CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/6-31G**

	hartrees
Energy at 0K	-209.139005
Energy at 298.15K	-209.144930
HF Energy	-209.139005
Nuclear repulsion energy	119.332383

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3675	29.52
2	A'	3160	3160	17.35
3	A'	3058	3058	52.57
4	A'	2970	2970	91.56
5	A'	1867	1867	468.86
6	A'	1549	1549	29.70
7	A'	1507	1507	12.42
8	A'	1492	1492	7.45
9	A'	1411	1411	13.78
10	A'	1320	1320	95.42
11	A'	1191	1191	27.29
12	A'	1032	1032	45.90
13	A'	622	622	15.75
14	A'	352	352	8.75
15	A"	3127	3127	31.42
16	A"	1503	1503	6.40
17	A"	1155	1155	0.35
18	A"	1062	1062	0.04
19	A"	624	624	140.61
20	A"	200	200	1.36
21	A"	25	25	0.76

Unscaled Zero Point Vibrational Energy (zpe) 16450.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16450.0 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**

A	B	C
1.49480	0.14611	0.13654

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.760	0.000
O2	1.399	-1.231	0.000
N3	0.000	0.569	0.000
C4	-1.329	1.135	0.000
H5	-0.637	-1.381	0.000
H6	0.801	1.183	0.000
H7	-2.060	0.323	0.000
H8	-1.505	1.747	0.890
H9	-1.505	1.747	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2134	1.3580	2.4860	1.1088	2.0116	2.5791	3.2045	3.2045
O2	1.2134		2.2795	3.6107	2.0420	2.4873	3.7919	4.2542	4.2542
N3	1.3580	2.2795		1.4441	2.0516	1.0095	2.0745	2.1089	2.1089
C4	2.4860	3.6107	1.4441		2.6094	2.1300	1.0929	1.0947	1.0947
H5	1.1088	2.0420	2.0516	2.6094		2.9404	2.2198	3.3666	3.3666
H6	2.0116	2.4873	1.0095	2.1300	2.9404		2.9874	2.5356	2.5356
H7	2.5791	3.7919	2.0745	1.0929	2.2198	2.9874		1.7687	1.7687
H8	3.2045	4.2542	2.1089	1.0947	3.3666	2.5356	1.7687		1.7799
H9	3.2045	4.2542	2.1089	1.0947	3.3666	2.5356	1.7687	1.7799

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	125.021	C1	N3	H6	115.562
O2	C1	N3	124.783	O2	C1	H5	123.066
N3	C1	H5	112.151	N3	C4	H7	108.923
N3	C4	H8	111.596	N3	C4	H9	111.596
C4	N3	H6	119.416	H7	C4	H8	107.907
H7	C4	H9	107.907	H8	C4	H9	108.777

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.415
2	O	-0.485
3	N	-0.515
4	C	-0.224
5	H	0.078
6	H	0.294
7	H	0.146
8	H	0.145
9	H	0.145

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

	x	y	z	Total
	-2.993	2.768	0.000	4.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.899	3.983	0.000
y	3.983	-23.941	0.000
z	0.000	0.000	-24.402

Traceless
	x	y	z
x	-1.728	3.983	0.000
y	3.983	1.210	0.000
z	0.000	0.000	0.518

Polar
3z²-r²	1.035
x²-y²	-1.958
xy	3.983
xz	0.000
yz	0.000

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

	x	y	z
x	5.400	-1.011	0.000
y	-1.011	5.493	0.000
z	0.000	0.000	3.016

<r²> (average value of r²) Å²

<r²>	88.684
(<r²>)^1/2	9.417

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-209.139005
Energy at 298.15K	-209.144930
HF Energy	-209.139005
Nuclear repulsion energy	119.332383

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**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G**

A	B	C
1.49480	0.14611	0.13654

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

Geometric Data calculated at wB97X-D/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 wB97X-D/6-31G**

	hartrees
Energy at 0K	-209.140687
Energy at 298.15K	-209.146768
HF Energy	-209.140687
Nuclear repulsion energy	121.568380

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3702	29.59
2	A	3198	3198	1.14
3	A	3136	3136	32.05
4	A	3067	3067	45.50
5	A	2989	2989	118.35
6	A	1854	1854	326.38
7	A	1584	1584	109.85
8	A	1522	1522	9.28
9	A	1518	1518	37.64
10	A	1460	1460	19.37
11	A	1442	1442	3.29
12	A	1251	1251	70.16
13	A	1175	1175	10.84
14	A	1169	1169	10.93
15	A	1038	1038	0.93
16	A	993	993	20.46
17	A	781	781	1.07
18	A	536	536	51.38
19	A	303	303	14.31
20	A	273	273	83.49
21	A	81	81	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16535.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16535.9 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**

A	B	C
0.66420	0.20557	0.16181

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.436	0.003
O2	1.368	-0.671	0.000
N3	-0.472	0.659	-0.020
C4	-1.416	-0.442	0.005
H5	1.456	1.367	0.019
H6	-0.805	1.606	0.059
H7	-2.415	-0.060	-0.210
H8	-1.139	-1.177	-0.753
H9	-1.422	-0.941	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2171	1.3533	2.4416	1.1046	2.0377	3.3214	2.6794	2.8399
O2	1.2171		2.2712	2.7939	2.0402	3.1483	3.8381	2.6666	2.9692
N3	1.3533	2.2712		1.4505	2.0544	1.0064	2.0803	2.0866	2.1121
C4	2.4416	2.7939	1.4505		3.3944	2.1375	1.0907	1.0917	1.0944
H5	1.1046	2.0402	2.0544	3.3944		2.2741	4.1320	3.7153	3.8120
H6	2.0377	3.1483	1.0064	2.1375	2.2741		2.3321	2.9180	2.7773
H7	3.3214	3.8381	2.0803	1.0907	4.1320	2.3321		1.7804	1.7821
H8	2.6794	2.6666	2.0866	1.0917	3.7153	2.9180	1.7804		1.7705
H9	2.8399	2.9692	2.1121	1.0944	3.8120	2.7773	1.7821	1.7705

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	121.068	C1	N3	H6	118.693
O2	C1	N3	124.066	O2	C1	H5	122.911
N3	C1	H5	113.022	N3	C4	H7	109.076
N3	C4	H8	109.518	N3	C4	H9	111.418
C4	N3	H6	119.819	H7	C4	H8	109.333
H7	C4	H9	109.291	H8	C4	H9	108.176

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.406
2	O	-0.482
3	N	-0.526
4	C	-0.230
5	H	0.088
6	H	0.285
7	H	0.137
8	H	0.182
9	H	0.140

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

	x	y	z	Total
	-2.860	2.592	0.041	3.860
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.105	2.575	0.001
y	2.575	-21.649	0.112
z	0.001	0.112	-24.426

Traceless
	x	y	z
x	-2.068	2.575	0.001
y	2.575	3.117	0.112
z	0.001	0.112	-1.049

Polar
3z²-r²	-2.098
x²-y²	-3.456
xy	2.575
xz	0.001
yz	0.112

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

	x	y	z
x	5.837	-0.125	-0.006
y	-0.125	4.829	-0.005
z	-0.006	-0.005	3.001

<r²> (average value of r²) Å²

<r²>	77.965
(<r²>)^1/2	8.830

	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**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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