CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS cis

¹A^'

yes

C1 cis

¹A^'

Conformer 1 (CS cis)

Jump to S1C2 S1C3

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-209.099525
Energy at 298.15K	-209.105517
HF Energy	-209.099525
Nuclear repulsion energy	119.382412

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3448	34.80
2	A'	3169	3001	15.05
3	A'	3077	2914	45.48
4	A'	3005	2846	81.29
5	A'	1876	1777	501.29
6	A'	1562	1479	24.65
7	A'	1517	1436	21.94
8	A'	1495	1415	10.25
9	A'	1420	1344	16.28
10	A'	1320	1250	105.19
11	A'	1195	1132	30.14
12	A'	1032	977	45.84
13	A'	624	591	16.58
14	A'	357	338	8.54
15	A"	3143	2976	26.63
16	A"	1513	1433	6.00
17	A"	1160	1099	0.68
18	A"	1061	1005	0.00
19	A"	604	572	146.00
20	A"	192	182	1.99
21	A"	73	69	1.58

Unscaled Zero Point Vibrational Energy (zpe) 16516.7 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 15641.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G*

A	B	C
1.49225	0.14630	0.13669

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.757	0.000
O2	1.400	-1.228	0.000
N3	0.000	0.571	0.000
C4	-1.333	1.129	0.000
H5	-0.633	-1.379	0.000
H6	0.802	1.189	0.000
H7	-2.052	0.306	0.000
H8	-1.514	1.739	0.890
H9	-1.514	1.739	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2110	1.3585	2.4845	1.1079	2.0135	2.5672	3.2031	3.2031
O2	1.2110		2.2796	3.6087	2.0387	2.4894	3.7778	4.2531	4.2531
N3	1.3585	2.2796		1.4446	2.0499	1.0120	2.0692	2.1094	2.1094
C4	2.4845	3.6087	1.4446		2.6034	2.1352	1.0932	1.0945	1.0945
H5	1.1079	2.0387	2.0499	2.6034		2.9409	2.2029	3.3600	3.3600
H6	2.0135	2.4894	1.0120	2.1352	2.9409		2.9873	2.5416	2.5416
H7	2.5672	3.7778	2.0692	1.0932	2.2029	2.9873		1.7708	1.7708
H8	3.2031	4.2531	2.1094	1.0945	3.3600	2.5416	1.7708		1.7808
H9	3.2031	4.2531	2.1094	1.0945	3.3600	2.5416	1.7708	1.7808

picture of N-methylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.801	C1	N3	H6	115.515
O2	C1	N3	124.945	O2	C1	H5	123.027
N3	C1	H5	112.028	N3	C4	H7	108.453
N3	C4	H8	111.611	N3	C4	H9	111.611
C4	N3	H6	119.684	H7	C4	H8	108.082
H7	C4	H9	108.082	H8	C4	H9	108.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.388
2	O	-0.483
3	N	-0.596
4	C	-0.334
5	H	0.116
6	H	0.359
7	H	0.184
8	H	0.182
9	H	0.182

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.962	2.723	0.000	4.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.044	3.963	0.000
y	3.963	-24.066	0.000
z	0.000	0.000	-24.617

Traceless
	x	y	z
x	-1.703	3.963	0.000
y	3.963	1.265	0.000
z	0.000	0.000	0.438

Polar
3z²-r²	0.875
x²-y²	-1.979
xy	3.963
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.367	-1.026	0.000
y	-1.026	5.437	0.000
z	0.000	0.000	2.957

<r²> (average value of r²) Å²

<r²>	88.696
(<r²>)^1/2	9.418

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-209.099525
Energy at 298.15K	-209.105517
HF Energy	-209.099525
Nuclear repulsion energy	119.382412

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at M06-2X/6-31G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G*

A	B	C
1.49225	0.14630	0.13669

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-209.101467
Energy at 298.15K	-209.107528
HF Energy	-209.101467
Nuclear repulsion energy	121.666805

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3482	35.12
2	A	3207	3037	0.33
3	A	3154	2987	28.10
4	A	3091	2927	37.49
5	A	3039	2877	107.66
6	A	1860	1762	347.90
7	A	1588	1504	116.54
8	A	1535	1454	7.90
9	A	1526	1445	49.12
10	A	1470	1392	18.50
11	A	1443	1367	3.02
12	A	1250	1184	80.24
13	A	1179	1116	20.35
14	A	1168	1106	0.85
15	A	1041	986	1.21
16	A	997	944	22.11
17	A	784	742	1.12
18	A	550	521	57.67
19	A	319	303	13.70
20	A	271	257	85.81
21	A	60	57	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16604.3 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 15724.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G*

A	B	C
0.66222	0.20656	0.16231

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.436	0.003
O2	1.356	-0.674	0.000
N3	-0.471	0.664	-0.021
C4	-1.407	-0.444	0.005
H5	1.463	1.361	0.019
H6	-0.806	1.612	0.060
H7	-2.409	-0.069	-0.208
H8	-1.122	-1.173	-0.756
H9	-1.404	-0.944	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2150	1.3524	2.4335	1.1036	2.0415	3.3163	2.6645	2.8267
O2	1.2150		2.2648	2.7730	2.0379	3.1470	3.8191	2.6383	2.9411
N3	1.3524	2.2648		1.4505	2.0567	1.0085	2.0804	2.0830	2.1105
C4	2.4335	2.7730	1.4505		3.3909	2.1421	1.0906	1.0921	1.0947
H5	1.1036	2.0379	2.0567	3.3909		2.2839	4.1343	3.7020	3.8024
H6	2.0415	3.1470	1.0085	2.1421	2.2839		2.3378	2.9190	2.7807
H7	3.3163	3.8191	2.0804	1.0906	4.1343	2.3378		1.7822	1.7843
H8	2.6645	2.6383	2.0830	1.0921	3.7020	2.9190	1.7822		1.7724
H9	2.8267	2.9411	2.1105	1.0947	3.8024	2.7807	1.7843	1.7724

picture of N-methylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.465	C1	N3	H6	118.985
O2	C1	N3	123.707	O2	C1	H5	122.947
N3	C1	H5	113.344	N3	C4	H7	109.088
N3	C4	H8	109.210	N3	C4	H9	111.275
C4	N3	H6	120.113	H7	C4	H8	109.473
H7	C4	H9	109.478	H8	C4	H9	108.294

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.380
2	O	-0.481
3	N	-0.607
4	C	-0.343
5	H	0.125
6	H	0.350
7	H	0.175
8	H	0.224
9	H	0.175

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.810	2.589	0.000	3.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.230	2.550	-0.000
y	2.550	-21.761	0.000
z	-0.000	0.000	-24.642

Traceless
	x	y	z
x	-2.029	2.550	-0.000
y	2.550	3.175	0.000
z	-0.000	0.000	-1.146

Polar
3z²-r²	-2.292
x²-y²	-3.469
xy	2.550
xz	-0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.785	-0.136	0.000
y	-0.136	4.759	0.000
z	0.000	0.000	2.952

<r²> (average value of r²) Å²

<r²>	77.875
(<r²>)^1/2	8.825

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: M06-2X/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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