CCCBDB calculation results Page

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

	hartrees
Energy at 0K	-208.948992
Energy at 298.15K	-208.954983
HF Energy	-208.948992
Nuclear repulsion energy	118.298660

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3452	13.95
2	A'	3069	3019	14.14
3	A'	2971	2922	56.89
4	A'	2849	2802	106.30
5	A'	1783	1754	376.16
6	A'	1508	1483	15.54
7	A'	1449	1425	7.99
8	A'	1436	1413	6.77
9	A'	1363	1340	11.83
10	A'	1274	1253	73.88
11	A'	1143	1124	27.58
12	A'	991	975	43.94
13	A'	596	587	14.05
14	A'	334	328	7.68
15	A"	3026	2976	31.32
16	A"	1462	1438	6.27
17	A"	1120	1102	0.05
18	A"	990	974	1.02
19	A"	608	598	119.49
20	A"	208	205	1.69
21	A"	106	105	1.31

Unscaled Zero Point Vibrational Energy (zpe) 15898.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15636.1 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 PBEPBEultrafine/6-31G*

A	B	C
1.47571	0.14350	0.13416

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.767	0.000
O2	1.405	-1.254	0.000
N3	0.000	0.574	0.000
C4	-1.330	1.153	0.000
H5	-0.661	-1.379	0.000
H6	0.814	1.191	0.000
H7	-2.067	0.333	0.000
H8	-1.508	1.773	0.897
H9	-1.508	1.773	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2270	1.3697	2.5046	1.1210	2.0292	2.5904	3.2326	3.2326
O2	1.2270		2.3054	3.6429	2.0693	2.5146	3.8170	4.2958	4.2958
N3	1.3697	2.3054		1.4504	2.0617	1.0208	2.0808	2.1255	2.1255
C4	2.5046	3.6429	1.4504		2.6188	2.1440	1.1024	1.1052	1.1052
H5	1.1210	2.0693	2.0617	2.6188		2.9623	2.2153	3.3850	3.3850
H6	2.0292	2.5146	1.0208	2.1440	2.9623		3.0055	2.5568	2.5568
H7	2.5904	3.8170	2.0808	1.1024	2.2153	3.0055		1.7863	1.7863
H8	3.2326	4.2958	2.1255	1.1052	3.3850	2.5568	1.7863		1.7946
H9	3.2326	4.2958	2.1255	1.1052	3.3850	2.5568	1.7863	1.7946

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	125.252	C1	N3	H6	115.405
O2	C1	N3	125.107	O2	C1	H5	123.539
N3	C1	H5	111.354	N3	C4	H7	108.425
N3	C4	H8	111.840	N3	C4	H9	111.840
C4	N3	H6	119.344	H7	C4	H8	108.020
H7	C4	H9	108.020	H8	C4	H9	108.555

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.307
2	O	-0.428
3	N	-0.488
4	C	-0.362
5	H	0.099
6	H	0.330
7	H	0.184
8	H	0.179
9	H	0.179

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

	x	y	z	Total
	-2.721	2.790	0.000	3.897
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.736	3.689	0.000
y	3.689	-24.090	0.000
z	0.000	0.000	-24.556

Traceless
	x	y	z
x	-1.413	3.689	0.000
y	3.689	1.056	0.000
z	0.000	0.000	0.357

Polar
3z²-r²	0.714
x²-y²	-1.646
xy	3.689
xz	0.000
yz	0.000

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

	x	y	z
x	5.681	-1.149	0.000
y	-1.149	5.860	0.000
z	0.000	0.000	3.019

<r²> (average value of r²) Å²

<r²>	89.987
(<r²>)^1/2	9.486

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-208.948992
Energy at 298.15K	-208.954983
HF Energy	-208.948992
Nuclear repulsion energy	118.298660

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 PBEPBEultrafine/6-31G*

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

A	B	C
1.47571	0.14350	0.13416

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

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

	hartrees
Energy at 0K	-208.950488
Energy at 298.15K	-208.956494
HF Energy	-208.950488
Nuclear repulsion energy	120.550007

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3475	11.58
2	A	3102	3051	0.90
3	A	3038	2988	30.29
4	A	2981	2931	46.04
5	A	2873	2825	132.88
6	A	1770	1741	259.90
7	A	1525	1499	60.16
8	A	1480	1455	7.86
9	A	1466	1441	41.99
10	A	1404	1381	20.31
11	A	1387	1364	2.18
12	A	1197	1178	64.22
13	A	1128	1110	24.21
14	A	1125	1106	0.32
15	A	968	952	0.05
16	A	957	941	17.27
17	A	750	738	0.02
18	A	531	522	45.64
19	A	290	285	13.00
20	A	257	253	72.73
21	A	101	100	0.34

Unscaled Zero Point Vibrational Energy (zpe) 15930.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15668.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.65458	0.20201	0.15911

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.441	0.005
O2	1.390	-0.674	-0.001
N3	-0.481	0.660	-0.020
C4	-1.428	-0.447	0.005
H5	1.453	1.392	0.016
H6	-0.822	1.616	0.056
H7	-2.436	-0.066	-0.219
H8	-1.142	-1.191	-0.755
H9	-1.438	-0.950	0.988

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2316	1.3650	2.4607	1.1173	2.0577	3.3484	2.6978	2.8662
O2	1.2316		2.2975	2.8270	2.0670	3.1842	3.8794	2.6922	3.0088
N3	1.3650	2.2975		1.4579	2.0675	1.0179	2.0952	2.0992	2.1280
C4	2.4607	2.8270	1.4579		3.4181	2.1515	1.1000	1.1013	1.1044
H5	1.1173	2.0670	2.0675	3.4181		2.2859	4.1595	3.7421	3.8460
H6	2.0577	3.1842	1.0179	2.1515	2.2859		2.3476	2.9401	2.7993
H7	3.3484	3.8794	2.0952	1.1000	4.1595	2.3476		1.7961	1.7977
H8	2.6978	2.6922	2.0992	1.1013	3.7421	2.9401	1.7961		1.7844
H9	2.8662	3.0088	2.1280	1.1044	3.8460	2.7993	1.7977	1.7844

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	121.274	C1	N3	H6	118.701
O2	C1	N3	124.368	O2	C1	H5	123.212
N3	C1	H5	112.413	N3	C4	H7	109.190
N3	C4	H8	109.433	N3	C4	H9	111.555
C4	N3	H6	119.623	H7	C4	H8	109.365
H7	C4	H9	109.272	H8	C4	H9	107.994

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.302
2	O	-0.425
3	N	-0.500
4	C	-0.366
5	H	0.105
6	H	0.323
7	H	0.173
8	H	0.214
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
	-2.866	2.386	-0.000	3.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.170	2.144	0.000
y	2.144	-21.835	-0.000
z	0.000	-0.000	-24.569

Traceless
	x	y	z
x	-1.968	2.144	0.000
y	2.144	3.035	-0.000
z	0.000	-0.000	-1.067

Polar
3z²-r²	-2.133
x²-y²	-3.335
xy	2.144
xz	0.000
yz	-0.000

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

	x	y	z
x	6.263	-0.064	0.000
y	-0.064	5.055	-0.000
z	0.000	-0.000	3.003

<r²> (average value of r²) Å²

<r²>	79.094
(<r²>)^1/2	8.893

	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: PBEPBEultrafine/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)