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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	-208.612252
Energy at 298.15K	-208.618223
HF Energy	-207.975993
Nuclear repulsion energy	118.747868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3649	3468	35.21
2	A'	3202	3043	13.86
3	A'	3082	2929	56.29
4	A'	2992	2843	98.31
5	A'	1837	1745	420.82
6	A'	1541	1465	17.69
7	A'	1495	1421	20.02
8	A'	1468	1395	6.22
9	A'	1404	1335	13.60
10	A'	1314	1249	104.39
11	A'	1190	1131	22.78
12	A'	1023	972	43.23
13	A'	615	585	12.52
14	A'	342	325	7.25
15	A"	3163	3007	28.64
16	A"	1487	1413	5.39
17	A"	1158	1100	0.59
18	A"	1049	997	0.92
19	A"	603	573	112.56
20	A"	204	194	1.37
21	A"	55	52	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.760	0.000
O2	1.406	-1.240	0.000
N3	0.000	0.577	0.000
C4	-1.334	1.135	0.000
H5	-0.651	-1.372	0.000
H6	0.805	1.196	0.000
H7	-2.059	0.308	0.000
H8	-1.521	1.751	0.895
H9	-1.521	1.751	-0.895

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2207	1.3663	2.4911	1.1173	2.0242	2.5742	3.2187	3.2187
O2	1.2207		2.2976	3.6259	2.0605	2.5095	3.7946	4.2795	4.2795
N3	1.3663	2.2976		1.4457	2.0550	1.0160	2.0762	2.1196	2.1196
C4	2.4911	3.6259	1.4457		2.5987	2.1400	1.1000	1.1023	1.1023
H5	1.1173	2.0605	2.0550	2.5987		2.9526	2.1922	3.3633	3.3633
H6	2.0242	2.5095	1.0160	2.1400	2.9526		2.9988	2.5539	2.5539
H7	2.5742	3.7946	2.0762	1.1000	2.1922	2.9988		1.7808	1.7808
H8	3.2187	4.2795	2.1196	1.1023	3.3633	2.5539	1.7808		1.7899
H9	3.2187	4.2795	2.1196	1.1023	3.3633	2.5539	1.7808	1.7899

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

using model chemistry: MP2=FULL/cc-pVDZ

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	124.693	C1	N3	H6	115.568
O2	C1	N3	125.185	O2	C1	H5	123.543
N3	C1	H5	111.272	N3	C4	H7	108.528
N3	C4	H8	111.877	N3	C4	H9	111.877
C4	N3	H6	119.740	H7	C4	H8	107.921
H7	C4	H9	107.921	H8	C4	H9	108.567

	hartrees
Energy at 0K	-208.614306
Energy at 298.15K	-208.620292
HF Energy	-207.977741
Nuclear repulsion energy	120.964376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3503	37.41
2	A	3232	3071	0.66
3	A	3174	3017	28.52
4	A	3090	2937	46.23
5	A	3011	2861	129.26
6	A	1822	1731	305.04
7	A	1570	1492	91.95
8	A	1506	1432	6.38
9	A	1502	1427	37.02
10	A	1439	1368	18.54
11	A	1428	1357	0.00
12	A	1240	1178	77.08
13	A	1162	1104	0.98
14	A	1160	1102	13.69
15	A	1029	978	0.04
16	A	992	943	22.30
17	A	769	731	0.59
18	A	524	498	34.69
19	A	304	289	12.47
20	A	223	212	75.60
21	A	69	66	3.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.440	0.004
O2	1.376	-0.674	-0.000
N3	-0.479	0.663	-0.023
C4	-1.416	-0.447	0.005
H5	1.453	1.386	0.021
H6	-0.815	1.614	0.063
H7	-2.424	-0.069	-0.212
H8	-1.134	-1.188	-0.757
H9	-1.421	-0.952	0.986

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2258	1.3611	2.4463	1.1143	2.0497	3.3344	2.6865	2.8495
O2	1.2258		2.2862	2.8010	2.0611	3.1684	3.8538	2.6706	2.9783
N3	1.3611	2.2862		1.4533	2.0625	1.0124	2.0876	2.0961	2.1244
C4	2.4463	2.8010	1.4533		3.4043	2.1477	1.0987	1.0999	1.1027
H5	1.1143	2.0611	2.0625	3.4043		2.2797	4.1476	3.7303	3.8278
H6	2.0497	3.1684	1.0124	2.1477	2.2797		2.3449	2.9367	2.7933
H7	3.3344	3.8538	2.0876	1.0987	4.1476	2.3449		1.7931	1.7950
H8	2.6865	2.6706	2.0961	1.0999	3.7303	2.9367	1.7931		1.7820
H9	2.8495	2.9783	2.1244	1.1027	3.8278	2.7933	1.7950	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.696	C1	N3	H6	118.699
O2	C1	N3	124.115	O2	C1	H5	123.405
N3	C1	H5	112.478	N3	C4	H7	108.988
N3	C4	H8	109.584	N3	C4	H9	111.700
C4	N3	H6	120.099	H7	C4	H8	109.284
H7	C4	H9	109.249	H8	C4	H9	108.002

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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