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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	-208.773496
Energy at 298.15K	-208.779571
HF Energy	-207.984020
Nuclear repulsion energy	119.812522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3485	37.15
2	A'	3191	3005	12.91
3	A'	3093	2912	43.03
4	A'	3013	2837	66.67
5	A'	1869	1760	461.81
6	A'	1578	1486	16.27
7	A'	1525	1436	14.08
8	A'	1511	1423	10.66
9	A'	1441	1357	13.18
10	A'	1339	1261	113.75
11	A'	1206	1135	24.94
12	A'	1038	978	46.07
13	A'	627	590	14.28
14	A'	352	331	8.02
15	A"	3156	2971	23.67
16	A"	1534	1444	4.95
17	A"	1187	1118	0.57
18	A"	1093	1029	0.03
19	A"	617	581	118.06
20	A"	204	192	0.92
21	A"	89	84	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	-0.751	0.000
O2	1.398	-1.223	0.000
N3	0.000	0.570	0.000
C4	-1.332	1.120	0.000
H5	-0.626	-1.370	0.000
H6	0.791	1.191	0.000
H7	-2.051	0.302	0.000
H8	-1.516	1.729	0.886
H9	-1.516	1.729	-0.886

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2060	1.3525	2.4745	1.1036	2.0063	2.5644	3.1923	3.1923
O2	1.2060		2.2738	3.5970	2.0290	2.4893	3.7703	4.2415	4.2415
N3	1.3525	2.2738		1.4405	2.0387	1.0054	2.0681	2.1038	2.1038
C4	2.4745	3.5970	1.4405		2.5876	2.1238	1.0891	1.0912	1.0912
H5	1.1036	2.0290	2.0387	2.5876		2.9267	2.1961	3.3438	3.3438
H6	2.0063	2.4893	1.0054	2.1238	2.9267		2.9774	2.5290	2.5290
H7	2.5644	3.7703	2.0681	1.0891	2.1961	2.9774		1.7634	1.7634
H8	3.1923	4.2415	2.1038	1.0912	3.3438	2.5290	1.7634		1.7724
H9	3.1923	4.2415	2.1038	1.0912	3.3438	2.5290	1.7634	1.7724

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	124.708	C1	N3	H6	115.831
O2	C1	N3	125.330	O2	C1	H5	122.864
N3	C1	H5	111.806	N3	C4	H7	108.884
N3	C4	H8	111.654	N3	C4	H9	111.654
C4	N3	H6	119.461	H7	C4	H8	107.950
H7	C4	H9	107.950	H8	C4	H9	108.613

	hartrees
Energy at 0K	-208.775381
Energy at 298.15K	-208.781411
HF Energy	-207.985528
Nuclear repulsion energy	121.990143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3520	39.26
2	A	3225	3037	0.50
3	A	3163	2979	24.02
4	A	3100	2919	37.36
5	A	3028	2851	88.77
6	A	1853	1744	323.08
7	A	1599	1505	95.30
8	A	1548	1458	5.93
9	A	1538	1448	49.41
10	A	1479	1393	18.87
11	A	1462	1377	2.58
12	A	1264	1190	79.77
13	A	1191	1121	0.81
14	A	1188	1119	18.21
15	A	1075	1012	0.74
16	A	994	936	21.33
17	A	785	740	1.02
18	A	535	504	38.26
19	A	307	289	13.52
20	A	255	240	78.79
21	A	53	50	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.433	0.003
O2	1.361	-0.669	0.000
N3	-0.469	0.660	-0.022
C4	-1.409	-0.441	0.005
H5	1.450	1.359	0.021
H6	-0.799	1.601	0.062
H7	-2.405	-0.059	-0.203
H8	-1.137	-1.171	-0.755
H9	-1.411	-0.942	0.974

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2111	1.3472	2.4301	1.0991	2.0292	3.3076	2.6702	2.8252
O2	1.2111		2.2615	2.7788	2.0306	3.1344	3.8207	2.6571	2.9499
N3	1.3472	2.2615		1.4475	2.0430	1.0013	2.0736	2.0820	2.1076
C4	2.4301	2.7788	1.4475		3.3784	2.1319	1.0876	1.0880	1.0905
H5	1.0991	2.0306	2.0430	3.3784		2.2627	4.1143	3.7008	3.7928
H6	2.0292	3.1344	1.0013	2.1319	2.2627		2.3252	2.9095	2.7698
H7	3.3076	3.8207	2.0736	1.0876	4.1143	2.3252		1.7744	1.7762
H8	2.6702	2.6571	2.0820	1.0880	3.7008	2.9095	1.7744		1.7650
H9	2.8252	2.9499	2.1076	1.0905	3.7928	2.7698	1.7762	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.761	C1	N3	H6	118.813
O2	C1	N3	124.166	O2	C1	H5	122.967
N3	C1	H5	112.866	N3	C4	H7	108.932
N3	C4	H8	109.586	N3	C4	H9	111.504
C4	N3	H6	119.954	H7	C4	H8	109.293
H7	C4	H9	109.268	H8	C4	H9	108.230

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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