CCCBDB calculation results Page

using model chemistry: BLYP/STO-3G

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 BLYP/STO-3G

	hartrees
Energy at 0K	-206.356588
Energy at 298.15K
HF Energy	-206.356588
Nuclear repulsion energy	114.342955

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3329	4.49
2	A'	3349	3099	1.34
3	A'	3161	2924	19.27
4	A'	3032	2805	39.43
5	A'	1797	1663	125.83
6	A'	1634	1512	6.87
7	A'	1529	1415	12.55
8	A'	1488	1377	1.66
9	A'	1396	1291	2.00
10	A'	1223	1132	53.49
11	A'	1151	1065	32.33
12	A'	991	917	39.90
13	A'	556	515	4.71
14	A'	306	283	2.72
15	A"	3294	3048	7.11
16	A"	1601	1481	5.43
17	A"	1153	1067	1.02
18	A"	924	855	5.18
19	A"	466	431	94.54
20	A"	186	172	2.87
21	A"	111i	103i	14.67

Unscaled Zero Point Vibrational Energy (zpe) 16361.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15137.9 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 BLYP/STO-3G

A	B	C
1.38305	0.13341	0.12465

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.812	0.000
O2	1.452	-1.308	0.000
N3	0.000	0.605	0.000
C4	-1.374	1.199	0.000
H5	-0.696	-1.382	0.000
H6	0.815	1.273	0.000
H7	-2.107	0.363	0.000
H8	-1.550	1.828	0.906
H9	-1.550	1.828	-0.906

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2666	1.4453	2.6079	1.1363	2.1502	2.6668	3.3409	3.3409
O2	1.2666		2.4018	3.7780	2.1493	2.6586	3.9321	4.4348	4.4348
N3	1.4453	2.4018		1.4972	2.1051	1.0534	2.1212	2.1722	2.1722
C4	2.6079	3.7780	1.4972		2.6681	2.1902	1.1116	1.1167	1.1167
H5	1.1363	2.1493	2.1051	2.6681		3.0543	2.2440	3.4426	3.4426
H6	2.1502	2.6586	1.0534	2.1902	3.0543		3.0602	2.5921	2.5921
H7	2.6668	3.9321	2.1212	1.1116	2.2440	3.0602		1.8104	1.8104
H8	3.3409	4.4348	2.1722	1.1167	3.4426	2.5921	1.8104		1.8114
H9	3.3409	4.4348	2.1722	1.1167	3.4426	2.5921	1.8104	1.8114

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	124.813	C1	N3	H6	117.904
O2	C1	N3	124.532	O2	C1	H5	126.802
N3	C1	H5	108.665	N3	C4	H7	107.881
N3	C4	H8	111.575	N3	C4	H9	111.575
C4	N3	H6	117.282	H7	C4	H8	108.670
H7	C4	H9	108.670	H8	C4	H9	108.391

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.120
2	O	-0.202
3	N	-0.285
4	C	-0.131
5	H	0.049
6	H	0.193
7	H	0.091
8	H	0.083
9	H	0.083

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

	x	y	z	Total
	-1.795	2.028	0.000	2.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.067	2.574	0.000
y	2.574	-22.003	0.000
z	0.000	0.000	-22.652

Traceless
	x	y	z
x	-0.740	2.574	0.000
y	2.574	0.856	0.000
z	0.000	0.000	-0.117

Polar
3z²-r²	-0.233
x²-y²	-1.064
xy	2.574
xz	0.000
yz	0.000

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

	x	y	z
x	3.504	-0.991	0.000
y	-0.991	3.747	0.000
z	0.000	0.000	1.265

<r²> (average value of r²) Å²

<r²>	93.999
(<r²>)^1/2	9.695

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-206.356588
Energy at 298.15K
HF Energy	-206.356588
Nuclear repulsion energy	114.342955

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 BLYP/STO-3G

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G

A	B	C
1.38305	0.13341	0.12465

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-206.357517
Energy at 298.15K	-206.363143
HF Energy	-206.357517
Nuclear repulsion energy	116.706629

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3276	1.76
2	A	3346	3096	0.07
3	A	3314	3066	6.18
4	A	3167	2930	14.73
5	A	3047	2819	42.66
6	A	1779	1646	83.98
7	A	1626	1504	3.59
8	A	1606	1486	7.44
9	A	1493	1381	9.89
10	A	1489	1377	30.57
11	A	1406	1301	0.65
12	A	1170	1083	76.82
13	A	1157	1070	8.45
14	A	1122	1038	2.46
15	A	945	875	16.43
16	A	883	817	1.86
17	A	726	671	8.12
18	A	475	440	65.04
19	A	264	244	29.40
20	A	203	188	25.73
21	A	135	125	1.20

Unscaled Zero Point Vibrational Energy (zpe) 16446.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15216.1 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 BLYP/STO-3G

A	B	C
0.59441	0.19281	0.15074

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.903	0.455	0.006
O2	1.478	-0.680	-0.001
N3	-0.517	0.673	-0.022
C4	-1.491	-0.469	0.005
H5	1.438	1.462	0.019
H6	-0.895	1.653	0.059
H7	-2.513	-0.092	-0.217
H8	-1.208	-1.224	-0.766
H9	-1.508	-0.987	0.997

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2721	1.4369	2.5660	1.1406	2.1614	3.4671	2.8054	2.9790
O2	1.2721		2.4107	2.9768	2.1426	3.3284	4.0406	2.8456	3.1638
N3	1.4369	2.4107		1.5011	2.1082	1.0537	2.1468	2.1515	2.1856
C4	2.5660	2.9768	1.5011		3.5079	2.2047	1.1122	1.1160	1.1190
H5	1.1406	2.1426	2.1082	3.5079		2.3406	4.2521	3.8509	3.9537
H6	2.1614	3.3284	1.0537	2.2047	2.3406		2.3960	3.0094	2.8677
H7	3.4671	4.0406	2.1468	1.1122	4.2521	2.3960		1.8132	1.8125
H8	2.8054	2.8456	2.1515	1.1160	3.8509	3.0094	1.8132		1.8044
H9	2.9790	3.1638	2.1856	1.1190	3.9537	2.8677	1.8125	1.8044

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	121.693	C1	N3	H6	119.621
O2	C1	N3	125.608	O2	C1	H5	125.167
N3	C1	H5	109.218	N3	C4	H7	109.573
N3	C4	H8	109.711	N3	C4	H9	112.230
C4	N3	H6	118.250	H7	C4	H8	108.933
H7	C4	H9	108.649	H8	C4	H9	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.116
2	O	-0.197
3	N	-0.280
4	C	-0.138
5	H	0.052
6	H	0.183
7	H	0.084
8	H	0.102
9	H	0.077

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

	x	y	z	Total
	-1.862	1.425	0.734	2.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.780	1.434	-0.487
y	1.434	-20.828	0.929
z	-0.487	0.929	-22.633

Traceless
	x	y	z
x	-1.049	1.434	-0.487
y	1.434	1.878	0.929
z	-0.487	0.929	-0.829

Polar
3z²-r²	-1.659
x²-y²	-1.951
xy	1.434
xz	-0.487
yz	0.929

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

	x	y	z
x	3.938	-0.241	0.069
y	-0.241	3.039	0.158
z	0.069	0.158	1.324

<r²> (average value of r²) Å²

<r²>	81.445
(<r²>)^1/2	9.025

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

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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