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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	-207.762830
Energy at 298.15K	-207.768991
HF Energy	-207.619298
Nuclear repulsion energy	117.894520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3390	20.83
2	A'	3147	2996	17.21
3	A'	3065	2918	42.86
4	A'	2970	2827	96.65
5	A'	1739	1656	280.76
6	A'	1610	1533	13.69
7	A'	1521	1448	8.47
8	A'	1485	1414	1.27
9	A'	1459	1389	18.08
10	A'	1307	1244	82.47
11	A'	1156	1100	62.14
12	A'	1013	964	44.80
13	A'	606	577	14.46
14	A'	348	332	6.61
15	A"	3117	2967	35.55
16	A"	1575	1499	6.96
17	A"	1178	1121	1.11
18	A"	1086	1034	0.21
19	A"	688	655	177.26
20	A"	216	205	1.65
21	A"	125	119	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	-0.753	0.000
O2	1.433	-1.243	0.000
N3	0.000	0.587	0.000
C4	-1.366	1.124	0.000
H5	-0.631	-1.354	0.000
H6	0.786	1.229	0.000
H7	-2.062	0.282	0.000
H8	-1.559	1.730	0.890
H9	-1.559	1.730	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2404	1.3715	2.5047	1.1023	2.0426	2.5729	3.2229	3.2229
O2	1.2404		2.3240	3.6650	2.0663	2.5554	3.8133	4.3104	4.3104
N3	1.3715	2.3240		1.4674	2.0409	1.0152	2.0849	2.1280	2.1280
C4	2.5047	3.6650	1.4674		2.5845	2.1544	1.0927	1.0940	1.0940
H5	1.1023	2.0663	2.0409	2.5845		2.9464	2.1741	3.3415	3.3415
H6	2.0426	2.5554	1.0152	2.1544	2.9464		3.0019	2.5576	2.5576
H7	2.5729	3.8133	2.0849	1.0927	2.1741	3.0019		1.7727	1.7727
H8	3.2229	4.3104	2.1280	1.0940	3.3415	2.5576	1.7727		1.7796
H9	3.2229	4.3104	2.1280	1.0940	3.3415	2.5576	1.7727	1.7796

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

using model chemistry: B2PLYP=FULL/3-21G

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	123.801	C1	N3	H6	116.912
O2	C1	N3	125.616	O2	C1	H5	123.672
N3	C1	H5	110.711	N3	C4	H7	108.161
N3	C4	H8	111.534	N3	C4	H9	111.534
C4	N3	H6	119.287	H7	C4	H8	108.327
H7	C4	H9	108.327	H8	C4	H9	108.852

	hartrees
Energy at 0K	-207.765602
Energy at 298.15K	-207.771913
HF Energy	-207.621850
Nuclear repulsion energy	120.418974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3419	24.29
2	A	3179	3026	0.90
3	A	3130	2980	36.18
4	A	3074	2926	37.45
5	A	2999	2855	119.17
6	A	1711	1629	152.64
7	A	1604	1527	24.87
8	A	1596	1519	9.02
9	A	1534	1460	90.10
10	A	1483	1412	37.87
11	A	1439	1370	8.24
12	A	1205	1148	94.11
13	A	1189	1132	40.34
14	A	1181	1124	1.54
15	A	1063	1012	1.51
16	A	946	901	11.55
17	A	788	750	0.00
18	A	566	539	103.33
19	A	337	321	69.14
20	A	313	298	15.37
21	A	149	142	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.449	0.001
O2	1.386	-0.680	0.001
N3	-0.483	0.676	-0.013
C4	-1.420	-0.458	0.003
H5	1.439	1.389	0.012
H6	-0.835	1.623	0.049
H7	-2.422	-0.097	-0.230
H8	-1.118	-1.193	-0.746
H9	-1.437	-0.958	0.976

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2430	1.3670	2.4585	1.1013	2.0665	3.3401	2.6807	2.8686
O2	1.2430		2.3085	2.8144	2.0695	3.1994	3.8589	2.6625	2.9989
N3	1.3670	2.3085		1.4709	2.0499	1.0126	2.0986	2.1052	2.1350
C4	2.4585	2.8144	1.4709		3.4034	2.1623	1.0902	1.0918	1.0946
H5	1.1013	2.0695	2.0499	3.4034		2.2858	4.1438	3.7117	3.8350
H6	2.0665	3.1994	1.0126	2.1623	2.2858		2.3571	2.9398	2.8083
H7	3.3401	3.8589	2.0986	1.0902	4.1438	2.3571		1.7797	1.7801
H8	2.6807	2.6625	2.1052	1.0918	3.7117	2.9398	1.7797		1.7668
H9	2.8686	2.9989	2.1350	1.0946	3.8350	2.8083	1.7801	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.020	C1	N3	H6	119.816
O2	C1	N3	124.305	O2	C1	H5	123.850
N3	C1	H5	111.845	N3	C4	H7	109.151
N3	C4	H8	109.581	N3	C4	H9	111.819
C4	N3	H6	119.939	H7	C4	H8	109.303
H7	C4	H9	109.132	H8	C4	H9	107.817

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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