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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	-208.568828
Energy at 298.15K	-208.574834
HF Energy	-207.956966
Nuclear repulsion energy	118.910597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3431	38.98
2	A'	3213	3027	14.03
3	A'	3105	2926	45.52
4	A'	3030	2854	84.20
5	A'	1833	1727	408.17
6	A'	1590	1498	13.25
7	A'	1522	1434	9.79
8	A'	1517	1430	17.51
9	A'	1440	1356	17.08
10	A'	1339	1261	95.23
11	A'	1202	1133	32.36
12	A'	1041	981	44.08
13	A'	618	582	14.59
14	A'	350	330	7.74
15	A"	3182	2999	25.83
16	A"	1547	1457	5.81
17	A"	1185	1117	0.61
18	A"	1052	991	0.54
19	A"	616	580	147.19
20	A"	198	187	2.16
21	A"	73	69	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	-0.760	0.000
O2	1.402	-1.244	0.000
N3	0.000	0.572	0.000
C4	-1.329	1.144	0.000
H5	-0.643	-1.377	0.000
H6	0.809	1.182	0.000
H7	-2.057	0.329	0.000
H8	-1.501	1.756	0.890
H9	-1.501	1.756	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2258	1.3602	2.4899	1.1061	2.0145	2.5741	3.2059	3.2059
O2	1.2258		2.2937	3.6274	2.0488	2.4972	3.7995	4.2679	4.2679
N3	1.3602	2.2937		1.4470	2.0524	1.0137	2.0708	2.1087	2.1087
C4	2.4899	3.6274	1.4470		2.6128	2.1389	1.0917	1.0936	1.0936
H5	1.1061	2.0488	2.0524	2.6128		2.9427	2.2165	3.3683	3.3683
H6	2.0145	2.4972	1.0137	2.1389	2.9427		2.9900	2.5413	2.5413
H7	2.5741	3.7995	2.0708	1.0917	2.2165	2.9900		1.7705	1.7705
H8	3.2059	4.2679	2.1087	1.0936	3.3683	2.5413	1.7705		1.7796
H9	3.2059	4.2679	2.1087	1.0936	3.3683	2.5413	1.7705	1.7796

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

using model chemistry: MP2=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	124.955	C1	N3	H6	115.346
O2	C1	N3	124.903	O2	C1	H5	122.866
N3	C1	H5	112.230	N3	C4	H7	108.504
N3	C4	H8	111.437	N3	C4	H9	111.437
C4	N3	H6	119.700	H7	C4	H8	108.228
H7	C4	H9	108.228	H8	C4	H9	108.902

	hartrees
Energy at 0K	-208.570887
Energy at 298.15K	-208.576862
HF Energy	-207.958582
Nuclear repulsion energy	121.186529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3460	38.72
2	A	3245	3057	0.69
3	A	3190	3006	26.28
4	A	3113	2933	38.40
5	A	3044	2868	109.54
6	A	1820	1715	284.16
7	A	1601	1509	74.41
8	A	1565	1474	7.75
9	A	1553	1463	63.47
10	A	1492	1405	20.34
11	A	1456	1372	4.41
12	A	1261	1188	75.04
13	A	1191	1122	1.54
14	A	1187	1119	20.15
15	A	1032	973	0.25
16	A	997	939	19.12
17	A	779	734	0.52
18	A	534	503	50.94
19	A	309	291	13.34
20	A	249	235	96.04
21	A	40	38	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.443	0.005
O2	1.374	-0.672	-0.000
N3	-0.479	0.662	-0.022
C4	-1.412	-0.450	0.005
H5	1.449	1.377	0.018
H6	-0.820	1.609	0.062
H7	-2.413	-0.074	-0.207
H8	-1.129	-1.177	-0.756
H9	-1.409	-0.950	0.978

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2285	1.3565	2.4403	1.1043	2.0453	3.3194	2.6749	2.8340
O2	1.2285		2.2840	2.7955	2.0503	3.1663	3.8401	2.6631	2.9634
N3	1.3565	2.2840		1.4511	2.0567	1.0105	2.0771	2.0841	2.1119
C4	2.4403	2.7955	1.4511		3.3940	2.1432	1.0900	1.0908	1.0936
H5	1.1043	2.0503	2.0567	3.3940		2.2809	4.1312	3.7100	3.8080
H6	2.0453	3.1663	1.0105	2.1432	2.2809		2.3331	2.9207	2.7813
H7	3.3194	3.8401	2.0771	1.0900	4.1312	2.3331		1.7804	1.7828
H8	2.6749	2.6631	2.0841	1.0908	3.7100	2.9207	1.7804		1.7711
H9	2.8340	2.9634	2.1119	1.0936	3.8080	2.7813	1.7828	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.686	C1	N3	H6	118.830
O2	C1	N3	124.076	O2	C1	H5	122.931
N3	C1	H5	112.989	N3	C4	H7	108.819
N3	C4	H8	109.331	N3	C4	H9	111.407
C4	N3	H6	120.009	H7	C4	H8	109.449
H7	C4	H9	109.460	H8	C4	H9	108.354

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

using model chemistry: MP2=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)