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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	-208.838008
Energy at 298.15K	-208.844041
HF Energy	-208.040913
Nuclear repulsion energy	119.617450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3453	34.27
2	A'	3147	2962	16.34
3	A'	3058	2878	49.24
4	A'	3001	2825	68.20
5	A'	1835	1727	497.05
6	A'	1560	1468	17.55
7	A'	1514	1425	10.67
8	A'	1490	1402	8.01
9	A'	1423	1340	11.80
10	A'	1327	1249	132.15
11	A'	1191	1121	29.88
12	A'	1029	969	42.84
13	A'	623	586	12.87
14	A'	349	328	8.09
15	A"	3117	2934	25.97
16	A"	1508	1420	4.85
17	A"	1172	1103	0.86
18	A"	1071	1008	0.95
19	A"	600	565	115.21
20	A"	196	185	0.69
21	A"	80	75	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.751	0.000
O2	1.405	-1.219	0.000
N3	0.000	0.573	0.000
C4	-1.340	1.115	0.000
H5	-0.619	-1.375	0.000
H6	0.789	1.195	0.000
H7	-2.049	0.290	0.000
H8	-1.527	1.722	0.886
H9	-1.527	1.722	-0.886

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2099	1.3551	2.4767	1.1015	2.0093	2.5594	3.1931	3.1931
O2	1.2099		2.2774	3.6029	2.0290	2.4920	3.7691	4.2461	4.2461
N3	1.3551	2.2774		1.4451	2.0439	1.0050	2.0688	2.1063	2.1063
C4	2.4767	3.6029	1.4451		2.5923	2.1304	1.0886	1.0902	1.0902
H5	1.1015	2.0290	2.0439	2.5923		2.9304	2.1949	3.3464	3.3464
H6	2.0093	2.4920	1.0050	2.1304	2.9304		2.9795	2.5354	2.5354
H7	2.5594	3.7691	2.0688	1.0886	2.1949	2.9795		1.7630	1.7630
H8	3.1931	4.2461	2.1063	1.0902	3.3464	2.5354	1.7630		1.7728
H9	3.1931	4.2461	2.1063	1.0902	3.3464	2.5354	1.7630	1.7728

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

using model chemistry: CCSD/cc-pVTZ

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	124.344	C1	N3	H6	115.929
O2	C1	N3	125.112	O2	C1	H5	122.691
N3	C1	H5	112.197	N3	C4	H7	108.658
N3	C4	H8	111.595	N3	C4	H9	111.595
C4	N3	H6	119.727	H7	C4	H8	108.032
H7	C4	H9	108.032	H8	C4	H9	108.803

	hartrees
Energy at 0K	-208.839859
Energy at 298.15K	-208.845781
HF Energy	-208.042328
Nuclear repulsion energy	121.761638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3487	35.75
2	A	3182	2995	0.92
3	A	3124	2940	27.01
4	A	3064	2884	41.27
5	A	3015	2838	94.42
6	A	1823	1715	349.79
7	A	1588	1494	114.65
8	A	1525	1436	5.77
9	A	1520	1431	33.54
10	A	1463	1377	19.90
11	A	1447	1361	4.24
12	A	1249	1175	88.93
13	A	1179	1110	14.29
14	A	1175	1106	1.43
15	A	1056	994	0.02
16	A	981	924	22.31
17	A	779	733	1.27
18	A	524	494	34.74
19	A	303	285	13.38
20	A	238	224	80.17
21	A	16	15	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.434	0.003
O2	1.366	-0.671	0.000
N3	-0.469	0.659	-0.022
C4	-1.417	-0.440	0.005
H5	1.456	1.356	0.021
H6	-0.793	1.602	0.062
H7	-2.410	-0.053	-0.206
H8	-1.148	-1.172	-0.752
H9	-1.423	-0.939	0.974

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2143	1.3504	2.4409	1.0975	2.0269	3.3151	2.6815	2.8367
O2	1.2143		2.2666	2.7928	2.0295	3.1358	3.8325	2.6718	2.9662
N3	1.3504	2.2666		1.4514	2.0481	1.0011	2.0758	2.0850	2.1104
C4	2.4409	2.7928	1.4514		3.3884	2.1364	1.0869	1.0873	1.0899
H5	1.0975	2.0295	2.0481	3.3884		2.2626	4.1215	3.7112	3.8030
H6	2.0269	3.1358	1.0011	2.1364	2.2626		2.3298	2.9133	2.7724
H7	3.3151	3.8325	2.0758	1.0869	4.1215	2.3298		1.7736	1.7758
H8	2.6815	2.6718	2.0850	1.0873	3.7112	2.9133	1.7736		1.7637
H9	2.8367	2.9662	2.1104	1.0899	3.8030	2.7724	1.7758	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.150	C1	N3	H6	118.318
O2	C1	N3	124.116	O2	C1	H5	122.706
N3	C1	H5	113.177	N3	C4	H7	108.880
N3	C4	H8	109.587	N3	C4	H9	111.493
C4	N3	H6	120.054	H7	C4	H8	109.320
H7	C4	H9	109.326	H8	C4	H9	108.208

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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