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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	-208.627189
Energy at 298.15K	-208.633156
HF Energy	-207.974732
Nuclear repulsion energy	118.927621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3463	42.74
2	A'	3239	3042	14.07
3	A'	3125	2935	53.31
4	A'	3069	2882	71.62
5	A'	1789	1680	528.81
6	A'	1581	1485	14.68
7	A'	1513	1421	16.40
8	A'	1509	1417	2.94
9	A'	1429	1342	17.98
10	A'	1333	1252	112.50
11	A'	1196	1124	32.49
12	A'	1036	973	41.06
13	A'	614	576	12.36
14	A'	348	326	7.58
15	A"	3211	3016	19.69
16	A"	1532	1439	6.14
17	A"	1179	1108	1.26
18	A"	1039	976	3.96
19	A"	593	557	135.01
20	A"	192	180	1.22
21	A"	63	59	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	-0.756	0.000
O2	1.407	-1.240	0.000
N3	0.000	0.575	0.000
C4	-1.335	1.136	0.000
H5	-0.633	-1.376	0.000
H6	0.802	1.189	0.000
H7	-2.053	0.320	0.000
H8	-1.507	1.743	0.887
H9	-1.507	1.743	-0.887

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2304	1.3593	2.4856	1.0998	2.0151	2.5649	3.1960	3.1960
O2	1.2304		2.2965	3.6290	2.0441	2.5036	3.7950	4.2640	4.2640
N3	1.3593	2.2965		1.4487	2.0511	1.0098	2.0683	2.1034	2.1034
C4	2.4856	3.6290	1.4487		2.6092	2.1375	1.0869	1.0883	1.0883
H5	1.0998	2.0441	2.0511	2.6092		2.9390	2.2120	3.3592	3.3592
H6	2.0151	2.5036	1.0098	2.1375	2.9390		2.9835	2.5347	2.5347
H7	2.5649	3.7950	2.0683	1.0869	2.2120	2.9835		1.7636	1.7636
H8	3.1960	4.2640	2.1034	1.0883	3.3592	2.5347	1.7636		1.7738
H9	3.1960	4.2640	2.1034	1.0883	3.3592	2.5347	1.7636	1.7738

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

using model chemistry: MP2=FULL/6-31+G**

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	124.519	C1	N3	H6	115.760
O2	C1	N3	124.870	O2	C1	H5	122.518
N3	C1	H5	112.612	N3	C4	H7	108.473
N3	C4	H8	111.217	N3	C4	H9	111.217
C4	N3	H6	119.722	H7	C4	H8	108.344
H7	C4	H9	108.344	H8	C4	H9	109.158

	hartrees
Energy at 0K	-208.629462
Energy at 298.15K	-208.635333
HF Energy	-207.976592
Nuclear repulsion energy	121.414919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3501	47.71
2	A	3260	3062	9.75
3	A	3227	3031	15.04
4	A	3136	2945	31.24
5	A	3082	2895	97.21
6	A	1774	1666	364.24
7	A	1581	1485	89.91
8	A	1549	1455	46.25
9	A	1528	1435	17.02
10	A	1497	1406	15.76
11	A	1440	1353	5.73
12	A	1264	1188	47.81
13	A	1192	1120	3.16
14	A	1181	1109	1.98
15	A	1026	964	0.56
16	A	992	932	17.03
17	A	771	724	5.16
18	A	479	450	25.66
19	A	274	257	11.21
20	A	208	196	104.98
21	A	57	53	6.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.444	0.005
O2	1.382	-0.672	-0.000
N3	-0.480	0.659	-0.022
C4	-1.419	-0.449	0.005
H5	1.445	1.374	0.017
H6	-0.815	1.605	0.060
H7	-2.413	-0.067	-0.203
H8	-1.143	-1.174	-0.756
H9	-1.414	-0.948	0.973

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2319	1.3575	2.4476	1.0984	2.0380	3.3192	2.6844	2.8368
O2	1.2319		2.2885	2.8091	2.0467	3.1636	3.8478	2.6822	2.9731
N3	1.3575	2.2885		1.4523	2.0540	1.0065	2.0727	2.0822	2.1078
C4	2.4476	2.8091	1.4523		3.3947	2.1416	1.0853	1.0861	1.0886
H5	1.0984	2.0467	2.0540	3.3947		2.2715	4.1242	3.7125	3.8050
H6	2.0380	3.1636	1.0065	2.1416	2.2715		2.3280	2.9141	2.7763
H7	3.3192	3.8478	2.0727	1.0853	4.1242	2.3280		1.7730	1.7761
H8	2.6844	2.6822	2.0822	1.0861	3.7125	2.9141	1.7730		1.7641
H9	2.8368	2.9731	2.1078	1.0886	3.8050	2.7763	1.7761	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.128	C1	N3	H6	118.351
O2	C1	N3	124.135	O2	C1	H5	122.775
N3	C1	H5	113.085	N3	C4	H7	108.665
N3	C4	H8	109.377	N3	C4	H9	111.297
C4	N3	H6	120.057	H7	C4	H8	109.483
H7	C4	H9	109.576	H8	C4	H9	108.425

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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