	2.4689	2.8361	1.4665		3.4215	2.1447	1.0916	1.0921	1.0947
H5	1.0968	2.0454	2.0678	3.4215		2.3007	4.1511	3.7224	3.8658
H6	2.0470	3.1815	1.0038	2.1447	2.3007		2.3307	2.9201	2.7930
H7	3.3379	3.8727	2.0910	1.0916	4.1511	2.3307		1.7810	1.7827
H8	2.6908	2.6816	2.1025	1.0921	3.7224	2.9201	1.7810		1.7728
H9	2.8950	3.0471	2.1276	1.0947	3.8658	2.7930	1.7827	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.571	C1	N3	H6	119.075
O2	C1	N3	124.160	O2	C1	H5	121.753
N3	C1	H5	114.087	N3	C4	H7	108.765
N3	C4	H8	109.656	N3	C4	H9	111.522
C4	N3	H6	119.313	H7	C4	H8	109.286
H7	C4	H9	109.253	H8	C4	H9	108.331

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

using model chemistry: CID/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)