CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G(2df,p)

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/6-31G(2df,p)

	hartrees
Energy at 0K	-209.149096
Energy at 298.15K	-209.155064
HF Energy	-209.149096
Nuclear repulsion energy	119.598268

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3670	3670	29.27
2	A'	3145	3145	15.24
3	A'	3043	3043	51.08
4	A'	2947	2947	85.56
5	A'	1862	1862	460.13
6	A'	1539	1539	27.72
7	A'	1497	1497	8.66
8	A'	1481	1481	10.04
9	A'	1409	1409	12.36
10	A'	1319	1319	97.95
11	A'	1188	1188	24.12
12	A'	1028	1028	44.64
13	A'	622	622	14.49
14	A'	352	352	8.39
15	A"	3109	3109	28.01
16	A"	1490	1490	5.66
17	A"	1155	1155	0.37
18	A"	1070	1070	0.09
19	A"	621	621	113.52
20	A"	202	202	0.81
21	A"	43	43	0.38

Unscaled Zero Point Vibrational Energy (zpe) 16395.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16395.3 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/6-31G(2df,p)

A	B	C
1.49845	0.14680	0.13718

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.758	0.000
O2	1.397	-1.226	0.000
N3	0.000	0.568	0.000
C4	-1.328	1.128	0.000
H5	-0.636	-1.377	0.000
H6	0.796	1.187	0.000
H7	-2.056	0.313	0.000
H8	-1.508	1.741	0.890
H9	-1.508	1.741	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2070	1.3562	2.4813	1.1096	2.0107	2.5741	3.2012	3.2012
O2	1.2070		2.2740	3.6011	2.0385	2.4867	3.7807	4.2466	4.2466
N3	1.3562	2.2740		1.4412	2.0470	1.0078	2.0722	2.1073	2.1073
C4	2.4813	3.6011	1.4412		2.5993	2.1245	1.0932	1.0950	1.0950
H5	1.1096	2.0385	2.0470	2.5993		2.9368	2.2078	3.3577	3.3577
H6	2.0107	2.4867	1.0078	2.1245	2.9368		2.9829	2.5311	2.5311
H7	2.5741	3.7807	2.0722	1.0932	2.2078	2.9829		1.7692	1.7692
H8	3.2012	4.2466	2.1073	1.0950	3.3577	2.5311	1.7692		1.7792
H9	3.2012	4.2466	2.1073	1.0950	3.3577	2.5311	1.7692	1.7792

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	124.964	C1	N3	H6	115.755
O2	C1	N3	124.939	O2	C1	H5	123.221
N3	C1	H5	111.839	N3	C4	H7	108.920
N3	C4	H8	111.653	N3	C4	H9	111.653
C4	N3	H6	119.281	H7	C4	H8	107.905
H7	C4	H9	107.905	H8	C4	H9	108.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.177
2	O	-0.348
3	N	-0.305
4	C	-0.355
5	H	0.086
6	H	0.281
7	H	0.159
8	H	0.153
9	H	0.153

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

	x	y	z	Total
	-2.880	2.707	0.000	3.953
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.876	3.921	0.000
y	3.921	-23.844	0.000
z	0.000	0.000	-24.236

Traceless
	x	y	z
x	-1.836	3.921	0.000
y	3.921	1.212	0.000
z	0.000	0.000	0.624

Polar
3z²-r²	1.248
x²-y²	-2.032
xy	3.921
xz	0.000
yz	0.000

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

	x	y	z
x	5.578	-0.993	0.000
y	-0.993	5.678	0.000
z	0.000	0.000	3.348

<r²> (average value of r²) Å²

<r²>	88.307
(<r²>)^1/2	9.397

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-209.149096
Energy at 298.15K	-209.155064
HF Energy	-209.149096
Nuclear repulsion energy	119.598268

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G(2df,p)

A	B	C
1.49845	0.14680	0.13718

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

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/6-31G(2df,p)

	hartrees
Energy at 0K	-209.150707
Energy at 298.15K	-209.156774
HF Energy	-209.150707
Nuclear repulsion energy	121.781784

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3702	29.95
2	A	3183	3183	0.94
3	A	3121	3121	28.07
4	A	3054	3054	44.48
5	A	2965	2965	109.80
6	A	1850	1850	318.68
7	A	1573	1573	103.40
8	A	1508	1508	7.65
9	A	1504	1504	34.73
10	A	1454	1454	17.93
11	A	1439	1439	1.48
12	A	1249	1249	71.17
13	A	1172	1172	15.18
14	A	1168	1168	5.26
15	A	1044	1044	0.49
16	A	987	987	20.22
17	A	780	780	1.02
18	A	538	538	42.43
19	A	307	307	13.44
20	A	268	268	68.19
21	A	71	71	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16467.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16467.9 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/6-31G(2df,p)

A	B	C
0.66893	0.20576	0.16220

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.433	0.003
O2	1.364	-0.671	0.000
N3	-0.468	0.657	-0.020
C4	-1.416	-0.439	0.005
H5	1.457	1.364	0.019
H6	-0.799	1.602	0.058
H7	-2.413	-0.051	-0.210
H8	-1.142	-1.175	-0.754
H9	-1.424	-0.938	0.978

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2121	1.3507	2.4402	1.1043	2.0331	3.3188	2.6795	2.8393
O2	1.2121		2.2635	2.7901	2.0371	3.1385	3.8337	2.6656	2.9671
N3	1.3507	2.2635		1.4489	2.0510	1.0041	2.0784	2.0853	2.1109
C4	2.4402	2.7901	1.4489		3.3914	2.1327	1.0909	1.0918	1.0945
H5	1.1043	2.0371	2.0510	3.3914		2.2684	4.1267	3.7144	3.8104
H6	2.0331	3.1385	1.0041	2.1327	2.2684		2.3262	2.9135	2.7734
H7	3.3188	3.8337	2.0784	1.0909	4.1267	2.3262		1.7813	1.7825
H8	2.6795	2.6656	2.0853	1.0918	3.7144	2.9135	1.7813		1.7706
H9	2.8393	2.9671	2.1109	1.0945	3.8104	2.7734	1.7825	1.7706

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	121.254	C1	N3	H6	118.658
O2	C1	N3	123.978	O2	C1	H5	123.078
N3	C1	H5	112.942	N3	C4	H7	109.017
N3	C4	H8	109.518	N3	C4	H9	111.426
C4	N3	H6	119.676	H7	C4	H8	109.384
H7	C4	H9	109.302	H8	C4	H9	108.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.170
2	O	-0.341
3	N	-0.328
4	C	-0.361
5	H	0.097
6	H	0.277
7	H	0.148
8	H	0.191
9	H	0.147

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

	x	y	z	Total
	-2.787	2.531	-0.031	3.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.038	2.420	-0.007
y	2.420	-21.666	-0.088
z	-0.007	-0.088	-24.260

Traceless
	x	y	z
x	-2.075	2.420	-0.007
y	2.420	2.984	-0.088
z	-0.007	-0.088	-0.908

Polar
3z²-r²	-1.817
x²-y²	-3.372
xy	2.420
xz	-0.007
yz	-0.088

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

	x	y	z
x	6.071	-0.033	0.005
y	-0.033	4.975	0.004
z	0.005	0.004	3.333

<r²> (average value of r²) Å²

<r²>	77.785
(<r²>)^1/2	8.820

	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/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)