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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	-39.532016
Energy at 298.15K	-39.538001
HF Energy	-39.159320
Nuclear repulsion energy	65.182165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3505	27.50
2	A'	3163	3056	43.73
3	A'	3051	2948	109.75
4	A'	3040	2938	66.26
5	A'	1664	1608	384.70
6	A'	1548	1496	15.62
7	A'	1499	1448	7.98
8	A'	1459	1410	14.10
9	A'	1398	1351	27.51
10	A'	1308	1264	107.11
11	A'	1160	1121	48.56
12	A'	1002	968	44.10
13	A'	579	559	12.58
14	A'	334	323	8.82
15	A"	3135	3030	58.65
16	A"	1511	1460	6.98
17	A"	1156	1117	2.33
18	A"	991	958	11.06
19	A"	664	642	211.54
20	A"	195	188	0.50
21	A"	88	85	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.775	0.000
O2	1.457	-1.279	0.000
N3	0.000	0.597	0.000
C4	-1.380	1.165	0.000
H5	-0.639	-1.405	0.000
H6	0.806	1.228	0.000
H7	-2.105	0.327	0.000
H8	-1.555	1.782	0.905
H9	-1.555	1.782	-0.905

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2813	1.4007	2.5530	1.1129	2.0719	2.6269	3.2747	3.2747
O2	1.2813		2.3754	3.7447	2.0999	2.5904	3.9078	4.3888	4.3888
N3	1.4007	2.3754		1.4926	2.1016	1.0236	2.1226	2.1542	2.1542
C4	2.5530	3.7447	1.4926		2.6745	2.1873	1.1075	1.1095	1.1095
H5	1.1129	2.0999	2.1016	2.6745		3.0036	2.2696	3.4375	3.4375
H6	2.0719	2.5904	1.0236	2.1873	3.0036		3.0474	2.5880	2.5880
H7	2.6269	3.9078	2.1226	1.1075	2.2696	3.0474		1.7998	1.7998
H8	3.2747	4.3888	2.1542	1.1095	3.4375	2.5880	1.7998		1.8100
H9	3.2747	4.3888	2.1542	1.1095	3.4375	2.5880	1.7998	1.8100

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

using model chemistry: MP2/CEP-31G

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	123.832	C1	N3	H6	116.586
O2	C1	N3	124.616	O2	C1	H5	122.425
N3	C1	H5	112.959	N3	C4	H7	108.533
N3	C4	H8	110.909	N3	C4	H9	110.909
C4	N3	H6	119.582	H7	C4	H8	108.554
H7	C4	H9	108.554	H8	C4	H9	109.316

	hartrees
Energy at 0K	-39.533856
Energy at 298.15K	-39.539837
HF Energy	-39.161548
Nuclear repulsion energy	66.493076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3541	32.01
2	A	3181	3074	39.96
3	A	3153	3046	47.52
4	A	3056	2953	24.93
5	A	3051	2948	148.70
6	A	1632	1577	252.01
7	A	1553	1500	72.54
8	A	1522	1470	67.28
9	A	1504	1453	9.01
10	A	1486	1436	33.28
11	A	1378	1332	13.72
12	A	1232	1190	53.21
13	A	1176	1136	3.55
14	A	1175	1136	0.08
15	A	961	929	0.87
16	A	944	913	18.11
17	A	740	715	4.53
18	A	487	471	96.78
19	A	326	315	111.01
20	A	263	254	11.30
21	A	66	64	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	0.470	0.000
O2	1.423	-0.694	0.000
N3	-0.500	0.682	-0.000
C4	-1.454	-0.470	0.000
H5	1.480	1.407	0.000
H6	-0.854	1.639	0.000
H7	-2.485	-0.067	0.000
H8	-1.295	-1.100	-0.897
H9	-1.295	-1.101	0.897

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2838	1.3979	2.5177	1.1117	2.0927	3.4091	2.8300	2.8297
O2	1.2838		2.3645	2.8852	2.1020	3.2599	3.9573	2.8904	2.8900
N3	1.3979	2.3645		1.4958	2.1086	1.0202	2.1215	2.1480	2.1480
C4	2.5177	2.8852	1.4958		3.4831	2.1925	1.1067	1.1077	1.1077
H5	1.1117	2.1020	2.1086	3.4831		2.3458	4.2300	3.8461	3.8459
H6	2.0927	3.2599	1.0202	2.1925	2.3458		2.3600	2.9159	2.9159
H7	3.4091	3.9573	2.1215	1.1067	4.2300	2.3600		1.8132	1.8132
H8	2.8300	2.8904	2.1480	1.1077	3.8461	2.9159	1.8132		1.7935
H9	2.8297	2.8900	2.1480	1.1077	3.8459	2.9159	1.8132	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.895	C1	N3	H6	119.042
O2	C1	N3	123.644	O2	C1	H5	122.519
N3	C1	H5	113.838	N3	C4	H7	108.276
N3	C4	H8	110.292	N3	C4	H9	110.293
C4	N3	H6	120.063	H7	C4	H8	109.936
H7	C4	H9	109.937	H8	C4	H9	108.107

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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