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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	-209.080299
Energy at 298.15K
HF Energy	-208.838538
Nuclear repulsion energy	119.187332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3633	25.95
2	A'	3144	3144	18.42
3	A'	3050	3050	54.49
4	A'	2956	2956	96.62
5	A'	1803	1803	444.96
6	A'	1549	1549	16.07
7	A'	1496	1496	8.12
8	A'	1482	1482	5.13
9	A'	1408	1408	11.64
10	A'	1308	1308	108.57
11	A'	1174	1174	32.97
12	A'	1018	1018	44.78
13	A'	613	613	13.67
14	A'	342	342	7.97
15	A"	3108	3108	32.83
16	A"	1501	1501	6.08
17	A"	1161	1161	0.55
18	A"	1050	1050	0.80
19	A"	621	621	121.89
20	A"	202	202	0.88
21	A"	86	86	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.759	0.000
O2	1.403	-1.233	0.000
N3	0.000	0.572	0.000
C4	-1.336	1.133	0.000
H5	-0.633	-1.375	0.000
H6	0.798	1.189	0.000
H7	-2.057	0.314	0.000
H8	-1.516	1.743	0.889
H9	-1.516	1.743	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2135	1.3613	2.4916	1.1064	2.0143	2.5765	3.2081	3.2081
O2	1.2135		2.2864	3.6192	2.0404	2.4969	3.7897	4.2618	4.2618
N3	1.3613	2.2864		1.4487	2.0478	1.0091	2.0726	2.1111	2.1111
C4	2.4916	3.6192	1.4487		2.6049	2.1351	1.0905	1.0926	1.0926
H5	1.1064	2.0404	2.0478	2.6049		2.9370	2.2096	3.3602	3.3602
H6	2.0143	2.4969	1.0091	2.1351	2.9370		2.9860	2.5399	2.5399
H7	2.5765	3.7897	2.0726	1.0905	2.2096	2.9860		1.7669	1.7669
H8	3.2081	4.2618	2.1111	1.0926	3.3602	2.5399	1.7669		1.7773
H9	3.2081	4.2618	2.1111	1.0926	3.3602	2.5399	1.7669	1.7773

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	124.889	C1	N3	H6	115.576
O2	C1	N3	125.152	O2	C1	H5	123.100
N3	C1	H5	111.748	N3	C4	H7	108.598
N3	C4	H8	111.574	N3	C4	H9	111.574
C4	N3	H6	119.535	H7	C4	H8	108.064
H7	C4	H9	108.064	H8	C4	H9	108.842

	hartrees
Energy at 0K	-209.082291
Energy at 298.15K
HF Energy	-208.840410
Nuclear repulsion energy	121.390771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3666	26.28
2	A	3177	3177	1.39
3	A	3116	3116	34.23
4	A	3057	3057	45.73
5	A	2972	2972	126.53
6	A	1789	1789	308.80
7	A	1569	1569	91.01
8	A	1520	1520	7.33
9	A	1510	1510	40.89
10	A	1455	1455	20.52
11	A	1429	1429	4.08
12	A	1225	1225	86.53
13	A	1170	1170	16.47
14	A	1164	1164	1.06
15	A	1028	1028	0.13
16	A	968	968	18.83
17	A	773	773	0.71
18	A	533	533	41.78
19	A	302	302	13.38
20	A	258	258	78.76
21	A	75	75	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.435	0.004
O2	1.374	-0.672	-0.000
N3	-0.472	0.660	-0.021
C4	-1.422	-0.442	0.005
H5	1.455	1.367	0.019
H6	-0.802	1.607	0.060
H7	-2.417	-0.058	-0.214
H8	-1.147	-1.179	-0.749
H9	-1.432	-0.939	0.978

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2190	1.3561	2.4493	1.1028	2.0379	3.3256	2.6870	2.8487
O2	1.2190		2.2770	2.8055	2.0405	3.1515	3.8464	2.6781	2.9840
N3	1.3561	2.2770		1.4551	2.0533	1.0058	2.0816	2.0899	2.1159
C4	2.4493	2.8055	1.4551		3.3985	2.1416	1.0889	1.0895	1.0925
H5	1.1028	2.0405	2.0533	3.3985		2.2699	4.1321	3.7204	3.8176
H6	2.0379	3.1515	1.0058	2.1416	2.2699		2.3352	2.9215	2.7792
H7	3.3256	3.8464	2.0816	1.0889	4.1321	2.3352		1.7770	1.7795
H8	2.6870	2.6781	2.0899	1.0895	3.7204	2.9215	1.7770		1.7662
H9	2.8487	2.9840	2.1159	1.0925	3.8176	2.7792	1.7795	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.173	C1	N3	H6	118.519
O2	C1	N3	124.227	O2	C1	H5	122.936
N3	C1	H5	112.835	N3	C4	H7	108.967
N3	C4	H8	109.599	N3	C4	H9	111.518
C4	N3	H6	119.867	H7	C4	H8	109.326
H7	C4	H9	109.321	H8	C4	H9	108.080

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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