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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	-208.767496
Energy at 298.15K	-208.773593
HF Energy	-207.984384
Nuclear repulsion energy	120.037530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3732	40.34
2	A'	3217	3217	11.21
3	A'	3117	3117	40.38
4	A'	3034	3034	63.79
5	A'	1901	1901	499.09
6	A'	1585	1585	20.38
7	A'	1537	1537	16.22
8	A'	1516	1516	10.49
9	A'	1449	1449	14.10
10	A'	1346	1346	118.23
11	A'	1212	1212	23.48
12	A'	1044	1044	47.68
13	A'	632	632	14.88
14	A'	353	353	8.16
15	A"	3183	3183	21.12
16	A"	1538	1538	5.40
17	A"	1191	1191	0.49
18	A"	1102	1102	0.02
19	A"	620	620	120.30
20	A"	206	206	0.90
21	A"	93	93	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.290	-0.749	0.000
O2	1.397	-1.217	0.000
N3	0.000	0.570	0.000
C4	-1.333	1.114	0.000
H5	-0.621	-1.370	0.000
H6	0.787	1.193	0.000
H7	-2.048	0.294	0.000
H8	-1.520	1.721	0.885
H9	-1.520	1.721	-0.885

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2016	1.3506	2.4708	1.1024	2.0042	2.5601	3.1878	3.1878
O2	1.2016		2.2682	3.5896	2.0235	2.4854	3.7616	4.2337	4.2337
N3	1.3506	2.2682		1.4397	2.0368	1.0035	2.0663	2.1020	2.1020
C4	2.4708	3.5896	1.4397		2.5839	2.1216	1.0876	1.0896	1.0896
H5	1.1024	2.0235	2.0368	2.5839		2.9238	2.1921	3.3388	3.3388
H6	2.0042	2.4854	1.0035	2.1216	2.9238		2.9739	2.5267	2.5267
H7	2.5601	3.7616	2.0663	1.0876	2.1921	2.9739		1.7605	1.7605
H8	3.1878	4.2337	2.1020	1.0896	3.3388	2.5267	1.7605		1.7699
H9	3.1878	4.2337	2.1020	1.0896	3.3388	2.5267	1.7605	1.7699

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

using model chemistry: MP3=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	124.600	C1	N3	H6	115.935
O2	C1	N3	125.322	O2	C1	H5	122.806
N3	C1	H5	111.873	N3	C4	H7	108.894
N3	C4	H8	111.672	N3	C4	H9	111.672
C4	N3	H6	119.465	H7	C4	H8	107.922
H7	C4	H9	107.922	H8	C4	H9	108.620

	hartrees
Energy at 0K	-208.769274
Energy at 298.15K	-208.775123
HF Energy	-207.985884
Nuclear repulsion energy	122.493853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3781	49.45
2	A	3235	3235	7.76
3	A	3204	3204	14.53
4	A	3128	3128	24.94
5	A	3051	3051	84.86
6	A	1883	1883	332.12
7	A	1592	1592	121.18
8	A	1554	1554	27.93
9	A	1533	1533	18.01
10	A	1498	1498	12.65
11	A	1469	1469	3.66
12	A	1283	1283	55.20
13	A	1202	1202	2.39
14	A	1193	1193	2.52
15	A	1087	1087	0.76
16	A	1007	1007	17.07
17	A	795	795	7.63
18	A	486	486	19.13
19	A	279	279	12.05
20	A	224	224	89.77
21	A	13	13	4.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.428	0.004
O2	1.364	-0.665	0.000
N3	-0.469	0.657	-0.020
C4	-1.411	-0.439	0.005
H5	1.446	1.359	0.016
H6	-0.799	1.597	0.059
H7	-2.404	-0.060	-0.220
H8	-1.135	-1.177	-0.744
H9	-1.430	-0.933	0.975

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2039	1.3485	2.4303	1.1007	2.0305	3.3076	2.6665	2.8352
O2	1.2039		2.2607	2.7847	2.0261	3.1312	3.8232	2.6572	2.9719
N3	1.3485	2.2607		1.4454	2.0397	0.9994	2.0736	2.0812	2.1078
C4	2.4303	2.7847	1.4454		3.3755	2.1266	1.0863	1.0869	1.0896
H5	1.1007	2.0261	2.0397	3.3755		2.2581	4.1101	3.6970	3.8006
H6	2.0305	3.1312	0.9994	2.1266	2.2581		2.3239	2.9072	2.7642
H7	3.3076	3.8232	2.0736	1.0863	4.1101	2.3239		1.7700	1.7719
H8	2.6665	2.6572	2.0812	1.0869	3.6970	2.9072	1.7700		1.7614
H9	2.8352	2.9719	2.1078	1.0896	3.8006	2.7642	1.7719	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.847	C1	N3	H6	118.978
O2	C1	N3	124.590	O2	C1	H5	123.024
N3	C1	H5	112.383	N3	C4	H7	109.161
N3	C4	H8	109.735	N3	C4	H9	111.731
C4	N3	H6	119.763	H7	C4	H8	109.076
H7	C4	H9	109.041	H8	C4	H9	108.053

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

using model chemistry: MP3=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)