CCCBDB calculation results Page

using model chemistry: PBEPBE/Def2TZVPP

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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-209.042030
Energy at 298.15K	-209.048048
HF Energy	-209.042030
Nuclear repulsion energy	118.751950

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3470	18.81
2	A'	3050	3013	11.95
3	A'	2956	2920	53.31
4	A'	2832	2798	95.40
5	A'	1739	1718	440.65
6	A'	1481	1463	15.91
7	A'	1429	1412	3.62
8	A'	1410	1393	6.15
9	A'	1342	1326	10.04
10	A'	1265	1250	85.65
11	A'	1129	1115	23.90
12	A'	981	969	41.57
13	A'	596	589	12.20
14	A'	332	328	7.45
15	A"	3008	2972	24.40
16	A"	1431	1414	5.54
17	A"	1109	1095	0.10
18	A"	990	978	3.17
19	A"	609	601	97.27
20	A"	208	205	0.63
21	A"	117	115	0.29

Unscaled Zero Point Vibrational Energy (zpe) 15762.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15571.3 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 PBEPBE/Def2TZVPP

A	B	C
1.48041	0.14477	0.13528

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.756	0.000
O2	1.408	-1.239	0.000
N3	0.000	0.577	0.000
C4	-1.340	1.132	0.000
H5	-0.639	-1.378	0.000
H6	0.799	1.205	0.000
H7	-2.060	0.304	0.000
H8	-1.527	1.745	0.893
H9	-1.527	1.745	-0.893

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2183	1.3640	2.4938	1.1168	2.0262	2.5773	3.2177	3.2177
O2	1.2183		2.2971	3.6290	2.0513	2.5180	3.7955	4.2795	4.2795
N3	1.3640	2.2971		1.4505	2.0566	1.0159	2.0780	2.1202	2.1202
C4	2.4938	3.6290	1.4505		2.6062	2.1399	1.0971	1.0996	1.0996
H5	1.1168	2.0513	2.0566	2.6062		2.9559	2.2023	3.3679	3.3679
H6	2.0262	2.5180	1.0159	2.1399	2.9559		2.9971	2.5491	2.5491
H7	2.5773	3.7955	2.0780	1.0971	2.2023	2.9971		1.7774	1.7774
H8	3.2177	4.2795	2.1202	1.0996	3.3679	2.5491	1.7774		1.7865
H9	3.2177	4.2795	2.1202	1.0996	3.3679	2.5491	1.7774	1.7865

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	124.733	C1	N3	H6	115.952
O2	C1	N3	125.543	O2	C1	H5	122.854
N3	C1	H5	111.602	N3	C4	H7	108.512
N3	C4	H8	111.748	N3	C4	H9	111.748
C4	N3	H6	119.315	H7	C4	H8	108.023
H7	C4	H9	108.023	H8	C4	H9	108.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.113
2	O	-0.307
3	N	-0.117
4	C	-0.168
5	H	0.024
6	H	0.161
7	H	0.084
8	H	0.105
9	H	0.105

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

	x	y	z	Total
	-2.956	2.861	0.000	4.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.815	3.932	0.000
y	3.932	-24.708	0.000
z	0.000	0.000	-25.022

Traceless
	x	y	z
x	-1.950	3.932	0.000
y	3.932	1.210	0.000
z	0.000	0.000	0.740

Polar
3z²-r²	1.481
x²-y²	-2.107
xy	3.932
xz	0.000
yz	0.000

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

	x	y	z
x	6.679	-1.223	0.000
y	-1.223	6.695	0.000
z	0.000	0.000	4.076

<r²> (average value of r²) Å²

<r²>	89.832
(<r²>)^1/2	9.478

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-209.042030
Energy at 298.15K	-209.048048
HF Energy	-209.042030
Nuclear repulsion energy	118.751950

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 PBEPBE/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/Def2TZVPP

A	B	C
1.48041	0.14477	0.13528

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-209.043519
Energy at 298.15K	-209.049514
HF Energy	-209.043519
Nuclear repulsion energy	120.891807

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3501	16.00
2	A	3077	3040	0.73
3	A	3022	2985	23.78
4	A	2967	2931	43.29
5	A	2853	2819	119.32
6	A	1730	1709	301.76
7	A	1505	1487	75.88
8	A	1447	1430	6.75
9	A	1438	1420	26.53
10	A	1385	1368	18.69
11	A	1368	1352	3.16
12	A	1187	1172	60.23
13	A	1117	1104	22.46
14	A	1111	1098	0.53
15	A	970	958	0.46
16	A	941	930	18.96
17	A	744	735	0.17
18	A	538	531	38.46
19	A	286	282	13.22
20	A	270	267	56.39
21	A	80	79	0.11

Unscaled Zero Point Vibrational Energy (zpe) 15790.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15599.2 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 PBEPBE/Def2TZVPP

A	B	C
0.66199	0.20220	0.15962

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.431	0.007
O2	1.401	-0.665	-0.001
N3	-0.477	0.650	-0.023
C4	-1.441	-0.439	0.005
H5	1.443	1.387	0.017
H6	-0.807	1.604	0.064
H7	-2.411	-0.076	-0.353
H8	-1.095	-1.245	-0.651
H9	-1.566	-0.853	1.017

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2192	1.3625	2.4670	1.1157	2.0455	3.3367	2.6638	2.9307
O2	1.2192		2.2930	2.8511	2.0526	3.1671	3.8732	2.6441	3.1423
N3	1.3625	2.2930		1.4548	2.0566	1.0130	2.0918	2.0905	2.1275
C4	2.4670	2.8511	1.4548		3.4133	2.1395	1.0959	1.0958	1.1001
H5	1.1157	2.0526	2.0566	3.4133		2.2613	4.1384	3.7172	3.8818
H6	2.0455	3.1671	1.0130	2.1395	2.2613		2.3589	2.9516	2.7418
H7	3.3367	3.8732	2.0918	1.0959	4.1384	2.3589		1.7854	1.7875
H8	2.6638	2.6441	2.0905	1.0958	3.7172	2.9516	1.7854		1.7771
H9	2.9307	3.1423	2.1275	1.1001	3.8818	2.7418	1.7875	1.7771

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	122.212	C1	N3	H6	118.136
O2	C1	N3	125.193	O2	C1	H5	123.003
N3	C1	H5	111.790	N3	C4	H7	109.380
N3	C4	H8	109.280	N3	C4	H9	112.005
C4	N3	H6	119.126	H7	C4	H8	109.105
H7	C4	H9	108.970	H8	C4	H9	108.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.126
2	O	-0.322
3	N	-0.141
4	C	-0.170
5	H	0.037
6	H	0.155
7	H	0.102
8	H	0.110
9	H	0.102

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

	x	y	z	Total
	-2.985	2.466	0.000	3.872
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.938	2.441	0.000
y	2.441	-22.652	0.001
z	0.000	0.001	-25.059

Traceless
	x	y	z
x	-2.083	2.441	0.000
y	2.441	2.847	0.001
z	0.000	0.001	-0.764

Polar
3z²-r²	-1.529
x²-y²	-3.286
xy	2.441
xz	0.000
yz	0.001

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

	x	y	z
x	7.200	-0.054	-0.000
y	-0.054	5.973	-0.000
z	-0.000	-0.000	4.087

<r²> (average value of r²) Å²

<r²>	79.323
(<r²>)^1/2	8.906

	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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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