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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	-208.846694
Energy at 298.15K	-208.852839
HF Energy	-208.701441
Nuclear repulsion energy	117.794964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3629	22.46
2	A'	3161	3161	20.13
3	A'	3065	3065	51.21
4	A'	3037	3037	79.38
5	A'	1722	1722	342.77
6	A'	1585	1585	15.10
7	A'	1522	1522	8.19
8	A'	1492	1492	3.17
9	A'	1435	1435	24.23
10	A'	1338	1338	90.25
11	A'	1178	1178	41.52
12	A'	1027	1027	42.02
13	A'	604	604	15.41
14	A'	348	348	8.27
15	A"	3132	3132	34.96
16	A"	1549	1549	8.24
17	A"	1183	1183	1.70
18	A"	1043	1043	0.73
19	A"	700	700	195.46
20	A"	212	212	0.43
21	A"	121	121	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	-0.762	0.000
O2	1.423	-1.256	0.000
N3	0.000	0.579	0.000
C4	-1.346	1.149	0.000
H5	-0.634	-1.384	0.000
H6	0.798	1.200	0.000
H7	-2.073	0.333	0.000
H8	-1.521	1.762	0.890
H9	-1.521	1.762	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2508	1.3690	2.5060	1.1002	2.0313	2.5901	3.2227	3.2227
O2	1.2508		2.3223	3.6683	2.0609	2.5346	3.8404	4.3092	4.3092
N3	1.3690	2.3223		1.4622	2.0626	1.0116	2.0878	2.1225	2.1225
C4	2.5060	3.6683	1.4622		2.6315	2.1454	1.0933	1.0946	1.0946
H5	1.1002	2.0609	2.0626	2.6315		2.9544	2.2402	3.3875	3.3875
H6	2.0313	2.5346	1.0116	2.1454	2.9544		2.9999	2.5471	2.5471
H7	2.5901	3.8404	2.0878	1.0933	2.2402	2.9999		1.7720	1.7720
H8	3.2227	4.3092	2.1225	1.0946	3.3875	2.5471	1.7720		1.7805
H9	3.2227	4.3092	2.1225	1.0946	3.3875	2.5471	1.7720	1.7805

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

using model chemistry: B2PLYP=FULL/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	124.503	C1	N3	H6	116.339
O2	C1	N3	124.804	O2	C1	H5	122.343
N3	C1	H5	112.853	N3	C4	H7	108.712
N3	C4	H8	111.416	N3	C4	H9	111.416
C4	N3	H6	119.158	H7	C4	H8	108.177
H7	C4	H9	108.177	H8	C4	H9	108.835

	hartrees
Energy at 0K	-208.848542
Energy at 298.15K	-208.854727
HF Energy	-208.703240
Nuclear repulsion energy	120.062204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3658	23.03
2	A	3194	3194	1.41
3	A	3139	3139	36.51
4	A	3073	3073	31.74
5	A	3053	3053	114.00
6	A	1700	1700	203.37
7	A	1595	1595	66.80
8	A	1567	1567	11.04
9	A	1547	1547	63.23
10	A	1495	1495	31.26
11	A	1432	1432	21.52
12	A	1244	1244	71.60
13	A	1191	1191	34.63
14	A	1189	1189	2.40
15	A	1026	1026	1.51
16	A	962	962	13.18
17	A	773	773	0.47
18	A	592	592	124.16
19	A	345	345	62.85
20	A	305	305	14.46
21	A	73	73	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.451	0.000
O2	1.406	-0.677	0.001
N3	-0.485	0.664	-0.012
C4	-1.438	-0.452	0.003
H5	1.451	1.384	0.008
H6	-0.828	1.610	0.049
H7	-2.437	-0.075	-0.219
H8	-1.157	-1.188	-0.754
H9	-1.453	-0.957	0.974

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2496	1.3689	2.4751	1.1010	2.0542	3.3526	2.7113	2.8831
O2	1.2496		2.3180	2.8521	2.0611	3.1972	3.8958	2.7201	3.0325
N3	1.3689	2.3180		1.4671	2.0662	1.0084	2.0970	2.1049	2.1302
C4	2.4751	2.8521	1.4671		3.4229	2.1510	1.0911	1.0923	1.0952
H5	1.1010	2.0611	2.0662	3.4229		2.2910	4.1591	3.7414	3.8534
H6	2.0542	3.1972	1.0084	2.1510	2.2910		2.3451	2.9298	2.7996
H7	3.3526	3.8958	2.0970	1.0911	4.1591	2.3451		1.7789	1.7811
H8	2.7113	2.7201	2.1049	1.0923	3.7414	2.9298	1.7789		1.7684
H9	2.8831	3.0325	2.1302	1.0952	3.8534	2.7996	1.7811	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.512	C1	N3	H6	118.768
O2	C1	N3	124.493	O2	C1	H5	122.400
N3	C1	H5	113.107	N3	C4	H7	109.228
N3	C4	H8	109.794	N3	C4	H9	111.659
C4	N3	H6	119.507	H7	C4	H8	109.121
H7	C4	H9	109.107	H8	C4	H9	107.890

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

using model chemistry: B2PLYP=FULL/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)