CCCBDB calculation results Page

using model chemistry: wB97X-D/SDD

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/SDD

	hartrees
Energy at 0K	-209.101557
Energy at 298.15K	-209.107590
HF Energy	-209.101557
Nuclear repulsion energy	117.987095

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3687	27.07
2	A'	3183	3183	31.04
3	A'	3072	3072	66.28
4	A'	3053	3053	82.59
5	A'	1749	1749	510.35
6	A'	1556	1556	23.34
7	A'	1509	1509	4.41
8	A'	1495	1495	0.39
9	A'	1424	1424	20.71
10	A'	1346	1346	99.20
11	A'	1190	1190	25.59
12	A'	1033	1033	50.57
13	A'	607	607	16.09
14	A'	347	347	9.16
15	A"	3158	3158	42.69
16	A"	1531	1531	13.71
17	A"	1166	1166	0.34
18	A"	1052	1052	3.65
19	A"	706	706	205.17
20	A"	208	208	0.03
21	A"	62	62	0.06

Unscaled Zero Point Vibrational Energy (zpe) 16567.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16567.6 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/SDD

A	B	C
1.46683	0.14276	0.13339

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	-0.762	0.000
O2	1.423	-1.247	0.000
N3	0.000	0.579	0.000
C4	-1.347	1.141	0.000
H5	-0.632	-1.386	0.000
H6	0.795	1.205	0.000
H7	-2.078	0.327	0.000
H8	-1.523	1.753	0.891
H9	-1.523	1.753	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2452	1.3690	2.5013	1.1027	2.0344	2.5944	3.2180	3.2180
O2	1.2452		2.3150	3.6574	2.0604	2.5317	3.8391	4.2980	4.2980
N3	1.3690	2.3150		1.4595	2.0644	1.0120	2.0934	2.1191	2.1191
C4	2.5013	3.6574	1.4595		2.6263	2.1427	1.0939	1.0949	1.0949
H5	1.1027	2.0604	2.0644	2.6263		2.9586	2.2420	3.3825	3.3825
H6	2.0344	2.5317	1.0120	2.1427	2.9586		3.0041	2.5424	2.5424
H7	2.5944	3.8391	2.0934	1.0939	2.2420	3.0041		1.7703	1.7703
H8	3.2180	4.2980	2.1191	1.0949	3.3825	2.5424	1.7703		1.7812
H9	3.2180	4.2980	2.1191	1.0949	3.3825	2.5424	1.7703	1.7812

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	124.297	C1	N3	H6	116.603
O2	C1	N3	124.578	O2	C1	H5	122.583
N3	C1	H5	112.838	N3	C4	H7	109.299
N3	C4	H8	111.316	N3	C4	H9	111.316
C4	N3	H6	119.100	H7	C4	H8	107.965
H7	C4	H9	107.965	H8	C4	H9	108.863

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.039
2	O	-0.308
3	N	-0.372
4	C	-0.532
5	H	0.157
6	H	0.349
7	H	0.214
8	H	0.227
9	H	0.227

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

	x	y	z	Total
	-3.702	3.126	0.000	4.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.961	4.910	0.000
y	4.910	-24.388	0.000
z	0.000	0.000	-24.841

Traceless
	x	y	z
x	-2.347	4.910	0.000
y	4.910	1.514	0.000
z	0.000	0.000	0.833

Polar
3z²-r²	1.666
x²-y²	-2.574
xy	4.910
xz	0.000
yz	0.000

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

	x	y	z
x	5.255	-1.176	0.000
y	-1.176	5.361	0.000
z	0.000	0.000	2.867

<r²> (average value of r²) Å²

<r²>	90.694
(<r²>)^1/2	9.523

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-209.101557
Energy at 298.15K	-209.107590
HF Energy	-209.101557
Nuclear repulsion energy	117.987095

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/SDD

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/SDD

A	B	C
1.46683	0.14276	0.13339

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

Geometric Data calculated at wB97X-D/SDD

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/SDD

	hartrees
Energy at 0K	-209.102788
Energy at 298.15K
HF Energy	-209.102788
Nuclear repulsion energy	120.184734

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/SDD

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/SDD

A	B	C
1.46683	0.14276	0.13339

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.449	-0.002
O2	1.403	-0.676	0.002
N3	-0.485	0.663	-0.011
C4	-1.437	-0.450	0.002
H5	1.452	1.383	0.009
H6	-0.826	1.611	0.049
H7	-2.440	-0.077	-0.216
H8	-1.158	-1.188	-0.755
H9	-1.445	-0.956	0.974

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2455	1.3698	2.4735	1.1025	2.0549	3.3557	2.7104	2.8760
O2	1.2455		2.3150	2.8487	2.0598	3.1940	3.8953	2.7188	3.0221
N3	1.3698	2.3150		1.4648	2.0670	1.0088	2.0999	2.1048	2.1244
C4	2.4735	2.8487	1.4648		3.4218	2.1500	1.0924	1.0927	1.0952
H5	1.1025	2.0598	2.0670	3.4218		2.2903	4.1630	3.7423	3.8464
H6	2.0549	3.1940	1.0088	2.1500	2.2903		2.3496	2.9301	2.7974
H7	3.3557	3.8953	2.0999	1.0924	4.1630	2.3496		1.7796	1.7831
H8	2.7104	2.7188	2.1048	1.0927	3.7423	2.9301	1.7796		1.7673
H9	2.8760	3.0221	2.1244	1.0952	3.8464	2.7974	1.7831	1.7673

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	121.489	C1	N3	H6	118.735
O2	C1	N3	124.475	O2	C1	H5	122.508
N3	C1	H5	113.016	N3	C4	H7	109.544
N3	C4	H8	109.913	N3	C4	H9	111.343
C4	N3	H6	119.587	H7	C4	H8	109.056
H7	C4	H9	109.189	H8	C4	H9	107.748

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.047
2	O	-0.320
3	N	-0.387
4	C	-0.552
5	H	0.171
6	H	0.330
7	H	0.219
8	H	0.271
9	H	0.220

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

	x	y	z	Total
	-3.302	3.090	0.003	4.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.850	3.481	0.004
y	3.481	-21.771	0.020
z	0.004	0.020	-24.878

Traceless
	x	y	z
x	-2.526	3.481	0.004
y	3.481	3.593	0.020
z	0.004	0.020	-1.067

Polar
3z²-r²	-2.135
x²-y²	-4.079
xy	3.481
xz	0.004
yz	0.020

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

	x	y	z
x	5.255	-1.176	0.000
y	-1.176	5.361	0.000
z	0.000	0.000	2.867

<r²> (average value of r²) Å²

<r²>	79.601
(<r²>)^1/2	8.922

	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/SDD

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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