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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	-208.680324
Energy at 298.15K	-208.686310
HF Energy	-207.991621
Nuclear repulsion energy	118.865812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3675	35.71
2	A'	3167	3167	16.40
3	A'	3071	3071	53.04
4	A'	3031	3031	58.08
5	A'	1823	1823	603.58
6	A'	1547	1547	23.46
7	A'	1505	1505	8.31
8	A'	1472	1472	6.50
9	A'	1407	1407	10.35
10	A'	1323	1323	145.65
11	A'	1186	1186	25.08
12	A'	1024	1024	41.65
13	A'	619	619	13.74
14	A'	348	348	8.40
15	A"	3140	3140	23.99
16	A"	1484	1484	5.26
17	A"	1159	1159	0.98
18	A"	1053	1053	1.82
19	A"	592	592	118.69
20	A"	192	192	0.44
21	A"	66	66	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.756	0.000
O2	1.413	-1.224	0.000
N3	0.000	0.575	0.000
C4	-1.347	1.122	0.000
H5	-0.621	-1.392	0.000
H6	0.794	1.200	0.000
H7	-2.065	0.290	0.000
H8	-1.533	1.735	0.896
H9	-1.533	1.735	-0.896

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2179	1.3622	2.4909	1.1106	2.0203	2.5762	3.2130	3.2130
O2	1.2179		2.2881	3.6231	2.0417	2.5021	3.7939	4.2704	4.2704
N3	1.3622	2.2881		1.4541	2.0629	1.0108	2.0851	2.1202	2.1202
C4	2.4909	3.6231	1.4541		2.6166	2.1432	1.0993	1.1007	1.1007
H5	1.1106	2.0417	2.0629	2.6166		2.9535	2.2165	3.3774	3.3774
H6	2.0203	2.5021	1.0108	2.1432	2.9535		3.0013	2.5502	2.5502
H7	2.5762	3.7939	2.0851	1.0993	2.2165	3.0013		1.7814	1.7814
H8	3.2130	4.2704	2.1202	1.1007	3.3774	2.5502	1.7814		1.7910
H9	3.2130	4.2704	2.1202	1.1007	3.3774	2.5502	1.7814	1.7910

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

using model chemistry: MP3=FULL/aug-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	124.341	C1	N3	H6	115.940
O2	C1	N3	124.865	O2	C1	H5	122.456
N3	C1	H5	112.679	N3	C4	H7	108.694
N3	C4	H8	111.429	N3	C4	H9	111.429
C4	N3	H6	119.719	H7	C4	H8	108.140
H7	C4	H9	108.140	H8	C4	H9	108.899

	hartrees
Energy at 0K	-208.682742
Energy at 298.15K	-208.688542
HF Energy	-207.993560
Nuclear repulsion energy	121.306569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3723	43.73
2	A	3188	3188	14.21
3	A	3155	3155	18.19
4	A	3082	3082	27.14
5	A	3052	3052	83.54
6	A	1809	1809	408.27
7	A	1568	1568	162.34
8	A	1511	1511	2.99
9	A	1480	1480	9.25
10	A	1460	1460	12.78
11	A	1430	1430	4.58
12	A	1257	1257	55.30
13	A	1178	1178	2.77
14	A	1164	1164	0.69
15	A	1043	1043	0.14
16	A	988	988	19.30
17	A	776	776	7.56
18	A	466	466	13.56
19	A	270	270	11.43
20	A	195	195	83.68
21	A	32	32	14.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.435	0.002
O2	1.374	-0.674	-0.000
N3	-0.473	0.662	-0.013
C4	-1.425	-0.443	0.003
H5	1.467	1.368	0.011
H6	-0.799	1.614	0.037
H7	-2.439	-0.037	-0.104
H8	-1.219	-1.130	-0.829
H9	-1.357	-1.011	0.943

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2196	1.3600	2.4551	1.1087	2.0421	3.3421	2.7383	2.8153
O2	1.2196		2.2801	2.8086	2.0445	3.1561	3.8674	2.7604	2.9090
N3	1.3600	2.2801		1.4586	2.0646	1.0069	2.0887	2.1064	2.1202
C4	2.4551	2.8086	1.4586		3.4121	2.1495	1.0975	1.0991	1.1005
H5	1.1087	2.0445	2.0646	3.4121		2.2802	4.1527	3.7634	3.8083
H6	2.0421	3.1561	1.0069	2.1495	2.2802		2.3305	2.9078	2.8317
H7	3.3421	3.8674	2.0887	1.0975	4.1527	2.3305		1.7915	1.7933
H8	2.7383	2.7604	2.1064	1.0991	3.7634	2.9078	1.7915		1.7818
H9	2.8153	2.9090	2.1202	1.1005	3.8083	2.8317	1.7933	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.114	C1	N3	H6	118.495
O2	C1	N3	124.137	O2	C1	H5	122.753
N3	C1	H5	113.108	N3	C4	H7	108.774
N3	C4	H8	110.089	N3	C4	H9	111.109
C4	N3	H6	120.222	H7	C4	H8	109.294
H7	C4	H9	109.345	H8	C4	H9	108.206

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

using model chemistry: MP3=FULL/aug-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)