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	-209.130722
Energy at 298.15K	-209.136624
HF Energy	-209.130722
Nuclear repulsion energy	119.288041

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'	3660	3472	26.86
2	A'	3166	3003	17.67
3	A'	3067	2909	52.58
4	A'	2986	2832	93.76
5	A'	1869	1773	472.35
6	A'	1562	1482	25.97
7	A'	1518	1440	14.00
8	A'	1505	1428	6.58
9	A'	1421	1348	11.59
10	A'	1330	1262	99.71
11	A'	1196	1134	28.85
12	A'	1037	983	46.47
13	A'	623	591	15.87
14	A'	354	335	8.78
15	A"	3132	2971	32.05
16	A"	1520	1441	6.74
17	A"	1163	1103	0.42
18	A"	1061	1007	0.02
19	A"	623	591	145.41
20	A"	197	187	1.65
21	A"	18	17	0.91

Unscaled Zero Point Vibrational Energy (zpe) 16502.6 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 15652.7 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
1.49569	0.14592	0.13640

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	0.280	-0.761	0.000
O2	1.397	-1.234	0.000
N3	0.000	0.568	0.000
C4	-1.327	1.139	0.000
H5	-0.638	-1.382	0.000
H6	0.802	1.183	0.000
H7	-2.061	0.327	0.000
H8	-1.500	1.752	0.891
H9	-1.500	1.752	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2133	1.3584	2.4884	1.1084	2.0132	2.5815	3.2061	3.2061
O2	1.2133		2.2807	3.6130	2.0407	2.4899	3.7943	4.2554	4.2554
N3	1.3584	2.2807		1.4445	2.0519	1.0107	2.0747	2.1086	2.1086
C4	2.4884	3.6130	1.4445		2.6131	2.1296	1.0936	1.0954	1.0954
H5	1.1084	2.0407	2.0519	2.6131		2.9419	2.2240	3.3703	3.3703
H6	2.0132	2.4899	1.0107	2.1296	2.9419		2.9878	2.5334	2.5334
H7	2.5815	3.7943	2.0747	1.0936	2.2240	2.9878		1.7711	1.7711
H8	3.2061	4.2554	2.1086	1.0954	3.3703	2.5334	1.7711		1.7818
H9	3.2061	4.2554	2.1086	1.0954	3.3703	2.5334	1.7711	1.7818

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	125.160	C1	N3	H6	115.589
O2	C1	N3	124.858	O2	C1	H5	122.970
N3	C1	H5	112.172	N3	C4	H7	108.865
N3	C4	H8	111.495	N3	C4	H9	111.495
C4	N3	H6	119.251	H7	C4	H8	108.011
H7	C4	H9	108.011	H8	C4	H9	108.842

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.364
2	O	-0.477
3	N	-0.567
4	C	-0.355
5	H	0.118
6	H	0.357
7	H	0.189
8	H	0.186
9	H	0.186

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

	x	y	z	Total
	-2.992	2.784	0.000	4.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.894	4.011	0.000
y	4.011	-23.933	0.000
z	0.000	0.000	-24.428

Traceless
	x	y	z
x	-1.714	4.011	0.000
y	4.011	1.228	0.000
z	0.000	0.000	0.485

Polar
3z²-r²	0.970
x²-y²	-1.961
xy	4.011
xz	0.000
yz	0.000

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

	x	y	z
x	5.329	-1.008	0.000
y	-1.008	5.439	0.000
z	0.000	0.000	2.965

<r²> (average value of r²) Å²

<r²>	88.763
(<r²>)^1/2	9.421

Conformer 2 ()

Jump to S1C1 S1C3

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

	hartrees
Energy at 0K	-209.130722
Energy at 298.15K	-209.136624
HF Energy	-209.130722
Nuclear repulsion energy	119.288041

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
1.49569	0.14592	0.13640

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	-209.132345
Energy at 298.15K	-209.138419
HF Energy	-209.132345
Nuclear repulsion energy	121.507857

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	3688	3498	26.47
2	A	3206	3041	1.21
3	A	3140	2979	32.53
4	A	3075	2916	44.78
5	A	3001	2847	121.99
6	A	1857	1762	327.41
7	A	1595	1513	106.79
8	A	1538	1459	9.53
9	A	1533	1454	40.87
10	A	1478	1402	18.05
11	A	1449	1374	4.33
12	A	1258	1194	72.85
13	A	1183	1123	13.72
14	A	1177	1116	8.98
15	A	1038	984	1.07
16	A	995	944	19.98
17	A	783	743	1.16
18	A	538	510	53.30
19	A	309	293	13.69
20	A	268	254	87.79
21	A	80	76	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16594.3 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 15739.7 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
0.66573	0.20490	0.16149

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	0.862	0.435	0.003
O2	1.371	-0.670	0.000
N3	-0.473	0.658	-0.021
C4	-1.417	-0.442	0.005
H5	1.456	1.367	0.019
H6	-0.807	1.605	0.060
H7	-2.417	-0.058	-0.208
H8	-1.142	-1.176	-0.756
H9	-1.421	-0.942	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2171	1.3537	2.4429	1.1046	2.0391	3.3227	2.6820	2.8394
O2	1.2171		2.2725	2.7977	2.0390	3.1503	3.8425	2.6729	2.9708
N3	1.3537	2.2725		1.4505	2.0550	1.0076	2.0801	2.0867	2.1117
C4	2.4429	2.7977	1.4505		3.3954	2.1374	1.0916	1.0923	1.0952
H5	1.1046	2.0390	2.0550	3.3954		2.2755	4.1325	3.7174	3.8115
H6	2.0391	3.1503	1.0076	2.1374	2.2755		2.3300	2.9181	2.7770
H7	3.3227	3.8425	2.0801	1.0916	4.1325	2.3300		1.7820	1.7842
H8	2.6820	2.6729	2.0867	1.0923	3.7174	2.9181	1.7820		1.7728
H9	2.8394	2.9708	2.1117	1.0952	3.8115	2.7770	1.7842	1.7728

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	121.148	C1	N3	H6	118.705
O2	C1	N3	124.163	O2	C1	H5	122.796
N3	C1	H5	113.039	N3	C4	H7	109.003
N3	C4	H8	109.482	N3	C4	H9	111.335
C4	N3	H6	119.715	H7	C4	H8	109.365
H7	C4	H9	109.357	H8	C4	H9	108.273

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.355
2	O	-0.474
3	N	-0.578
4	C	-0.361
5	H	0.127
6	H	0.348
7	H	0.178
8	H	0.225
9	H	0.180

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

	x	y	z	Total
	-2.884	2.603	0.047	3.886
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.111	2.560	-0.001
y	2.560	-21.617	0.127
z	-0.001	0.127	-24.452

Traceless
	x	y	z
x	-2.076	2.560	-0.001
y	2.560	3.165	0.127
z	-0.001	0.127	-1.088

Polar
3z²-r²	-2.177
x²-y²	-3.494
xy	2.560
xz	-0.001
yz	0.127

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

	x	y	z
x	5.777	-0.139	-0.006
y	-0.139	4.764	-0.005
z	-0.006	-0.005	2.951

<r²> (average value of r²) Å²

<r²>	78.085
(<r²>)^1/2	8.837

	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)