CCCBDB calculation results Page

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

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/6-31+G**

	hartrees
Energy at 0K	-208.995835
Energy at 298.15K	-209.001910
HF Energy	-208.995835
Nuclear repulsion energy	119.352492

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3486	32.76
2	A'	3157	3015	13.80
3	A'	3056	2918	55.54
4	A'	2982	2847	81.90
5	A'	1823	1741	571.59
6	A'	1541	1471	25.70
7	A'	1496	1428	9.01
8	A'	1471	1404	5.30
9	A'	1397	1334	12.47
10	A'	1321	1262	103.74
11	A'	1181	1127	24.53
12	A'	1024	977	44.06
13	A'	618	590	14.97
14	A'	345	329	8.29
15	A"	3123	2982	22.52
16	A"	1487	1420	8.13
17	A"	1150	1098	0.36
18	A"	1039	992	1.87
19	A"	624	596	132.04
20	A"	207	197	0.58
21	A"	108	103	0.60

Unscaled Zero Point Vibrational Energy (zpe) 16399.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15658.5 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/6-31+G**

A	B	C
1.49483	0.14627	0.13669

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.755	0.000
O2	1.400	-1.232	0.000
N3	0.000	0.569	0.000
C4	-1.328	1.132	0.000
H5	-0.635	-1.382	0.000
H6	0.801	1.186	0.000
H7	-2.057	0.317	0.000
H8	-1.507	1.744	0.890
H9	-1.507	1.744	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2174	1.3540	2.4794	1.1082	2.0102	2.5702	3.1984	3.1984
O2	1.2174		2.2810	3.6096	2.0402	2.4906	3.7873	4.2538	4.2538
N3	1.3540	2.2810		1.4426	2.0518	1.0108	2.0720	2.1077	2.1077
C4	2.4794	3.6096	1.4426		2.6076	2.1301	1.0932	1.0952	1.0952
H5	1.1082	2.0402	2.0518	2.6076		2.9419	2.2148	3.3650	3.3650
H6	2.0102	2.4906	1.0108	2.1301	2.9419		2.9869	2.5357	2.5357
H7	2.5702	3.7873	2.0720	1.0932	2.2148	2.9869		1.7700	1.7700
H8	3.1984	4.2538	2.1077	1.0952	3.3650	2.5357	1.7700		1.7810
H9	3.1984	4.2538	2.1077	1.0952	3.3650	2.5357	1.7700	1.7810

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	124.860	C1	N3	H6	115.674
O2	C1	N3	124.933	O2	C1	H5	122.564
N3	C1	H5	112.503	N3	C4	H7	108.816
N3	C4	H8	111.578	N3	C4	H9	111.578
C4	N3	H6	119.466	H7	C4	H8	107.968
H7	C4	H9	107.968	H8	C4	H9	108.801

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.280
2	O	-0.501
3	N	-0.332
4	C	-0.404
5	H	0.115
6	H	0.328
7	H	0.167
8	H	0.173
9	H	0.173

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

	x	y	z	Total
	-3.310	2.942	0.000	4.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.011	4.365	0.000
y	4.365	-24.632	0.000
z	0.000	0.000	-25.116

Traceless
	x	y	z
x	-2.138	4.365	0.000
y	4.365	1.432	0.000
z	0.000	0.000	0.706

Polar
3z²-r²	1.411
x²-y²	-2.380
xy	4.365
xz	0.000
yz	0.000

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

	x	y	z
x	6.196	-1.240	0.000
y	-1.240	6.167	0.000
z	0.000	0.000	3.788

<r²> (average value of r²) Å²

<r²>	89.128
(<r²>)^1/2	9.441

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-208.995835
Energy at 298.15K	-209.001910
HF Energy	-208.995835
Nuclear repulsion energy	119.352492

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/6-31+G**

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

A	B	C
1.49483	0.14627	0.13669

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

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

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/6-31+G**

	hartrees
Energy at 0K	-208.997484
Energy at 298.15K	-209.003536
HF Energy	-208.997484
Nuclear repulsion energy	121.536140

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3518	32.08
2	A	3188	3043	0.32
3	A	3130	2989	23.87
4	A	3063	2924	44.41
5	A	3001	2865	107.56
6	A	1813	1731	401.76
7	A	1575	1503	119.73
8	A	1503	1435	10.33
9	A	1496	1428	26.18
10	A	1443	1378	20.20
11	A	1424	1360	4.77
12	A	1244	1188	62.54
13	A	1163	1110	23.05
14	A	1153	1101	0.72
15	A	1025	978	0.02
16	A	984	939	22.91
17	A	772	737	0.82
18	A	553	528	56.29
19	A	299	286	14.34
20	A	288	275	75.53
21	A	57	54	0.08

Unscaled Zero Point Vibrational Energy (zpe) 16429.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15686.7 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/6-31+G**

A	B	C
0.66581	0.20508	0.16161

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	0.437	0.003
O2	1.373	-0.671	0.000
N3	-0.472	0.656	-0.019
C4	-1.419	-0.441	0.005
H5	1.456	1.368	0.017
H6	-0.803	1.605	0.056
H7	-2.416	-0.056	-0.212
H8	-1.143	-1.178	-0.754
H9	-1.425	-0.940	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2202	1.3515	2.4431	1.1044	2.0335	3.3211	2.6826	2.8418
O2	1.2202		2.2726	2.8008	2.0402	3.1486	3.8443	2.6747	2.9765
N3	1.3515	2.2726		1.4493	2.0552	1.0074	2.0791	2.0861	2.1101
C4	2.4431	2.8008	1.4493		3.3960	2.1373	1.0911	1.0922	1.0949
H5	1.1044	2.0402	2.0552	3.3960		2.2710	4.1313	3.7181	3.8144
H6	2.0335	3.1486	1.0074	2.1373	2.2710		2.3307	2.9178	2.7775
H7	3.3211	3.8443	2.0791	1.0911	4.1313	2.3307		1.7813	1.7839
H8	2.6826	2.6747	2.0861	1.0922	3.7181	2.9178	1.7813		1.7716
H9	2.8418	2.9765	2.1101	1.0949	3.8144	2.7775	1.7839	1.7716

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	121.413	C1	N3	H6	118.367
O2	C1	N3	124.114	O2	C1	H5	122.650
N3	C1	H5	113.234	N3	C4	H7	109.038
N3	C4	H8	109.529	N3	C4	H9	111.312
C4	N3	H6	119.838	H7	C4	H8	109.349
H7	C4	H9	109.389	H8	C4	H9	108.198

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.252
2	O	-0.512
3	N	-0.325
4	C	-0.392
5	H	0.118
6	H	0.314
7	H	0.167
8	H	0.212
9	H	0.167

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

	x	y	z	Total
	-3.087	2.741	0.000	4.129
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.990	2.899	-0.000
y	2.899	-22.409	0.001
z	-0.000	0.001	-25.204

Traceless
	x	y	z
x	-2.183	2.899	-0.000
y	2.899	3.188	0.001
z	-0.000	0.001	-1.005

Polar
3z²-r²	-2.009
x²-y²	-3.581
xy	2.899
xz	-0.000
yz	0.001

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

	x	y	z
x	6.634	-0.247	0.000
y	-0.247	5.491	0.000
z	0.000	0.000	3.851

<r²> (average value of r²) Å²

<r²>	78.544
(<r²>)^1/2	8.863

	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/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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