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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	-208.742510
Energy at 298.15K	-208.748520
HF Energy	-207.983408
Nuclear repulsion energy	119.427338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3494	36.22
2	A'	3175	3008	13.64
3	A'	3079	2917	43.71
4	A'	3007	2848	67.88
5	A'	1843	1746	436.86
6	A'	1565	1483	15.06
7	A'	1514	1434	12.31
8	A'	1503	1424	10.78
9	A'	1431	1356	13.64
10	A'	1327	1257	113.57
11	A'	1194	1131	27.77
12	A'	1030	976	44.14
13	A'	620	587	13.75
14	A'	348	330	7.96
15	A"	3142	2976	24.45
16	A"	1517	1437	4.61
17	A"	1176	1114	0.59
18	A"	1078	1021	0.06
19	A"	603	572	117.09
20	A"	195	185	0.97
21	A"	74	70	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.755	0.000
O2	1.403	-1.226	0.000
N3	0.000	0.572	0.000
C4	-1.336	1.125	0.000
H5	-0.628	-1.375	0.000
H6	0.794	1.191	0.000
H7	-2.055	0.304	0.000
H8	-1.519	1.736	0.888
H9	-1.519	1.736	-0.888

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2108	1.3578	2.4834	1.1052	2.0110	2.5704	3.2024	3.2024
O2	1.2108		2.2802	3.6089	2.0359	2.4920	3.7810	4.2539	4.2539
N3	1.3578	2.2802		1.4456	2.0459	1.0069	2.0726	2.1097	2.1097
C4	2.4834	3.6089	1.4456		2.5983	2.1311	1.0916	1.0934	1.0934
H5	1.1052	2.0359	2.0459	2.5983		2.9338	2.2037	3.3557	3.3557
H6	2.0110	2.4920	1.0069	2.1311	2.9338		2.9843	2.5373	2.5373
H7	2.5704	3.7810	2.0726	1.0916	2.2037	2.9843		1.7681	1.7681
H8	3.2024	4.2539	2.1097	1.0934	3.3557	2.5373	1.7681		1.7763
H9	3.2024	4.2539	2.1097	1.0934	3.3557	2.5373	1.7681	1.7763

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

using model chemistry: QCISD/6-31G(2df,p)

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	124.684	C1	N3	H6	115.720
O2	C1	N3	125.079	O2	C1	H5	122.995
N3	C1	H5	111.926	N3	C4	H7	108.747
N3	C4	H8	111.631	N3	C4	H9	111.631
C4	N3	H6	119.597	H7	C4	H8	108.037
H7	C4	H9	108.037	H8	C4	H9	108.630

	hartrees
Energy at 0K	-208.744642
Energy at 298.15K	-208.750630
HF Energy	-207.984915
Nuclear repulsion energy	121.637892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3527	36.76
2	A	3209	3040	0.59
3	A	3150	2984	24.84
4	A	3086	2924	37.90
5	A	3021	2862	90.70
6	A	1828	1732	301.98
7	A	1587	1504	96.16
8	A	1533	1452	5.51
9	A	1527	1447	44.87
10	A	1471	1394	19.00
11	A	1453	1377	3.25
12	A	1250	1185	84.31
13	A	1181	1119	15.84
14	A	1179	1117	0.89
15	A	1060	1004	0.63
16	A	985	933	20.21
17	A	778	737	0.82
18	A	528	500	36.16
19	A	306	290	13.46
20	A	237	225	80.13
21	A	52	49	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.435	0.004
O2	1.365	-0.672	-0.000
N3	-0.471	0.662	-0.022
C4	-1.414	-0.442	0.005
H5	1.455	1.363	0.021
H6	-0.801	1.605	0.061
H7	-2.412	-0.060	-0.208
H8	-1.139	-1.176	-0.753
H9	-1.419	-0.942	0.977

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2158	1.3522	2.4394	1.1015	2.0344	3.3185	2.6780	2.8370
O2	1.2158		2.2692	2.7888	2.0371	3.1434	3.8324	2.6630	2.9632
N3	1.3522	2.2692		1.4523	2.0498	1.0030	2.0799	2.0875	2.1144
C4	2.4394	2.7888	1.4523		3.3898	2.1378	1.0899	1.0905	1.0931
H5	1.1015	2.0371	2.0498	3.3898		2.2693	4.1273	3.7113	3.8065
H6	2.0344	3.1434	1.0030	2.1378	2.2693		2.3328	2.9172	2.7769
H7	3.3185	3.8324	2.0799	1.0899	4.1273	2.3328		1.7787	1.7801
H8	2.6780	2.6630	2.0875	1.0905	3.7113	2.9172	1.7787		1.7684
H9	2.8370	2.9632	2.1144	1.0931	3.8065	2.7769	1.7801	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.827	C1	N3	H6	118.737
O2	C1	N3	124.086	O2	C1	H5	122.993
N3	C1	H5	112.920	N3	C4	H7	108.964
N3	C4	H8	109.534	N3	C4	H9	111.559
C4	N3	H6	119.961	H7	C4	H8	109.325
H7	C4	H9	109.264	H8	C4	H9	108.166

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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