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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	-208.861106
Energy at 298.15K	-208.855041
HF Energy	-207.959611
Nuclear repulsion energy	120.355865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3634	40.34
2	A'	3301	3110	33.63
3	A'	3216	3030	70.94
4	A'	3203	3017	66.13
5	A'	1989	1874	628.53
6	A'	1682	1585	22.98
7	A'	1644	1549	19.22
8	A'	1623	1530	7.21
9	A'	1543	1454	9.57
10	A'	1413	1331	179.33
11	A'	1270	1197	50.95
12	A'	1096	1033	48.20
13	A'	659	621	19.35
14	A'	375	353	10.30
15	A"	3270	3081	47.90
16	A"	1632	1538	4.03
17	A"	1259	1186	2.28
18	A"	1180	1112	2.85
19	A"	649	611	180.55
20	A"	193	182	0.97
21	A"	68	64	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	-0.760	0.000
O2	1.402	-1.244	0.000
N3	0.000	0.572	0.000
C4	-1.329	1.144	0.000
H5	-0.643	-1.377	0.000
H6	0.809	1.182	0.000
H7	-2.057	0.329	0.000
H8	-1.501	1.756	0.890
H9	-1.501	1.756	-0.890

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2258	1.3602	2.4899	1.1061	2.0145	2.5741	3.2059	3.2059
O2	1.2258		2.2937	3.6274	2.0488	2.4972	3.7995	4.2679	4.2679
N3	1.3602	2.2937		1.4470	2.0524	1.0137	2.0708	2.1087	2.1087
C4	2.4899	3.6274	1.4470		2.6128	2.1389	1.0917	1.0936	1.0936
H5	1.1061	2.0488	2.0524	2.6128		2.9427	2.2165	3.3683	3.3683
H6	2.0145	2.4972	1.0137	2.1389	2.9427		2.9900	2.5413	2.5413
H7	2.5741	3.7995	2.0708	1.0917	2.2165	2.9900		1.7705	1.7705
H8	3.2059	4.2679	2.1087	1.0936	3.3683	2.5413	1.7705		1.7796
H9	3.2059	4.2679	2.1087	1.0936	3.3683	2.5413	1.7705	1.7796

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

using model chemistry: G2

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	125.159	C1	N3	H6	115.428
O2	C1	N3	124.466	O2	C1	H5	121.925
N3	C1	H5	113.610	N3	C4	H7	109.325
N3	C4	H8	111.169	N3	C4	H9	111.169
C4	N3	H6	119.413	H7	C4	H8	108.147
H7	C4	H9	108.147	H8	C4	H9	108.787

	hartrees
Energy at 0K	-208.863093
Energy at 298.15K	-208.869385
HF Energy	-207.961382
Nuclear repulsion energy	122.651766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3668	41.77
2	A	3331	3138	16.09
3	A	3290	3099	41.43
4	A	3223	3036	32.52
5	A	3207	3022	131.11
6	A	1979	1864	418.13
7	A	1702	1604	191.87
8	A	1654	1558	12.62
9	A	1635	1541	17.69
10	A	1604	1511	11.25
11	A	1562	1472	9.67
12	A	1344	1266	109.10
13	A	1283	1209	4.03
14	A	1261	1188	7.43
15	A	1170	1102	8.54
16	A	1034	974	17.39
17	A	838	789	10.40
18	A	509	480	36.54
19	A	306	288	17.78
20	A	259	244	125.77
21	A	55	52	2.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.443	0.005
O2	1.374	-0.672	-0.000
N3	-0.479	0.662	-0.022
C4	-1.412	-0.450	0.005
H5	1.449	1.377	0.018
H6	-0.820	1.609	0.062
H7	-2.413	-0.074	-0.207
H8	-1.129	-1.177	-0.756
H9	-1.409	-0.950	0.978

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2285	1.3565	2.4403	1.1043	2.0453	3.3194	2.6749	2.8340
O2	1.2285		2.2840	2.7955	2.0503	3.1663	3.8401	2.6631	2.9634
N3	1.3565	2.2840		1.4511	2.0567	1.0105	2.0771	2.0841	2.1119
C4	2.4403	2.7955	1.4511		3.3940	2.1432	1.0900	1.0908	1.0936
H5	1.1043	2.0503	2.0567	3.3940		2.2809	4.1312	3.7100	3.8080
H6	2.0453	3.1663	1.0105	2.1432	2.2809		2.3331	2.9207	2.7813
H7	3.3194	3.8401	2.0771	1.0900	4.1312	2.3331		1.7804	1.7828
H8	2.6749	2.6631	2.0841	1.0908	3.7100	2.9207	1.7804		1.7711
H9	2.8340	2.9634	2.1119	1.0936	3.8080	2.7813	1.7828	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.618	C1	N3	H6	118.304
O2	C1	N3	124.349	O2	C1	H5	121.944
N3	C1	H5	113.707	N3	C4	H7	108.753
N3	C4	H8	109.813	N3	C4	H9	111.476
C4	N3	H6	119.600	H7	C4	H8	109.171
H7	C4	H9	109.155	H8	C4	H9	108.443

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

using model chemistry: G2

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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