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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	-209.034332
Energy at 298.15K	-209.040353
HF Energy	-208.811721
Nuclear repulsion energy	118.732988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3476	30.39
2	A'	3154	3034	14.30
3	A'	3055	2938	54.85
4	A'	2986	2871	73.20
5	A'	1756	1688	512.74
6	A'	1525	1467	16.69
7	A'	1476	1420	3.58
8	A'	1455	1400	6.05
9	A'	1384	1331	12.73
10	A'	1304	1254	112.27
11	A'	1167	1122	27.64
12	A'	1011	972	38.91
13	A'	607	584	12.93
14	A'	342	329	7.80
15	A"	3121	3001	23.53
16	A"	1474	1418	5.91
17	A"	1148	1105	0.55
18	A"	1028	988	3.08
19	A"	611	588	110.94
20	A"	199	192	0.32
21	A"	88	85	0.73

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	-1.515	1.750	0.894
H9	-1.515	1.750	-0.894

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2248	1.3619	2.4934	1.1100	2.0187	2.5800	3.2126	3.2126
O2	1.2248		2.2939	3.6307	2.0483	2.5026	3.8044	4.2743	4.2743
N3	1.3619	2.2939		1.4523	2.0609	1.0125	2.0807	2.1161	2.1161
C4	2.4934	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	2.2239	3.3796	3.3796
H6	2.0187	2.5026	1.0125	2.1417	2.9516		2.9978	2.5454	2.5454
H7	2.5800	3.8044	2.0807	1.0963	2.2239	2.9978		1.7780	1.7780
H8	3.2126	4.2743	2.1161	1.0983	3.3796	2.5454	1.7780		1.7870
H9	3.2126	4.2743	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=FULL/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	115.676
O2	C1	N3	124.873	O2	C1	H5	122.558
N3	C1	H5	112.568	N3	C4	H7	108.651
N3	C4	H8	111.369	N3	C4	H9	111.369
C4	N3	H6	119.596	H7	C4	H8	108.231
H7	C4	H9	108.231	H8	C4	H9	108.888

	hartrees
Energy at 0K	-209.036299
Energy at 298.15K	-209.042206
HF Energy	-208.813524
Nuclear repulsion energy	120.981008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3512	28.91
2	A	3181	3059	4.09
3	A	3139	3019	21.23
4	A	3061	2944	39.62
5	A	3001	2886	97.38
6	A	1744	1677	348.09
7	A	1554	1494	110.40
8	A	1495	1438	7.60
9	A	1477	1421	18.47
10	A	1436	1381	15.36
11	A	1406	1352	7.01
12	A	1231	1184	61.98
13	A	1164	1120	1.08
14	A	1147	1103	9.51
15	A	1015	977	0.45
16	A	965	928	17.73
17	A	763	734	3.54
18	A	515	496	33.65
19	A	283	272	12.14
20	A	260	250	73.91
21	A	23	22	0.64

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	-1.158	-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	2.7032	2.8587
O2	1.2278		2.2859	2.8206	2.0504	3.1610	3.8675	2.6993	2.9939
N3	1.3594	2.2859		1.4582	2.0646	1.0091	2.0877	2.0970	2.1212
C4	2.4600	2.8206	1.4582		3.4147	2.1480	1.0950	1.0959	1.0986
H5	1.1077	2.0504	2.0646	3.4147		2.2760	4.1496	3.7408	3.8339
H6	2.0387	3.1610	1.0091	2.1480	2.2760		2.3404	2.9299	2.7909
H7	3.3388	3.8675	2.0877	1.0950	4.1496	2.3404		1.7882	1.7904
H8	2.7032	2.6993	2.0970	1.0959	3.7408	2.9299	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	121.596	C1	N3	H6	118.057
O2	C1	N3	124.071	O2	C1	H5	122.704
N3	C1	H5	113.224	N3	C4	H7	108.868
N3	C4	H8	109.562	N3	C4	H9	111.347
C4	N3	H6	119.947	H7	C4	H8	109.413
H7	C4	H9	109.409	H8	C4	H9	108.219

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

using model chemistry: B2PLYP=FULL/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)