CCCBDB calculation results Page

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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 HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.062104
Energy at 298.15K	-209.068196
HF Energy	-209.062104
Nuclear repulsion energy	119.801894

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 HSEh1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3491	30.34
2	A'	3133	3013	11.98
3	A'	3039	2923	51.79
4	A'	2944	2832	78.48
5	A'	1809	1740	546.96
6	A'	1534	1475	22.42
7	A'	1487	1430	6.64
8	A'	1462	1406	5.33
9	A'	1392	1339	11.08
10	A'	1316	1265	108.59
11	A'	1175	1130	23.28
12	A'	1018	980	41.94
13	A'	619	595	13.90
14	A'	345	332	7.99
15	A"	3096	2978	21.85
16	A"	1479	1423	6.76
17	A"	1150	1106	0.34
18	A"	1042	1003	1.81
19	A"	620	597	110.70
20	A"	207	199	0.35
21	A"	110	106	0.37

Unscaled Zero Point Vibrational Energy (zpe) 16303.5 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 15680.7 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
1.50296	0.14741	0.13773

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.750	0.000
O2	1.397	-1.223	0.000
N3	0.000	0.569	0.000
C4	-1.329	1.121	0.000
H5	-0.630	-1.376	0.000
H6	0.794	1.189	0.000
H7	-2.049	0.302	0.000
H8	-1.512	1.731	0.887
H9	-1.512	1.731	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2095	1.3499	2.4703	1.1070	2.0056	2.5592	3.1890	3.1890
O2	1.2095		2.2725	3.5951	2.0327	2.4864	3.7685	4.2398	4.2398
N3	1.3499	2.2725		1.4388	2.0441	1.0074	2.0661	2.1031	2.1031
C4	2.4703	3.5951	1.4388		2.5923	2.1240	1.0901	1.0922	1.0922
H5	1.1070	2.0327	2.0441	2.5923		2.9333	2.1973	3.3488	3.3488
H6	2.0056	2.4864	1.0074	2.1240	2.9333		2.9779	2.5296	2.5296
H7	2.5592	3.7685	2.0661	1.0901	2.1973	2.9779		1.7652	1.7652
H8	3.1890	4.2398	2.1031	1.0922	3.3488	2.5296	1.7652		1.7746
H9	3.1890	4.2398	2.1031	1.0922	3.3488	2.5296	1.7652	1.7746

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	124.682	C1	N3	H6	115.842
O2	C1	N3	125.134	O2	C1	H5	122.630
N3	C1	H5	112.237	N3	C4	H7	108.789
N3	C4	H8	111.658	N3	C4	H9	111.658
C4	N3	H6	119.476	H7	C4	H8	107.973
H7	C4	H9	107.973	H8	C4	H9	108.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	O	-0.593
3	N	0.019
4	C	-0.648
5	H	0.444
6	H	0.076
7	H	0.296
8	H	0.254
9	H	0.254

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

	x	y	z	Total
	-3.161	2.855	0.000	4.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.003	4.226	0.000
y	4.226	-24.547	0.000
z	0.000	0.000	-24.868

Traceless
	x	y	z
x	-2.295	4.226	0.000
y	4.226	1.388	0.000
z	0.000	0.000	0.907

Polar
3z²-r²	1.814
x²-y²	-2.455
xy	4.226
xz	0.000
yz	0.000

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

	x	y	z
x	6.754	-1.170	0.000
y	-1.170	6.640	0.000
z	0.000	0.000	4.348

<r²> (average value of r²) Å²

<r²>	88.517
(<r²>)^1/2	9.408

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.062104
Energy at 298.15K	-209.068196
HF Energy	-209.062104
Nuclear repulsion energy	119.801894

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 HSEh1PBE/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/aug-cc-pVTZ

A	B	C
1.50296	0.14741	0.13773

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.063892
Energy at 298.15K	-209.069960
HF Energy	-209.063892
Nuclear repulsion energy	121.943446

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 HSEh1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3528	29.37
2	A	3162	3042	0.33
3	A	3105	2986	21.99
4	A	3047	2931	42.96
5	A	2963	2850	100.74
6	A	1800	1732	376.48
7	A	1565	1505	111.13
8	A	1495	1438	7.45
9	A	1489	1432	24.00
10	A	1436	1381	18.46
11	A	1420	1366	4.13
12	A	1238	1190	66.63
13	A	1160	1115	21.83
14	A	1152	1108	0.79
15	A	1030	991	0.04
16	A	977	939	22.51
17	A	772	742	0.81
18	A	553	531	42.77
19	A	298	287	13.96
20	A	285	274	63.31
21	A	62	59	0.26

Unscaled Zero Point Vibrational Energy (zpe) 16337.1 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 15713.0 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 HSEh1PBE/aug-cc-pVTZ

A	B	C
0.67248	0.20591	0.16247

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.434	0.003
O2	1.366	-0.670	0.000
N3	-0.468	0.654	-0.019
C4	-1.416	-0.438	0.004
H5	1.454	1.362	0.017
H6	-0.794	1.600	0.056
H7	-2.410	-0.050	-0.210
H8	-1.145	-1.173	-0.752
H9	-1.424	-0.936	0.976

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2137	1.3466	2.4374	1.1018	2.0247	3.3122	2.6777	2.8356
O2	1.2137		2.2622	2.7922	2.0332	3.1339	3.8324	2.6692	2.9684
N3	1.3466	2.2622		1.4463	2.0481	1.0034	2.0741	2.0815	2.1056
C4	2.4374	2.7922	1.4463		3.3874	2.1315	1.0880	1.0889	1.0915
H5	1.1018	2.0332	2.0481	3.3874		2.2604	4.1194	3.7105	3.8055
H6	2.0247	3.1339	1.0034	2.1315	2.2604		2.3247	2.9097	2.7706
H7	3.3122	3.8324	2.0741	1.0880	4.1194	2.3247		1.7762	1.7783
H8	2.6777	2.6692	2.0815	1.0889	3.7105	2.9097	1.7762		1.7656
H9	2.8356	2.9684	2.1056	1.0915	3.8055	2.7706	1.7783	1.7656

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	121.509	C1	N3	H6	118.259
O2	C1	N3	124.077	O2	C1	H5	122.751
N3	C1	H5	113.170	N3	C4	H7	109.032
N3	C4	H8	109.567	N3	C4	H9	111.361
C4	N3	H6	119.851	H7	C4	H8	109.357
H7	C4	H9	109.354	H8	C4	H9	108.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.082
2	O	-0.584
3	N	0.001
4	C	-0.667
5	H	0.446
6	H	0.047
7	H	0.248
8	H	0.344
9	H	0.248

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

	x	y	z	Total
	-2.988	2.609	0.000	3.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.885	2.728	0.000
y	2.728	-22.544	0.000
z	0.000	0.000	-24.945

Traceless
	x	y	z
x	-2.141	2.728	0.000
y	2.728	2.871	0.000
z	0.000	0.000	-0.730

Polar
3z²-r²	-1.461
x²-y²	-3.341
xy	2.728
xz	0.000
yz	0.000

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

	x	y	z
x	7.149	-0.076	0.000
y	-0.076	6.044	0.000
z	0.000	0.000	4.389

<r²> (average value of r²) Å²

<r²>	78.168
(<r²>)^1/2	8.841

	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: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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