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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	-208.903711
Energy at 298.15K	-208.909773
HF Energy	-208.044018
Nuclear repulsion energy	119.728564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3464	41.86
2	A'	3173	3019	10.01
3	A'	3085	2935	46.62
4	A'	3004	2858	67.19
5	A'	1786	1699	516.45
6	A'	1561	1485	14.91
7	A'	1490	1417	5.15
8	A'	1481	1409	15.45
9	A'	1404	1336	18.93
10	A'	1318	1254	107.38
11	A'	1179	1122	24.66
12	A'	1022	972	41.26
13	A'	614	584	12.27
14	A'	343	326	7.20
15	A"	3150	2997	15.77
16	A"	1518	1444	6.02
17	A"	1177	1120	0.62
18	A"	1056	1004	3.03
19	A"	607	577	111.40
20	A"	204	194	0.62
21	A"	98	93	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.748	0.000
O2	1.400	-1.226	0.000
N3	0.000	0.573	0.000
C4	-1.332	1.120	0.000
H5	-0.627	-1.364	0.000
H6	0.795	1.189	0.000
H7	-2.040	0.297	0.000
H8	-1.514	1.723	0.886
H9	-1.514	1.723	-0.886

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2161	1.3510	2.4684	1.0982	2.0040	2.5466	3.1803	3.1803
O2	1.2161		2.2801	3.6011	2.0318	2.4900	3.7626	4.2395	4.2395
N3	1.3510	2.2801		1.4397	2.0363	1.0058	2.0591	2.0971	2.0971
C4	2.4684	3.6011	1.4397		2.5818	2.1284	1.0857	1.0869	1.0869
H5	1.0982	2.0318	2.0363	2.5818		2.9227	2.1808	3.3316	3.3316
H6	2.0040	2.4900	1.0058	2.1284	2.9227		2.9728	2.5302	2.5302
H7	2.5466	3.7626	2.0591	1.0857	2.1808	2.9728		1.7592	1.7592
H8	3.1803	4.2395	2.0971	1.0869	3.3316	2.5302	1.7592		1.7713
H9	3.1803	4.2395	2.0971	1.0869	3.3316	2.5302	1.7592	1.7713

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

using model chemistry: MP2=FULL/aug-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	124.347	C1	N3	H6	115.708
O2	C1	N3	125.210	O2	C1	H5	122.711
N3	C1	H5	112.079	N3	C4	H7	108.428
N3	C4	H8	111.437	N3	C4	H9	111.437
C4	N3	H6	119.945	H7	C4	H8	108.138
H7	C4	H9	108.138	H8	C4	H9	109.148

	hartrees
Energy at 0K	-208.906245
Energy at 298.15K	-208.912214
HF Energy	-208.045913
Nuclear repulsion energy	122.254476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3513	46.25
2	A	3194	3039	8.83
3	A	3162	3009	11.27
4	A	3098	2947	25.15
5	A	3019	2873	85.97
6	A	1770	1684	350.14
7	A	1560	1484	76.18
8	A	1523	1449	61.52
9	A	1511	1438	9.64
10	A	1471	1399	18.03
11	A	1421	1352	4.62
12	A	1251	1190	39.85
13	A	1178	1121	0.09
14	A	1173	1116	2.63
15	A	1055	1003	0.43
16	A	990	942	17.79
17	A	771	734	5.18
18	A	486	463	17.22
19	A	264	251	10.45
20	A	245	233	81.58
21	A	77	74	4.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.857	0.438	-0.000
O2	1.366	-0.669	-0.000
N3	-0.473	0.657	0.001
C4	-1.408	-0.443	-0.000
H5	1.442	1.365	-0.000
H6	-0.803	1.603	-0.001
H7	-2.417	-0.047	-0.006
H8	-1.262	-1.067	-0.877
H9	-1.271	-1.061	0.882

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2181	1.3481	2.4306	1.0967	2.0280	3.3095	2.7431	2.7485
O2	1.2181		2.2669	2.7829	2.0363	3.1406	3.8332	2.7986	2.8076
N3	1.3481	2.2669		1.4439	2.0417	1.0016	2.0671	2.0892	2.0896
C4	2.4306	2.7829	1.4439		3.3755	2.1336	1.0838	1.0860	1.0861
H5	1.0967	2.0363	2.0417	3.3755		2.2570	4.1088	3.7413	3.7453
H6	2.0280	3.1406	1.0016	2.1336	2.2570		2.3076	2.8470	2.8454
H7	3.3095	3.8332	2.0671	1.0838	4.1088	2.3076		1.7699	1.7699
H8	2.7431	2.7986	2.0892	1.0860	3.7413	2.8470	1.7699		1.7596
H9	2.7485	2.8076	2.0896	1.0861	3.7453	2.8454	1.7699	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.005	C1	N3	H6	118.579
O2	C1	N3	124.024	O2	C1	H5	123.122
N3	C1	H5	112.853	N3	C4	H7	108.894
N3	C4	H8	110.539	N3	C4	H9	110.571
C4	N3	H6	120.416	H7	C4	H8	109.307
H7	C4	H9	109.300	H8	C4	H9	108.209

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

using model chemistry: MP2=FULL/aug-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)