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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	-208.772661
Energy at 298.15K	-208.778629
HF Energy	-208.016556
Nuclear repulsion energy	119.600089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3717	31.72
2	A'	3178	3178	19.40
3	A'	3084	3084	51.18
4	A'	3019	3019	79.67
5	A'	1891	1891	531.29
6	A'	1572	1572	26.01
7	A'	1535	1535	14.81
8	A'	1504	1504	5.23
9	A'	1437	1437	10.87
10	A'	1332	1332	139.11
11	A'	1205	1205	27.03
12	A'	1038	1038	47.46
13	A'	629	629	14.23
14	A'	349	349	8.42
15	A"	3147	3147	31.97
16	A"	1511	1511	5.19
17	A"	1178	1178	1.33
18	A"	1082	1082	0.18
19	A"	595	595	130.12
20	A"	200	200	0.99
21	A"	41	41	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	-0.754	0.000
O2	1.403	-1.218	0.000
N3	0.000	0.573	0.000
C4	-1.340	1.117	0.000
H5	-0.620	-1.378	0.000
H6	0.789	1.196	0.000
H7	-2.052	0.289	0.000
H8	-1.528	1.724	0.890
H9	-1.528	1.724	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2034	1.3588	2.4832	1.1057	2.0123	2.5660	3.2013	3.2013
O2	1.2034		2.2748	3.6021	2.0296	2.4906	3.7692	4.2470	4.2470
N3	1.3588	2.2748		1.4463	2.0471	1.0055	2.0716	2.1100	2.1100
C4	2.4832	3.6021	1.4463		2.5968	2.1306	1.0921	1.0938	1.0938
H5	1.1057	2.0296	2.0471	2.5968		2.9346	2.1973	3.3527	3.3527
H6	2.0123	2.4906	1.0055	2.1306	2.9346		2.9824	2.5375	2.5375
H7	2.5660	3.7692	2.0716	1.0921	2.1973	2.9824		1.7687	1.7687
H8	3.2013	4.2470	2.1100	1.0938	3.3527	2.5375	1.7687		1.7801
H9	3.2013	4.2470	2.1100	1.0938	3.3527	2.5375	1.7687	1.7801

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

using model chemistry: MP3=FULL/6-311G**

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	124.533	C1	N3	H6	115.865
O2	C1	N3	125.097	O2	C1	H5	122.980
N3	C1	H5	111.923	N3	C4	H7	108.586
N3	C4	H8	111.581	N3	C4	H9	111.581
C4	N3	H6	119.603	H7	C4	H8	108.020
H7	C4	H9	108.020	H8	C4	H9	108.925

	hartrees
Energy at 0K	-208.774618
Energy at 298.15K	-208.780627
HF Energy	-208.018247
Nuclear repulsion energy	121.976848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3747	34.60
2	A	3206	3206	9.28
3	A	3166	3166	26.35
4	A	3087	3087	37.93
5	A	3034	3034	109.25
6	A	1878	1878	353.39
7	A	1583	1583	137.85
8	A	1534	1534	9.57
9	A	1516	1516	22.49
10	A	1485	1485	11.24
11	A	1462	1462	2.22
12	A	1263	1263	73.64
13	A	1191	1191	3.27
14	A	1174	1174	6.40
15	A	1065	1065	0.86
16	A	1001	1001	19.52
17	A	791	791	9.79
18	A	488	488	43.33
19	A	293	293	16.21
20	A	246	246	98.97
21	A	72	72	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.427	0.011
O2	1.373	-0.665	-0.001
N3	-0.474	0.659	-0.054
C4	-1.421	-0.438	0.013
H5	1.451	1.361	0.049
H6	-0.793	1.590	0.139
H7	-2.388	-0.102	-0.365
H8	-1.058	-1.254	-0.612
H9	-1.544	-0.817	1.033

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2047	1.3601	2.4444	1.1042	2.0297	3.3167	2.6283	2.8975
O2	1.2047		2.2736	2.8041	2.0290	3.1307	3.8207	2.5749	3.0990
N3	1.3601	2.2736		1.4515	2.0516	1.0028	2.0833	2.0767	2.1230
C4	2.4444	2.8041	1.4515		3.3901	2.1268	1.0910	1.0898	1.0952
H5	1.1042	2.0290	2.0516	3.3901		2.2581	4.1294	3.6840	3.8325
H6	2.0297	3.1307	1.0028	2.1268	2.2581		2.3787	2.9531	2.6753
H7	3.3167	3.8207	2.0833	1.0910	4.1294	2.3787		1.7769	1.7831
H8	2.6283	2.5749	2.0767	1.0898	3.6840	2.9531	1.7769		1.7698
H9	2.8975	3.0990	2.1230	1.0952	3.8325	2.6753	1.7831	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.738	C1	N3	H6	117.606
O2	C1	N3	124.752	O2	C1	H5	122.926
N3	C1	H5	112.304	N3	C4	H7	109.228
N3	C4	H8	108.768	N3	C4	H9	112.185
C4	N3	H6	118.988	H7	C4	H8	109.134
H7	C4	H9	109.296	H8	C4	H9	108.180

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

using model chemistry: MP3=FULL/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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