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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	-208.898527
Energy at 298.15K	-208.904645
HF Energy	-208.041422
Nuclear repulsion energy	120.015882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3496	34.62
2	A'	3150	2987	15.48
3	A'	3078	2918	49.19
4	A'	3016	2859	68.35
5	A'	1848	1752	503.46
6	A'	1573	1491	17.57
7	A'	1526	1447	9.95
8	A'	1500	1422	8.99
9	A'	1437	1362	12.46
10	A'	1337	1267	129.18
11	A'	1199	1137	28.07
12	A'	1036	982	43.04
13	A'	628	595	13.14
14	A'	352	333	8.13
15	A"	3122	2960	25.39
16	A"	1522	1443	5.07
17	A"	1181	1120	0.85
18	A"	1089	1032	0.81
19	A"	626	593	116.37
20	A"	212	201	0.32
21	A"	99	94	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	-0.747	0.000
O2	1.400	-1.216	0.000
N3	0.000	0.572	0.000
C4	-1.335	1.111	0.000
H5	-0.616	-1.367	0.000
H6	0.787	1.194	0.000
H7	-2.041	0.286	0.000
H8	-1.524	1.714	0.884
H9	-1.524	1.714	-0.884

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2067	1.3502	2.4669	1.0965	2.0034	2.5477	3.1814	3.1814
O2	1.2067		2.2711	3.5909	2.0214	2.4865	3.7542	4.2328	4.2328
N3	1.3502	2.2711		1.4397	2.0350	1.0026	2.0608	2.0993	2.0993
C4	2.4669	3.5909	1.4397		2.5803	2.1237	1.0853	1.0867	1.0867
H5	1.0965	2.0214	2.0350	2.5803		2.9199	2.1826	3.3320	3.3320
H6	2.0034	2.4865	1.0026	2.1237	2.9199		2.9697	2.5280	2.5280
H7	2.5477	3.7542	2.0608	1.0853	2.1826	2.9697		1.7574	1.7574
H8	3.1814	4.2328	2.0993	1.0867	3.3320	2.5280	1.7574		1.7674
H9	3.1814	4.2328	2.0993	1.0867	3.3320	2.5280	1.7574	1.7674

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

using model chemistry: CCSD=FULL/cc-pVTZ

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	124.285	C1	N3	H6	115.972
O2	C1	N3	125.212	O2	C1	H5	122.646
N3	C1	H5	112.142	N3	C4	H7	108.587
N3	C4	H8	111.632	N3	C4	H9	111.632
C4	N3	H6	119.744	H7	C4	H8	108.021
H7	C4	H9	108.021	H8	C4	H9	108.818

	hartrees
Energy at 0K	-208.900416
Energy at 298.15K	-208.906500
HF Energy	-208.042829
Nuclear repulsion energy	122.166270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3530	36.31
2	A	3185	3019	0.68
3	A	3129	2966	26.36
4	A	3084	2924	41.50
5	A	3031	2874	93.26
6	A	1836	1740	352.34
7	A	1598	1515	112.91
8	A	1538	1459	6.02
9	A	1533	1453	36.33
10	A	1474	1397	21.99
11	A	1464	1388	3.43
12	A	1258	1193	84.93
13	A	1185	1124	15.19
14	A	1184	1123	1.40
15	A	1076	1020	0.06
16	A	991	939	22.60
17	A	785	745	1.26
18	A	544	515	42.02
19	A	305	290	13.53
20	A	269	255	73.08
21	A	64	61	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.858	0.433	0.002
O2	1.361	-0.668	0.001
N3	-0.468	0.657	-0.021
C4	-1.411	-0.440	0.005
H5	1.449	1.351	0.020
H6	-0.792	1.598	0.063
H7	-2.402	-0.055	-0.202
H8	-1.141	-1.166	-0.753
H9	-1.412	-0.939	0.970

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2109	1.3454	2.4310	1.0921	2.0210	3.3030	2.6693	2.8238
O2	1.2109		2.2591	2.7813	2.0216	3.1268	3.8182	2.6604	2.9502
N3	1.3454	2.2591		1.4461	2.0398	0.9985	2.0686	2.0761	2.1023
C4	2.4310	2.7813	1.4461		3.3745	2.1297	1.0834	1.0837	1.0863
H5	1.0921	2.0216	2.0398	3.3745		2.2557	4.1061	3.6938	3.7862
H6	2.0210	3.1268	0.9985	2.1297	2.2557		2.3220	2.9021	2.7645
H7	3.3030	3.8182	2.0686	1.0834	4.1061	2.3220		1.7681	1.7707
H8	2.6693	2.6604	2.0761	1.0837	3.6938	2.9021	1.7681		1.7585
H9	2.8238	2.9502	2.1023	1.0863	3.7862	2.7645	1.7707	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.076	C1	N3	H6	118.382
O2	C1	N3	124.103	O2	C1	H5	122.684
N3	C1	H5	113.213	N3	C4	H7	108.888
N3	C4	H8	109.472	N3	C4	H9	111.445
C4	N3	H6	120.080	H7	C4	H8	109.347
H7	C4	H9	109.396	H8	C4	H9	108.267

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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