CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-208.976724
Energy at 298.15K	-208.982790
HF Energy	-208.976724
Nuclear repulsion energy	119.410894

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3461	25.29
2	A'	3163	3008	15.36
3	A'	3062	2912	53.63
4	A'	2974	2828	95.23
5	A'	1863	1772	458.85
6	A'	1560	1484	21.04
7	A'	1513	1439	14.38
8	A'	1490	1417	5.89
9	A'	1415	1346	11.74
10	A'	1327	1262	93.44
11	A'	1192	1133	26.63
12	A'	1031	980	45.40
13	A'	621	591	16.09
14	A'	348	331	8.52
15	A"	3124	2971	30.66
16	A"	1510	1436	6.67
17	A"	1162	1105	0.26
18	A"	1049	997	0.08
19	A"	627	597	139.31
20	A"	208	197	1.48
21	A"	102	97	1.13

Unscaled Zero Point Vibrational Energy (zpe) 16489.4 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15681.4 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/6-31G*

A	B	C
1.49915	0.14630	0.13675

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.758	0.000
O2	1.395	-1.236	0.000
N3	0.000	0.569	0.000
C4	-1.323	1.136	0.000
H5	-0.643	-1.375	0.000
H6	0.804	1.183	0.000
H7	-2.054	0.322	0.000
H8	-1.502	1.751	0.890
H9	-1.502	1.751	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2135	1.3562	2.4816	1.1099	2.0103	2.5711	3.2032	3.2032
O2	1.2135		2.2810	3.6078	2.0432	2.4895	3.7843	4.2549	4.2549
N3	1.3562	2.2810		1.4399	2.0476	1.0111	2.0686	2.1084	2.1084
C4	2.4816	3.6078	1.4399		2.6018	2.1275	1.0939	1.0963	1.0963
H5	1.1099	2.0432	2.0476	2.6018		2.9385	2.2066	3.3614	3.3614
H6	2.0103	2.4895	1.0111	2.1275	2.9385		2.9842	2.5361	2.5361
H7	2.5711	3.7843	2.0686	1.0939	2.2066	2.9842		1.7714	1.7714
H8	3.2032	4.2549	2.1084	1.0963	3.3614	2.5361	1.7714		1.7806
H9	3.2032	4.2549	2.1084	1.0963	3.3614	2.5361	1.7714	1.7806

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	125.101	C1	N3	H6	115.473
O2	C1	N3	125.061	O2	C1	H5	123.072
N3	C1	H5	111.867	N3	C4	H7	108.681
N3	C4	H8	111.756	N3	C4	H9	111.756
C4	N3	H6	119.426	H7	C4	H8	107.952
H7	C4	H9	107.952	H8	C4	H9	108.601

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.356
2	O	-0.469
3	N	-0.561
4	C	-0.373
5	H	0.118
6	H	0.356
7	H	0.194
8	H	0.190
9	H	0.190

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

	x	y	z	Total
	-2.907	2.781	0.000	4.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.873	3.934	0.000
y	3.934	-24.021	0.000
z	0.000	0.000	-24.485

Traceless
	x	y	z
x	-1.620	3.934	0.000
y	3.934	1.158	0.000
z	0.000	0.000	0.462

Polar
3z²-r²	0.924
x²-y²	-1.852
xy	3.934
xz	0.000
yz	0.000

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

	x	y	z
x	5.391	-1.049	0.000
y	-1.049	5.507	0.000
z	0.000	0.000	2.961

<r²> (average value of r²) Å²

<r²>	88.606
(<r²>)^1/2	9.413

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-208.976724
Energy at 298.15K	-208.982790
HF Energy	-208.976724
Nuclear repulsion energy	119.410894

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G*

A	B	C
1.49915	0.14630	0.13675

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

Geometric Data calculated at HSEh1PBE/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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-208.978397
Energy at 298.15K	-208.984484
HF Energy	-208.978397
Nuclear repulsion energy	121.670241

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3671	3491	24.29
2	A	3199	3042	0.60
3	A	3133	2980	30.73
4	A	3070	2920	43.60
5	A	2994	2848	121.98
6	A	1850	1759	317.60
7	A	1588	1510	99.05
8	A	1528	1453	8.61
9	A	1520	1445	37.31
10	A	1458	1387	20.95
11	A	1440	1370	2.16
12	A	1251	1190	69.23
13	A	1172	1114	23.78
14	A	1166	1109	0.55
15	A	1030	979	0.83
16	A	995	946	19.92
17	A	779	741	0.46
18	A	546	519	52.55
19	A	303	288	14.04
20	A	274	260	83.30
21	A	88	84	0.08

Unscaled Zero Point Vibrational Energy (zpe) 16527.1 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 15717.3 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 HSEh1PBE/6-31G*

A	B	C
0.66588	0.20593	0.16213

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.436	0.004
O2	1.369	-0.670	-0.000
N3	-0.473	0.658	-0.021
C4	-1.413	-0.443	0.005
H5	1.451	1.370	0.018
H6	-0.809	1.605	0.058
H7	-2.412	-0.063	-0.215
H8	-1.130	-1.179	-0.751
H9	-1.420	-0.940	0.981

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2175	1.3513	2.4363	1.1057	2.0376	3.3173	2.6713	2.8367
O2	1.2175		2.2705	2.7907	2.0419	3.1493	3.8356	2.6579	2.9691
N3	1.3513	2.2705		1.4470	2.0522	1.0078	2.0782	2.0827	2.1104
C4	2.4363	2.7907	1.4470		3.3893	2.1352	1.0917	1.0927	1.0957
H5	1.1057	2.0419	2.0522	3.3893		2.2721	4.1275	3.7080	3.8093
H6	2.0376	3.1493	1.0078	2.1352	2.2721		2.3302	2.9166	2.7756
H7	3.3173	3.8356	2.0782	1.0917	4.1275	2.3302		1.7825	1.7845
H8	2.6713	2.6579	2.0827	1.0927	3.7080	2.9166	1.7825		1.7725
H9	2.8367	2.9691	2.1104	1.0957	3.8093	2.7756	1.7845	1.7725

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	121.023	C1	N3	H6	118.753
O2	C1	N3	124.147	O2	C1	H5	122.953
N3	C1	H5	112.897	N3	C4	H7	109.087
N3	C4	H8	109.391	N3	C4	H9	111.447
C4	N3	H6	119.801	H7	C4	H8	109.371
H7	C4	H9	109.335	H8	C4	H9	108.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.348
2	O	-0.466
3	N	-0.572
4	C	-0.379
5	H	0.125
6	H	0.348
7	H	0.183
8	H	0.229
9	H	0.183

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

	x	y	z	Total
	-2.868	2.551	-0.000	3.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.174	2.426	0.000
y	2.426	-21.688	-0.001
z	0.000	-0.001	-24.504

Traceless
	x	y	z
x	-2.078	2.426	0.000
y	2.426	3.151	-0.001
z	0.000	-0.001	-1.073

Polar
3z²-r²	-2.147
x²-y²	-3.486
xy	2.426
xz	0.000
yz	-0.001

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

	x	y	z
x	5.874	-0.108	0.000
y	-0.108	4.800	0.000
z	0.000	0.000	2.947

<r²> (average value of r²) Å²

<r²>	77.884
(<r²>)^1/2	8.825

	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/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)