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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	-208.640179
Energy at 298.15K	-208.646102
HF Energy	-207.974974
Nuclear repulsion energy	118.855664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3495	35.64
2	A'	3200	3025	19.53
3	A'	3102	2932	57.03
4	A'	3061	2894	68.19
5	A'	1796	1698	549.29
6	A'	1579	1493	14.45
7	A'	1522	1439	14.55
8	A'	1515	1432	4.29
9	A'	1433	1355	13.41
10	A'	1335	1262	135.51
11	A'	1195	1130	34.87
12	A'	1034	978	41.08
13	A'	615	581	13.06
14	A'	349	330	8.26
15	A"	3172	2999	25.80
16	A"	1530	1446	4.92
17	A"	1178	1113	1.79
18	A"	1047	990	1.64
19	A"	579	548	140.01
20	A"	185	175	1.04
21	A"	48	45	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.758	0.000
O2	1.410	-1.236	0.000
N3	0.000	0.574	0.000
C4	-1.341	1.135	0.000
H5	-0.625	-1.385	0.000
H6	0.798	1.191	0.000
H7	-2.060	0.316	0.000
H8	-1.513	1.743	0.889
H9	-1.513	1.743	-0.889

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2271	1.3604	2.4913	1.1007	2.0163	2.5743	3.2032	3.2032
O2	1.2271		2.2937	3.6308	2.0401	2.5020	3.8010	4.2672	4.2672
N3	1.3604	2.2937		1.4532	2.0561	1.0091	2.0759	2.1091	2.1091
C4	2.4913	3.6308	1.4532		2.6197	2.1397	1.0895	1.0909	1.0909
H5	1.1007	2.0401	2.0561	2.6197		2.9429	2.2261	3.3716	3.3716
H6	2.0163	2.5020	1.0091	2.1397	2.9429		2.9890	2.5377	2.5377
H7	2.5743	3.8010	2.0759	1.0895	2.2261	2.9890		1.7677	1.7677
H8	3.2032	4.2672	2.1091	1.0909	3.3716	2.5377	1.7677		1.7773
H9	3.2032	4.2672	2.1091	1.0909	3.3716	2.5377	1.7677	1.7773

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

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

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	124.574	C1	N3	H6	115.834
O2	C1	N3	124.774	O2	C1	H5	122.330
N3	C1	H5	112.896	N3	C4	H7	108.605
N3	C4	H8	111.196	N3	C4	H9	111.196
C4	N3	H6	119.592	H7	C4	H8	108.330
H7	C4	H9	108.330	H8	C4	H9	109.096

	hartrees
Energy at 0K	-208.642316
Energy at 298.15K	-208.648150
HF Energy	-207.976852
Nuclear repulsion energy	121.267161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3528	37.92
2	A	3220	3044	13.73
3	A	3191	3016	20.81
4	A	3112	2942	33.36
5	A	3071	2903	98.92
6	A	1783	1685	369.34
7	A	1585	1498	127.63
8	A	1553	1468	28.62
9	A	1527	1443	13.39
10	A	1499	1417	15.45
11	A	1445	1367	8.89
12	A	1266	1197	59.18
13	A	1195	1130	4.17
14	A	1180	1116	2.59
15	A	1036	979	0.09
16	A	988	934	17.05
17	A	773	731	6.32
18	A	468	442	22.47
19	A	275	260	11.57
20	A	187	177	108.18
21	A	56	53	9.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.441	0.005
O2	1.385	-0.672	-0.000
N3	-0.477	0.658	-0.022
C4	-1.426	-0.447	0.005
H5	1.452	1.370	0.019
H6	-0.809	1.605	0.061
H7	-2.420	-0.055	-0.202
H8	-1.158	-1.176	-0.757
H9	-1.428	-0.946	0.976

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2283	1.3591	2.4562	1.0996	2.0387	3.3274	2.6987	2.8487
O2	1.2283		2.2885	2.8202	2.0425	3.1619	3.8598	2.7010	2.9895
N3	1.3591	2.2885		1.4569	2.0568	1.0061	2.0771	2.0898	2.1147
C4	2.4562	2.8202	1.4569		3.4036	2.1429	1.0881	1.0884	1.0911
H5	1.0996	2.0425	2.0568	3.4036		2.2736	4.1316	3.7277	3.8167
H6	2.0387	3.1619	1.0061	2.1429	2.2736		2.3276	2.9190	2.7792
H7	3.3274	3.8598	2.0771	1.0881	4.1316	2.3276		1.7765	1.7794
H8	2.6987	2.7010	2.0898	1.0884	3.7277	2.9190	1.7765		1.7687
H9	2.8487	2.9895	2.1147	1.0911	3.8167	2.7792	1.7794	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.398	C1	N3	H6	118.311
O2	C1	N3	124.301	O2	C1	H5	122.563
N3	C1	H5	113.132	N3	C4	H7	108.539
N3	C4	H8	109.530	N3	C4	H9	111.375
C4	N3	H6	119.810	H7	C4	H8	109.414
H7	C4	H9	109.478	H8	C4	H9	108.484

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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