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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	-209.034334
Energy at 298.15K
HF Energy	-208.811722
Nuclear repulsion energy	118.732690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3478	30.42
2	A'	3154	3035	14.34
3	A'	3054	2939	54.82
4	A'	2985	2872	73.15
5	A'	1755	1689	512.65
6	A'	1526	1468	16.67
7	A'	1476	1420	3.68
8	A'	1455	1401	5.96
9	A'	1384	1332	12.94
10	A'	1304	1255	112.06
11	A'	1167	1123	27.64
12	A'	1011	973	38.86
13	A'	607	584	12.94
14	A'	342	329	7.80
15	A"	3120	3003	23.53
16	A"	1474	1418	5.91
17	A"	1149	1105	0.54
18	A"	1027	988	3.05
19	A"	610	587	110.89
20	A"	200	192	0.32
21	A"	91	87	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.759	0.000
O2	1.409	-1.237	0.000
N3	0.000	0.573	0.000
C4	-1.339	1.136	0.000
H5	-0.634	-1.388	0.000
H6	0.802	1.191	0.000
H7	-2.065	0.315	0.000
H8	-1.514	1.750	0.894
H9	-1.514	1.750	-0.894

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2248	1.3619	2.4935	1.1100	2.0186	2.5800	3.2126	3.2126
O2	1.2248		2.2939	3.6307	2.0483	2.5025	3.8045	4.2742	4.2742
N3	1.3619	2.2939		1.4523	2.0609	1.0125	2.0807	2.1161	2.1161
C4	2.4935	3.6307	1.4523		2.6207	2.1417	1.0963	1.0983	1.0983
H5	1.1100	2.0483	2.0609	2.6207		2.9516	2.2240	3.3796	3.3796
H6	2.0186	2.5025	1.0125	2.1417	2.9516		2.9978	2.5454	2.5454
H7	2.5800	3.8045	2.0807	1.0963	2.2240	2.9978		1.7780	1.7780
H8	3.2126	4.2742	2.1161	1.0983	3.3796	2.5454	1.7780		1.7870
H9	3.2126	4.2742	2.1161	1.0983	3.3796	2.5454	1.7780	1.7870

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	124.728	C1	N3	H6	115.677
O2	C1	N3	124.868	O2	C1	H5	122.564
N3	C1	H5	112.568	N3	C4	H7	108.654
N3	C4	H8	111.368	N3	C4	H9	111.368
C4	N3	H6	119.595	H7	C4	H8	108.230
H7	C4	H9	108.230	H8	C4	H9	108.889

	hartrees
Energy at 0K	-209.036298
Energy at 298.15K
HF Energy	-208.813526
Nuclear repulsion energy	120.986335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3514	28.96
2	A	3180	3060	4.39
3	A	3139	3021	21.05
4	A	3060	2945	39.32
5	A	3000	2887	97.39
6	A	1744	1678	347.76
7	A	1553	1495	111.02
8	A	1495	1439	7.40
9	A	1477	1421	18.33
10	A	1436	1382	15.22
11	A	1406	1353	6.93
12	A	1231	1184	61.41
13	A	1164	1120	0.92
14	A	1147	1104	9.29
15	A	1015	977	0.45
16	A	965	929	17.61
17	A	763	734	3.67
18	A	513	493	32.92
19	A	283	272	12.10
20	A	259	249	74.50
21	A	16	16	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.440	0.003
O2	1.382	-0.675	0.000
N3	-0.474	0.659	-0.020
C4	-1.429	-0.443	0.005
H5	1.462	1.374	0.018
H6	-0.801	1.610	0.059
H7	-2.429	-0.050	-0.207
H8	-1.159	-1.180	-0.760
H9	-1.434	-0.947	0.981

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2278	1.3594	2.4600	1.1077	2.0387	3.3388	2.7033	2.8587
O2	1.2278		2.2859	2.8206	2.0504	3.1610	3.8675	2.6995	2.9939
N3	1.3594	2.2859		1.4582	2.0646	1.0091	2.0877	2.0971	2.1212
C4	2.4600	2.8206	1.4582		3.4148	2.1480	1.0950	1.0959	1.0986
H5	1.1077	2.0504	2.0646	3.4148		2.2759	4.1495	3.7410	3.8339
H6	2.0387	3.1610	1.0091	2.1480	2.2759		2.3403	2.9300	2.7909
H7	3.3388	3.8675	2.0877	1.0950	4.1495	2.3403		1.7882	1.7904
H8	2.7033	2.6995	2.0971	1.0959	3.7410	2.9300	1.7882		1.7778
H9	2.8587	2.9939	2.1212	1.0986	3.8339	2.7909	1.7904	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.597	C1	N3	H6	118.056
O2	C1	N3	124.071	O2	C1	H5	122.706
N3	C1	H5	113.223	N3	C4	H7	108.866
N3	C4	H8	109.567	N3	C4	H9	111.347
C4	N3	H6	119.945	H7	C4	H8	109.411
H7	C4	H9	109.410	H8	C4	H9	108.217

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

using model chemistry: B2PLYP=FULLultrafine/aug-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)