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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	-208.704654
Energy at 298.15K	-208.710539
HF Energy	-207.989541
Nuclear repulsion energy	118.137313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3602	3467
2	A'	3121	3004
3	A'	3025	2912
4	A'	2975	2863
5	A'	1747	1682
6	A'	1517	1460
7	A'	1469	1414
8	A'	1447	1393
9	A'	1375	1323
10	A'	1294	1245
11	A'	1159	1116
12	A'	1001	964
13	A'	600	578
14	A'	339	326
15	A"	3093	2977
16	A"	1467	1412
17	A"	1140	1097
18	A"	1016	977
19	A"	576	554
20	A"	188	181
21	A"	45	43

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.761	0.000
O2	1.420	-1.237	0.000
N3	0.000	0.579	0.000
C4	-1.351	1.134	0.000
H5	-0.633	-1.393	0.000
H6	0.802	1.203	0.000
H7	-2.072	0.298	0.000
H8	-1.533	1.749	0.900
H9	-1.533	1.749	-0.900

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2302	1.3700	2.5038	1.1153	2.0306	2.5846	3.2273	3.2273
O2	1.2302		2.3055	3.6471	2.0588	2.5174	3.8145	4.2949	4.2949
N3	1.3700	2.3055		1.4607	2.0712	1.0162	2.0909	2.1278	2.1278
C4	2.5038	3.6471	1.4607		2.6268	2.1544	1.1034	1.1047	1.1047
H5	1.1153	2.0588	2.0712	2.6268		2.9663	2.2205	3.3897	3.3897
H6	2.0306	2.5174	1.0162	2.1544	2.9663		3.0131	2.5612	2.5612
H7	2.5846	3.8145	2.0909	1.1034	2.2205	3.0131		1.7899	1.7899
H8	3.2273	4.2949	2.1278	1.1047	3.3897	2.5612	1.7899		1.7990
H9	3.2273	4.2949	2.1278	1.1047	3.3897	2.5612	1.7899	1.7990

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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	124.353	C1	N3	H6	115.842
O2	C1	N3	124.830	O2	C1	H5	122.677
N3	C1	H5	112.492	N3	C4	H7	108.463
N3	C4	H8	111.324	N3	C4	H9	111.324
C4	N3	H6	119.805	H7	C4	H8	108.308
H7	C4	H9	108.308	H8	C4	H9	109.019

	hartrees
Energy at 0K	-208.707029
Energy at 298.15K	-208.712758
HF Energy	-207.991493
Nuclear repulsion energy	120.574359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3640	3504
2	A	3143	3025
3	A	3110	2993
4	A	3034	2920
5	A	2993	2880
6	A	1732	1667
7	A	1534	1477
8	A	1488	1432
9	A	1463	1408
10	A	1432	1378
11	A	1393	1340
12	A	1224	1178
13	A	1154	1110
14	A	1142	1099
15	A	1004	966
16	A	963	927
17	A	755	727
18	A	463	446
19	A	268	258
20	A	189	182
21	A	19	18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.870	0.441	0.006
O2	-1.385	-0.678	-0.000
N3	0.479	0.666	-0.028
C4	1.431	-0.448	0.007
H5	-1.466	1.382	0.024
H6	0.809	1.618	0.076
H7	1.152	-1.192	-0.758
H8	2.438	-0.059	-0.211
H9	1.433	-0.947	0.993

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2317	1.3685	2.4671	1.1136	2.0514	2.7087	3.3533	2.8646
O2	1.2317		2.2981	2.8256	2.0613	3.1762	2.6970	3.8792	3.0002
N3	1.3685	2.2981		1.4653	2.0734	1.0129	2.1056	2.0967	2.1333
C4	2.4671	2.8256	1.4653		3.4265	2.1586	1.1023	1.1017	1.1052
H5	1.1136	2.0613	2.0734	3.4265		2.2873	3.7531	4.1682	3.8424
H6	2.0514	3.1762	1.0129	2.1586	2.2873		2.9504	2.3556	2.7940
H7	2.7087	2.6970	2.1056	1.1023	3.7531	2.9504		1.7995	1.7899
H8	3.3533	3.8792	2.0967	1.1017	4.1682	2.3556	1.7995		1.8023
H9	2.8646	3.0002	2.1333	1.1052	3.8424	2.7940	1.7899	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.021	C1	N3	H6	118.187
O2	C1	N3	124.133	O2	C1	H5	122.951
N3	C1	H5	112.910	N3	C4	H7	109.371
N3	C4	H8	108.705	N3	C4	H9	111.415
C4	N3	H6	120.048	H7	C4	H8	109.465
H7	C4	H9	108.357	H8	C4	H9	109.507

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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