CCCBDB calculation results Page

using model chemistry: wB97X-D/STO-3G

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 wB97X-D/STO-3G

	hartrees
Energy at 0K	-206.417972
Energy at 298.15K
HF Energy	-206.417972
Nuclear repulsion energy	116.141068

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 wB97X-D/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3829	14.46
2	A'	3503	3503	0.69
3	A'	3310	3310	12.87
4	A'	3238	3238	23.12
5	A'	1920	1920	171.67
6	A'	1691	1691	6.47
7	A'	1605	1605	16.75
8	A'	1575	1575	6.66
9	A'	1466	1466	3.30
10	A'	1318	1318	78.50
11	A'	1238	1238	16.08
12	A'	1060	1060	41.17
13	A'	600	600	6.90
14	A'	334	334	3.44
15	A"	3456	3456	3.02
16	A"	1661	1661	6.10
17	A"	1209	1209	2.02
18	A"	989	989	1.73
19	A"	473	473	118.00
20	A"	164	164	4.45
21	A"	130i	130i	14.22

Unscaled Zero Point Vibrational Energy (zpe) 17252.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17252.4 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 wB97X-D/STO-3G

A	B	C
1.41311	0.13816	0.12898

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.793	0.000
O2	1.436	-1.275	0.000
N3	0.000	0.597	0.000
C4	-1.361	1.166	0.000
H5	-0.673	-1.378	0.000
H6	0.800	1.258	0.000
H7	-2.084	0.334	0.000
H8	-1.542	1.787	0.897
H9	-1.542	1.787	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2466	1.4193	2.5590	1.1230	2.1141	2.6247	3.2872	3.2872
O2	1.2466		2.3595	3.7119	2.1108	2.6118	3.8703	4.3648	4.3648
N3	1.4193	2.3595		1.4746	2.0862	1.0373	2.1004	2.1446	2.1446
C4	2.5590	3.7119	1.4746		2.6348	2.1622	1.1018	1.1064	1.1064
H5	1.1230	2.1108	2.0862	2.6348		3.0188	2.2189	3.4027	3.4027
H6	2.1141	2.6118	1.0373	2.1622	3.0188		3.0278	2.5630	2.5630
H7	2.6247	3.8703	2.1004	1.1018	2.2189	3.0278		1.7913	1.7913
H8	3.2872	4.3648	2.1446	1.1064	3.4027	2.5630	1.7913		1.7941
H9	3.2872	4.3648	2.1446	1.1064	3.4027	2.5630	1.7913	1.7941

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	124.318	C1	N3	H6	117.926
O2	C1	N3	124.400	O2	C1	H5	125.863
N3	C1	H5	109.737	N3	C4	H7	108.351
N3	C4	H8	111.592	N3	C4	H9	111.592
C4	N3	H6	117.756	H7	C4	H8	108.431
H7	C4	H9	108.431	H8	C4	H9	108.349

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.157
2	O	-0.230
3	N	-0.318
4	C	-0.132
5	H	0.057
6	H	0.203
7	H	0.093
8	H	0.085
9	H	0.085

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

	x	y	z	Total
	-1.950	1.963	0.000	2.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.372	2.841	0.000
y	2.841	-22.087	0.000
z	0.000	0.000	-22.580

Traceless
	x	y	z
x	-1.038	2.841	0.000
y	2.841	0.889	0.000
z	0.000	0.000	0.149

Polar
3z²-r²	0.298
x²-y²	-1.285
xy	2.841
xz	0.000
yz	0.000

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

	x	y	z
x	3.288	-0.862	0.000
y	-0.862	3.396	0.000
z	0.000	0.000	1.223

<r²> (average value of r²) Å²

<r²>	91.469
(<r²>)^1/2	9.564

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-206.417972
Energy at 298.15K
HF Energy	-206.417972
Nuclear repulsion energy	116.141068

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 wB97X-D/STO-3G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/STO-3G

A	B	C
1.41311	0.13816	0.12898

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-206.418649
Energy at 298.15K	-206.424309
HF Energy	-206.418649
Nuclear repulsion energy	118.278723

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 wB97X-D/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3773	7.84
2	A	3513	3513	0.57
3	A	3470	3470	2.82
4	A	3315	3315	8.99
5	A	3244	3244	25.04
6	A	1908	1908	108.92
7	A	1684	1684	4.57
8	A	1664	1664	10.04
9	A	1591	1591	57.43
10	A	1576	1576	2.83
11	A	1489	1489	1.94
12	A	1272	1272	68.67
13	A	1214	1214	1.23
14	A	1191	1191	12.10
15	A	1020	1020	18.16
16	A	964	964	1.05
17	A	765	765	14.24
18	A	499	499	88.56
19	A	271	271	28.16
20	A	235	235	27.98
21	A	48	48	1.05

Unscaled Zero Point Vibrational Energy (zpe) 17354.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17354.3 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 wB97X-D/STO-3G

A	B	C
0.61810	0.19652	0.15440

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.895	0.448	0.005
O2	1.452	-0.674	-0.000
N3	-0.508	0.666	-0.023
C4	-1.471	-0.461	0.006
H5	1.438	1.437	0.021
H6	-0.879	1.635	0.061
H7	-2.485	-0.084	-0.214
H8	-1.194	-1.211	-0.761
H9	-1.487	-0.972	0.990

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2532	1.4205	2.5351	1.1280	2.1351	3.4291	2.7758	2.9436
O2	1.2532		2.3752	2.9314	2.1113	3.2819	3.9873	2.8055	3.1166
N3	1.4205	2.3752		1.4829	2.0937	1.0406	2.1232	2.1304	2.1612
C4	2.5351	2.9314	1.4829		3.4736	2.1788	1.1037	1.1074	1.1099
H5	1.1280	2.1113	2.0937	3.4736		2.3256	4.2142	3.8145	3.9118
H6	2.1351	3.2819	1.0406	2.1788	2.3256		2.3687	2.9787	2.8343
H7	3.4291	3.9873	2.1232	1.1037	4.2142	2.3687		1.7987	1.7985
H8	2.7758	2.8055	2.1304	1.1074	3.8145	2.9787	1.7987		1.7915
H9	2.9436	3.1166	2.1612	1.1099	3.9118	2.8343	1.7985	1.7915

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	121.639	C1	N3	H6	119.550
O2	C1	N3	125.219	O2	C1	H5	124.830
N3	C1	H5	109.946	N3	C4	H7	109.468
N3	C4	H8	109.817	N3	C4	H9	112.130
C4	N3	H6	118.348	H7	C4	H8	108.881
H7	C4	H9	108.676	H8	C4	H9	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.152
2	O	-0.222
3	N	-0.311
4	C	-0.139
5	H	0.060
6	H	0.191
7	H	0.087
8	H	0.105
9	H	0.079

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

	x	y	z	Total
	-1.842	1.556	0.774	2.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.899	1.721	-0.467
y	1.721	-20.883	1.003
z	-0.467	1.003	-22.576

Traceless
	x	y	z
x	-1.170	1.721	-0.467
y	1.721	1.855	1.003
z	-0.467	1.003	-0.685

Polar
3z²-r²	-1.370
x²-y²	-2.016
xy	1.721
xz	-0.467
yz	1.003

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

	x	y	z
x	3.554	-0.307	0.053
y	-0.307	2.890	0.143
z	0.053	0.143	1.279

<r²> (average value of r²) Å²

<r²>	79.924
(<r²>)^1/2	8.940

	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: wB97X-D/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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