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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	-208.705684
Energy at 298.15K	-208.711569
HF Energy	-207.989414
Nuclear repulsion energy	118.099892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3600	3521
2	A'	3120	3051
3	A'	3024	2957
4	A'	2972	2906
5	A'	1742	1704
6	A'	1516	1482
7	A'	1467	1435
8	A'	1446	1414
9	A'	1373	1342
10	A'	1292	1263
11	A'	1158	1132
12	A'	1000	978
13	A'	599	586
14	A'	339	331
15	A"	3092	3024
16	A"	1466	1434
17	A"	1140	1114
18	A"	1014	991
19	A"	575	563
20	A"	188	184
21	A"	46	45

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.761	0.000
O2	1.421	-1.238	0.000
N3	0.000	0.579	0.000
C4	-1.352	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		1.2309	1.3705	2.5045	1.1155	2.0310	2.5849	3.2279	3.2279
O2	1.2309		2.3065	3.6484	2.0598	2.5181	3.8155	4.2961	4.2961
N3	1.3705	2.3065		1.4610	2.0717	1.0163	2.0910	2.1280	2.1280
C4	2.5045	3.6484	1.4610		2.6273	2.1549	1.1035	1.1048	1.1048
H5	1.1155	2.0598	2.0717	2.6273		2.9668	2.2205	3.3901	3.3901
H6	2.0310	2.5181	1.0163	2.1549	2.9668		3.0134	2.5616	2.5616
H7	2.5849	3.8155	2.0910	1.1035	2.2205	3.0134		1.7901	1.7901
H8	3.2279	4.2961	2.1280	1.1048	3.3901	2.5616	1.7901		1.7992
H9	3.2279	4.2961	2.1280	1.1048	3.3901	2.5616	1.7901	1.7992

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

using model chemistry: QCISD(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	124.352	C1	N3	H6	115.833
O2	C1	N3	124.826	O2	C1	H5	122.695
N3	C1	H5	112.480	N3	C4	H7	108.446
N3	C4	H8	111.315	N3	C4	H9	111.315
C4	N3	H6	119.815	H7	C4	H8	108.320
H7	C4	H9	108.320	H8	C4	H9	109.029

	hartrees
Energy at 0K	-208.708050
Energy at 298.15K	-208.713789
HF Energy	-207.991368
Nuclear repulsion energy	120.538095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3637	3556
2	A	3142	3073
3	A	3110	3041
4	A	3033	2966
5	A	2990	2924
6	A	1728	1689
7	A	1533	1499
8	A	1488	1455
9	A	1463	1431
10	A	1431	1399
11	A	1390	1359
12	A	1222	1195
13	A	1152	1127
14	A	1141	1115
15	A	1001	979
16	A	961	940
17	A	754	737
18	A	465	454
19	A	269	263
20	A	192	188
21	A	22	21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.870	0.442	0.006
O2	-1.386	-0.678	-0.000
N3	0.480	0.666	-0.030
C4	1.431	-0.448	0.007
H5	-1.465	1.383	0.026
H6	0.809	1.617	0.080
H7	1.144	-1.197	-0.749
H8	2.437	-0.062	-0.222
H9	1.441	-0.939	0.997

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2324	1.3691	2.4677	1.1138	2.0516	2.7048	3.3534	2.8688
O2	1.2324		2.2993	2.8266	2.0623	3.1770	2.6896	3.8789	3.0090
N3	1.3691	2.2993		1.4655	2.0739	1.0131	2.1049	2.0971	2.1339
C4	2.4677	2.8266	1.4655		3.4270	2.1587	1.1022	1.1018	1.1053
H5	1.1138	2.0623	2.0739	3.4270		2.2873	3.7509	4.1687	3.8447
H6	2.0516	3.1770	1.0131	2.1587	2.2873		2.9534	2.3582	2.7888
H7	2.7048	2.6896	2.1049	1.1022	3.7509	2.9534		1.7997	1.7899
H8	3.3534	3.8789	2.0971	1.1018	4.1687	2.3582	1.7997		1.8028
H9	2.8688	3.0090	2.1339	1.1053	3.8447	2.7888	1.7899	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.011	C1	N3	H6	118.143
O2	C1	N3	124.137	O2	C1	H5	122.970
N3	C1	H5	112.887	N3	C4	H7	109.300
N3	C4	H8	108.713	N3	C4	H9	111.439
C4	N3	H6	120.021	H7	C4	H8	109.479
H7	C4	H9	108.353	H8	C4	H9	109.536

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

using model chemistry: QCISD(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)