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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	-208.831484
Energy at 298.15K	-208.837528
HF Energy	-208.041191
Nuclear repulsion energy	119.753901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3437	36.37
2	A'	3156	2947	15.39
3	A'	3063	2860	48.56
4	A'	3006	2807	66.55
5	A'	1856	1733	523.78
6	A'	1565	1461	20.84
7	A'	1521	1421	12.49
8	A'	1494	1395	8.07
9	A'	1429	1334	11.55
10	A'	1332	1244	140.54
11	A'	1196	1117	29.00
12	A'	1034	965	44.72
13	A'	627	585	12.97
14	A'	351	328	8.06
15	A"	3126	2918	25.05
16	A"	1510	1410	5.04
17	A"	1175	1097	0.87
18	A"	1078	1006	0.84
19	A"	603	563	117.24
20	A"	197	184	0.69
21	A"	81	76	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	-0.750	0.000
O2	1.403	-1.217	0.000
N3	0.000	0.573	0.000
C4	-1.339	1.113	0.000
H5	-0.616	-1.376	0.000
H6	0.788	1.196	0.000
H7	-2.049	0.288	0.000
H8	-1.527	1.719	0.886
H9	-1.527	1.719	-0.886

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2069	1.3538	2.4748	1.1014	2.0080	2.5588	3.1913	3.1913
O2	1.2069		2.2738	3.5983	2.0256	2.4896	3.7656	4.2418	4.2418
N3	1.3538	2.2738		1.4441	2.0431	1.0043	2.0683	2.1054	2.1054
C4	2.4748	3.5983	1.4441		2.5915	2.1283	1.0882	1.0899	1.0899
H5	1.1014	2.0256	2.0431	2.5915		2.9294	2.1953	3.3454	3.3454
H6	2.0080	2.4896	1.0043	2.1283	2.9294		2.9779	2.5335	2.5335
H7	2.5588	3.7656	2.0683	1.0882	2.1953	2.9779		1.7620	1.7620
H8	3.1913	4.2418	2.1054	1.0899	3.3454	2.5335	1.7620		1.7721
H9	3.1913	4.2418	2.1054	1.0899	3.3454	2.5335	1.7620	1.7721

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

using model chemistry: CCD/cc-pVTZ

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	124.362	C1	N3	H6	115.970
O2	C1	N3	125.140	O2	C1	H5	122.618
N3	C1	H5	112.241	N3	C4	H7	108.716
N3	C4	H8	111.619	N3	C4	H9	111.619
C4	N3	H6	119.669	H7	C4	H8	107.989
H7	C4	H9	107.989	H8	C4	H9	108.778

	hartrees
Energy at 0K	-208.833313
Energy at 298.15K	-208.839275
HF Energy	-208.042710
Nuclear repulsion energy	122.005620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3721	3474	39.93
2	A	3182	2971	4.05
3	A	3140	2932	22.65
4	A	3067	2864	36.61
5	A	3020	2820	93.44
6	A	1845	1723	361.04
7	A	1586	1481	132.51
8	A	1532	1430	10.17
9	A	1516	1415	23.53
10	A	1471	1373	16.27
11	A	1452	1356	3.24
12	A	1260	1176	78.11
13	A	1187	1108	0.28
14	A	1174	1096	10.71
15	A	1065	995	0.37
16	A	989	923	20.55
17	A	786	734	4.97
18	A	504	471	31.46
19	A	292	273	12.05
20	A	236	220	87.92
21	A	49	46	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.427	0.005
O2	1.386	-0.662	-0.000
N3	-0.472	0.649	-0.024
C4	-1.432	-0.435	0.006
H5	1.442	1.362	0.021
H6	-0.790	1.594	0.071
H7	-2.331	-0.142	-0.531
H8	-0.989	-1.298	-0.483
H9	-1.700	-0.717	1.025

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2081	1.3533	2.4512	1.0999	2.0239	3.2885	2.5777	2.9864
O2	1.2081		2.2739	2.8266	2.0250	3.1345	3.7905	2.5055	3.2523
N3	1.3533	2.2739		1.4485	2.0425	1.0009	2.0835	2.0665	2.1158
C4	2.4512	2.8266	1.4485		3.3892	2.1287	1.0877	1.0860	1.0910
H5	1.0999	2.0250	2.0425	3.3892		2.2440	4.0992	3.6387	3.8992
H6	2.0239	3.1345	1.0009	2.1287	2.2440		2.3983	2.9510	2.6604
H7	3.2885	3.7905	2.0835	1.0877	4.0992	2.3983		1.7719	1.7747
H8	2.5777	2.5055	2.0665	1.0860	3.6387	2.9510	1.7719		1.7652
H9	2.9864	3.2523	2.1158	1.0910	3.8992	2.6604	1.7747	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	122.019	C1	N3	H6	117.785
O2	C1	N3	125.083	O2	C1	H5	122.593
N3	C1	H5	112.318	N3	C4	H7	109.657
N3	C4	H8	108.396	N3	C4	H9	112.085
C4	N3	H6	119.584	H7	C4	H8	109.206
H7	C4	H9	109.091	H8	C4	H9	108.355

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

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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