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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	-208.632703
Energy at 298.15K	-208.638635
HF Energy	-207.977168
Nuclear repulsion energy	119.099459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3474	32.73
2	A'	3189	2999	17.15
3	A'	3084	2900	54.97
4	A'	3014	2834	83.91
5	A'	1898	1785	514.57
6	A'	1559	1466	32.02
7	A'	1519	1428	14.97
8	A'	1483	1395	6.38
9	A'	1422	1337	9.23
10	A'	1329	1250	134.17
11	A'	1200	1129	22.44
12	A'	1031	970	44.85
13	A'	627	590	14.12
14	A'	348	327	8.05
15	A"	3153	2965	32.60
16	A"	1491	1402	4.88
17	A"	1164	1095	0.93
18	A"	1073	1009	0.11
19	A"	591	556	119.68
20	A"	198	186	1.14
21	A"	31	29	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	-0.758	0.000
O2	1.406	-1.226	0.000
N3	0.000	0.574	0.000
C4	-1.339	1.124	0.000
H5	-0.634	-1.383	0.000
H6	0.797	1.200	0.000
H7	-2.061	0.293	0.000
H8	-1.530	1.739	0.895
H9	-1.530	1.739	-0.895

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2096	1.3634	2.4887	1.1160	2.0216	2.5759	3.2167	3.2167
O2	1.2096		2.2841	3.6129	2.0461	2.5007	3.7853	4.2672	4.2672
N3	1.3634	2.2841		1.4471	2.0571	1.0127	2.0804	2.1208	2.1208
C4	2.4887	3.6129	1.4471		2.6033	2.1369	1.1008	1.1029	1.1029
H5	1.1160	2.0461	2.0571	2.6033		2.9521	2.2010	3.3683	3.3683
H6	2.0216	2.5007	1.0127	2.1369	2.9521		2.9983	2.5507	2.5507
H7	2.5759	3.7853	2.0804	1.1008	2.2010	2.9983		1.7814	1.7814
H8	3.2167	4.2672	2.1208	1.1029	3.3683	2.5507	1.7814		1.7907
H9	3.2167	4.2672	2.1208	1.1029	3.3683	2.5507	1.7814	1.7907

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

using model chemistry: MP3=FULL/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	124.605	C1	N3	H6	115.819
O2	C1	N3	125.071	O2	C1	H5	123.181
N3	C1	H5	111.748	N3	C4	H7	108.718
N3	C4	H8	111.838	N3	C4	H9	111.838
C4	N3	H6	119.576	H7	C4	H8	107.876
H7	C4	H9	107.876	H8	C4	H9	108.544

	hartrees
Energy at 0K	-208.634694
Energy at 298.15K	-208.640629
HF Energy	-207.978918
Nuclear repulsion energy	121.260186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3506	36.97
2	A	3227	3034	1.07
3	A	3161	2972	33.27
4	A	3091	2906	45.14
5	A	3033	2852	116.08
6	A	1884	1771	375.56
7	A	1594	1499	129.91
8	A	1511	1420	29.56
9	A	1509	1419	6.04
10	A	1460	1373	16.19
11	A	1448	1362	2.94
12	A	1256	1181	86.22
13	A	1175	1104	14.17
14	A	1168	1098	1.16
15	A	1055	992	0.50
16	A	999	939	25.07
17	A	782	735	1.55
18	A	515	484	32.28
19	A	309	291	13.09
20	A	212	200	82.74
21	A	42	40	3.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.433	0.004
O2	1.366	-0.674	-0.000
N3	-0.470	0.663	-0.023
C4	-1.418	-0.440	0.006
H5	1.469	1.368	0.023
H6	-0.799	1.613	0.065
H7	-2.425	-0.053	-0.209
H8	-1.146	-1.183	-0.759
H9	-1.426	-0.947	0.986

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2146	1.3575	2.4464	1.1119	2.0430	3.3343	2.6917	2.8508
O2	1.2146		2.2720	2.7939	2.0451	3.1506	3.8469	2.6726	2.9734
N3	1.3575	2.2720		1.4549	2.0636	1.0091	2.0897	2.0994	2.1268
C4	2.4464	2.7939	1.4549		3.4064	2.1456	1.0996	1.1006	1.1034
H5	1.1119	2.0451	2.0636	3.4064		2.2816	4.1510	3.7355	3.8295
H6	2.0430	3.1506	1.0091	2.1456	2.2816		2.3438	2.9358	2.7920
H7	3.3343	3.8469	2.0897	1.0996	4.1510	2.3438		1.7933	1.7954
H8	2.6917	2.6726	2.0994	1.1006	3.7355	2.9358	1.7933		1.7833
H9	2.8508	2.9734	2.1268	1.1034	3.8295	2.7920	1.7954	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.848	C1	N3	H6	118.630
O2	C1	N3	124.005	O2	C1	H5	122.992
N3	C1	H5	113.001	N3	C4	H7	108.988
N3	C4	H8	109.696	N3	C4	H9	111.735
C4	N3	H6	120.000	H7	C4	H8	109.194
H7	C4	H9	109.173	H8	C4	H9	108.019

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

using model chemistry: MP3=FULL/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)