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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	-208.658955
Energy at 298.15K	-208.664864
HF Energy	-208.006719
Nuclear repulsion energy	119.323254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3513	24.71
2	A'	3147	3005	19.56
3	A'	3049	2912	52.14
4	A'	2990	2856	79.17
5	A'	1871	1787	519.00
6	A'	1573	1503	26.46
7	A'	1534	1465	10.70
8	A'	1508	1440	4.02
9	A'	1432	1367	5.44
10	A'	1336	1276	144.40
11	A'	1198	1144	29.47
12	A'	1036	990	51.68
13	A'	626	598	14.58
14	A'	353	337	8.16
15	A"	3113	2974	32.10
16	A"	1518	1450	7.02
17	A"	1172	1119	0.89
18	A"	1063	1015	0.35
19	A"	597	570	146.98
20	A"	184	176	1.97
21	A"	29	27	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.758	0.000
O2	1.402	-1.226	0.000
N3	0.000	0.571	0.000
C4	-1.338	1.128	0.000
H5	-0.622	-1.389	0.000
H6	0.795	1.190	0.000
H7	-2.062	0.309	0.000
H8	-1.517	1.739	0.892
H9	-1.517	1.739	-0.892

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2077	1.3599	2.4906	1.1080	2.0125	2.5814	3.2083	3.2083
O2	1.2077		2.2793	3.6124	2.0303	2.4911	3.7888	4.2559	4.2559
N3	1.3599	2.2793		1.4491	2.0564	1.0077	2.0785	2.1125	2.1125
C4	2.4906	3.6124	1.4491		2.6173	2.1337	1.0936	1.0957	1.0957
H5	1.1080	2.0303	2.0564	2.6173		2.9427	2.2266	3.3741	3.3741
H6	2.0125	2.4911	1.0077	2.1337	2.9427		2.9898	2.5387	2.5387
H7	2.5814	3.7888	2.0785	1.0936	2.2266	2.9898		1.7713	1.7713
H8	3.2083	4.2559	2.1125	1.0957	3.3741	2.5387	1.7713		1.7833
H9	3.2083	4.2559	2.1125	1.0957	3.3741	2.5387	1.7713	1.7833

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

using model chemistry: CCD/6-311G*

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	124.882	C1	N3	H6	115.634
O2	C1	N3	125.077	O2	C1	H5	122.449
N3	C1	H5	112.474	N3	C4	H7	108.851
N3	C4	H8	111.464	N3	C4	H9	111.464
C4	N3	H6	119.484	H7	C4	H8	108.007
H7	C4	H9	108.007	H8	C4	H9	108.926

	hartrees
Energy at 0K	-208.660922
Energy at 298.15K	-208.666876
HF Energy	-208.008327
Nuclear repulsion energy	121.699214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3541	27.02
2	A	3173	3031	9.25
3	A	3132	2992	26.89
4	A	3053	2916	37.99
5	A	2997	2862	112.59
6	A	1858	1774	341.64
7	A	1597	1525	153.63
8	A	1539	1470	6.97
9	A	1519	1451	17.32
10	A	1489	1422	11.89
11	A	1448	1383	4.05
12	A	1266	1209	76.88
13	A	1193	1139	0.63
14	A	1172	1120	9.01
15	A	1047	1000	0.49
16	A	995	950	19.90
17	A	790	754	7.77
18	A	486	464	43.16
19	A	293	280	14.19
20	A	235	225	114.68
21	A	58	56	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.428	0.009
O2	1.380	-0.666	-0.001
N3	-0.475	0.658	-0.043
C4	-1.427	-0.439	0.010
H5	1.457	1.363	0.038
H6	-0.799	1.596	0.116
H7	-2.388	-0.101	-0.383
H8	-1.056	-1.258	-0.609
H9	-1.565	-0.816	1.031

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2089	1.3603	2.4500	1.1073	2.0358	3.3193	2.6293	2.9150
O2	1.2089		2.2793	2.8161	2.0307	3.1429	3.8300	2.5800	3.1247
N3	1.3603	2.2793		1.4535	2.0579	1.0051	2.0866	2.0805	2.1249
C4	2.4500	2.8161	1.4535		3.4005	2.1322	1.0929	1.0913	1.0970
H5	1.1073	2.0307	2.0579	3.4005		2.2692	4.1361	3.6883	3.8557
H6	2.0358	3.1429	1.0051	2.1322	2.2692		2.3780	2.9556	2.6909
H7	3.3193	3.8300	2.0866	1.0929	4.1361	2.3780		1.7789	1.7860
H8	2.6293	2.5800	2.0805	1.0913	3.6883	2.9556	1.7789		1.7732
H9	2.9150	3.1247	2.1249	1.0970	3.8557	2.6909	1.7860	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.056	C1	N3	H6	118.012
O2	C1	N3	124.933	O2	C1	H5	122.437
N3	C1	H5	112.615	N3	C4	H7	109.244
N3	C4	H8	108.851	N3	C4	H9	112.093
C4	N3	H6	119.157	H7	C4	H8	109.062
H7	C4	H9	109.289	H8	C4	H9	108.251

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

using model chemistry: CCD/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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