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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	-208.625441
Energy at 298.15K	-208.631414
HF Energy	-207.967900
Nuclear repulsion energy	119.010849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3497	32.08
2	A'	3203	3015	21.00
3	A'	3103	2921	52.96
4	A'	3043	2865	82.13
5	A'	1839	1732	434.80
6	A'	1588	1495	12.01
7	A'	1530	1440	21.56
8	A'	1521	1431	6.62
9	A'	1443	1359	12.79
10	A'	1335	1256	117.73
11	A'	1201	1130	33.37
12	A'	1038	977	41.66
13	A'	618	582	14.51
14	A'	350	329	8.58
15	A"	3172	2987	34.90
16	A"	1541	1450	3.68
17	A"	1183	1114	1.45
18	A"	1062	1000	0.01
19	A"	599	564	143.80
20	A"	192	181	1.54
21	A"	60	56	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.760	0.000
O2	1.405	-1.236	0.000
N3	0.000	0.572	0.000
C4	-1.335	1.137	0.000
H5	-0.633	-1.379	0.000
H6	0.801	1.184	0.000
H7	-2.057	0.322	0.000
H8	-1.510	1.747	0.887
H9	-1.510	1.747	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2224	1.3614	2.4913	1.1023	2.0126	2.5748	3.2060	3.2060
O2	1.2224		2.2905	3.6254	2.0430	2.4948	3.7968	4.2652	4.2652
N3	1.3614	2.2905		1.4496	2.0513	1.0074	2.0723	2.1094	2.1094
C4	2.4913	3.6254	1.4496		2.6124	2.1361	1.0893	1.0911	1.0911
H5	1.1023	2.0430	2.0513	2.6124		2.9364	2.2183	3.3662	3.3662
H6	2.0126	2.4948	1.0074	2.1361	2.9364		2.9849	2.5388	2.5388
H7	2.5748	3.7968	2.0723	1.0893	2.2183	2.9849		1.7661	1.7661
H8	3.2060	4.2652	2.1094	1.0911	3.3662	2.5388	1.7661		1.7749
H9	3.2060	4.2652	2.1094	1.0911	3.3662	2.5388	1.7661	1.7749

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

using model chemistry: QCISD/6-31G**

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	124.783	C1	N3	H6	115.530
O2	C1	N3	124.783	O2	C1	H5	122.908
N3	C1	H5	112.309	N3	C4	H7	108.582
N3	C4	H8	111.465	N3	C4	H9	111.465
C4	N3	H6	119.687	H7	C4	H8	108.185
H7	C4	H9	108.185	H8	C4	H9	108.851

	hartrees
Energy at 0K	-208.627471
Energy at 298.15K	-208.633413
HF Energy	-207.969605
Nuclear repulsion energy	121.320244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3518	30.72
2	A	3240	3050	4.04
3	A	3183	2997	33.38
4	A	3109	2927	43.63
5	A	3056	2877	112.03
6	A	1825	1719	294.27
7	A	1602	1508	95.42
8	A	1561	1470	18.14
9	A	1551	1460	39.49
10	A	1493	1406	16.96
11	A	1461	1376	5.80
12	A	1261	1187	83.47
13	A	1194	1124	0.79
14	A	1183	1114	13.72
15	A	1046	985	1.62
16	A	994	936	17.38
17	A	779	734	3.40
18	A	513	483	44.75
19	A	305	287	13.27
20	A	241	227	98.65
21	A	32	30	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.436	0.007
O2	1.399	-0.664	-0.001
N3	-0.481	0.652	-0.027
C4	-1.436	-0.442	0.006
H5	1.435	1.376	0.025
H6	-0.810	1.597	0.070
H7	-2.275	-0.224	-0.653
H8	-0.925	-1.336	-0.341
H9	-1.812	-0.623	1.015

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2237	1.3614	2.4609	1.1011	2.0369	3.2737	2.5414	3.0490
O2	1.2237		2.2945	2.8432	2.0412	3.1612	3.7566	2.4428	3.3683
N3	1.3614	2.2945		1.4526	2.0490	1.0051	2.0923	2.0609	2.1179
C4	2.4609	2.8432	1.4526		3.3986	2.1338	1.0893	1.0863	1.0919
H5	1.1011	2.0412	2.0490	3.3986		2.2559	4.0970	3.6143	3.9402
H6	2.0369	3.1612	1.0051	2.1338	2.2559		2.4465	2.9635	2.6128
H7	3.2737	3.7566	2.0923	1.0893	4.0970	2.4465		1.7761	1.7769
H8	2.5414	2.4428	2.0609	1.0863	3.6143	2.9635	1.7761		1.7704
H9	3.0490	3.3683	2.1179	1.0919	3.9402	2.6128	1.7769	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.935	C1	N3	H6	118.006
O2	C1	N3	125.062	O2	C1	H5	122.730
N3	C1	H5	112.200	N3	C4	H7	109.972
N3	C4	H8	107.652	N3	C4	H9	111.895
C4	N3	H6	119.380	H7	C4	H8	109.444
H7	C4	H9	109.105	H8	C4	H9	108.729

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

using model chemistry: QCISD/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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