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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	-208.623383
Energy at 298.15K	-208.629285
HF Energy	-207.977011
Nuclear repulsion energy	119.024052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3691	3499	32.63
2	A'	3183	3017	17.39
3	A'	3078	2918	55.12
4	A'	3009	2853	84.06
5	A'	1895	1797	513.40
6	A'	1557	1476	31.90
7	A'	1516	1437	14.82
8	A'	1481	1404	6.43
9	A'	1420	1346	9.14
10	A'	1327	1258	135.32
11	A'	1198	1136	22.94
12	A'	1030	976	44.66
13	A'	626	594	14.07
14	A'	348	330	8.05
15	A"	3147	2983	32.97
16	A"	1488	1411	4.79
17	A"	1162	1102	0.94
18	A"	1071	1015	0.12
19	A"	588	557	119.50
20	A"	197	187	1.16
21	A"	19	18	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	-0.758	0.000
O2	1.407	-1.225	0.000
N3	0.000	0.575	0.000
C4	-1.341	1.123	0.000
H5	-0.634	-1.384	0.000
H6	0.797	1.201	0.000
H7	-2.062	0.291	0.000
H8	-1.532	1.739	0.896
H9	-1.532	1.739	-0.896

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2101	1.3643	2.4902	1.1170	2.0232	2.5769	3.2188	3.2188
O2	1.2101		2.2852	3.6148	2.0475	2.5022	3.7868	4.2697	4.2697
N3	1.3643	2.2852		1.4483	2.0587	1.0133	2.0820	2.1225	2.1225
C4	2.4902	3.6148	1.4483		2.6045	2.1386	1.1018	1.1039	1.1039
H5	1.1170	2.0475	2.0587	2.6045		2.9543	2.2011	3.3702	3.3702
H6	2.0232	2.5022	1.0133	2.1386	2.9543		3.0006	2.5527	2.5527
H7	2.5769	3.7868	2.0820	1.1018	2.2011	3.0006		1.7832	1.7832
H8	3.2188	4.2697	2.1225	1.1039	3.3702	2.5527	1.7832		1.7925
H9	3.2188	4.2697	2.1225	1.1039	3.3702	2.5527	1.7832	1.7925

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

using model chemistry: MP3/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	124.570	C1	N3	H6	115.837
O2	C1	N3	125.055	O2	C1	H5	123.201
N3	C1	H5	111.744	N3	C4	H7	108.697
N3	C4	H8	111.825	N3	C4	H9	111.825
C4	N3	H6	119.592	H7	C4	H8	107.891
H7	C4	H9	107.891	H8	C4	H9	108.561

	hartrees
Energy at 0K	-208.625368
Energy at 298.15K	-208.631286
HF Energy	-207.978764
Nuclear repulsion energy	121.184842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3531	36.77
2	A	3221	3053	1.11
3	A	3155	2990	33.67
4	A	3085	2925	45.28
5	A	3028	2870	116.56
6	A	1881	1783	374.79
7	A	1592	1509	130.05
8	A	1508	1430	29.39
9	A	1507	1428	6.07
10	A	1458	1382	15.97
11	A	1446	1371	3.14
12	A	1254	1189	87.48
13	A	1173	1112	13.85
14	A	1166	1106	1.21
15	A	1053	998	0.49
16	A	997	945	24.94
17	A	780	740	1.54
18	A	513	486	31.65
19	A	309	293	13.07
20	A	208	197	82.59
21	A	39	37	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.433	0.004
O2	1.367	-0.675	-0.000
N3	-0.471	0.664	-0.023
C4	-1.419	-0.441	0.006
H5	1.470	1.369	0.023
H6	-0.800	1.614	0.065
H7	-2.427	-0.053	-0.209
H8	-1.146	-1.184	-0.760
H9	-1.427	-0.948	0.987

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2152	1.3584	2.4482	1.1129	2.0444	3.3369	2.6938	2.8530
O2	1.2152		2.2733	2.7956	2.0465	3.1525	3.8496	2.6744	2.9754
N3	1.3584	2.2733		1.4561	2.0653	1.0098	2.0914	2.1012	2.1286
C4	2.4482	2.7956	1.4561		3.4091	2.1472	1.1006	1.1016	1.1045
H5	1.1129	2.0465	2.0653	3.4091		2.2834	4.1544	3.7385	3.8326
H6	2.0444	3.1525	1.0098	2.1472	2.2834		2.3456	2.9382	2.7943
H7	3.3369	3.8496	2.0914	1.1006	4.1544	2.3456		1.7951	1.7972
H8	2.6938	2.6744	2.1012	1.1016	3.7385	2.9382	1.7951		1.7851
H9	2.8530	2.9754	2.1286	1.1045	3.8326	2.7943	1.7972	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.843	C1	N3	H6	118.631
O2	C1	N3	123.998	O2	C1	H5	122.998
N3	C1	H5	113.003	N3	C4	H7	108.977
N3	C4	H8	109.693	N3	C4	H9	111.734
C4	N3	H6	120.003	H7	C4	H8	109.198
H7	C4	H9	109.176	H8	C4	H9	108.025

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

using model chemistry: MP3/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)