CCCBDB calculation results Page

using model chemistry: HF/6-311G*

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 HF/6-311G*

	hartrees
Energy at 0K	-208.008273
Energy at 298.15K	-208.014359
HF Energy	-208.008273
Nuclear repulsion energy	120.529528

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3500	29.10
2	A'	3276	2963	40.70
3	A'	3193	2888	72.96
4	A'	3170	2867	79.13
5	A'	1973	1784	670.35
6	A'	1678	1518	26.62
7	A'	1641	1484	8.35
8	A'	1612	1458	6.78
9	A'	1538	1391	7.72
10	A'	1405	1271	189.21
11	A'	1266	1145	52.72
12	A'	1091	987	51.37
13	A'	660	597	18.24
14	A'	374	338	10.37
15	A"	3243	2933	56.00
16	A"	1624	1469	5.51
17	A"	1257	1137	2.21
18	A"	1175	1063	1.37
19	A"	654	591	169.88
20	A"	191	173	0.75
21	A"	50	45	1.38

Unscaled Zero Point Vibrational Energy (zpe) 17468.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 15798.9 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 HF/6-311G*

A	B	C
1.52993	0.14844	0.13879

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	-0.753	0.000
O2	1.389	-1.211	0.000
N3	0.000	0.562	0.000
C4	-1.330	1.120	0.000
H5	-0.599	-1.387	0.000
H6	0.781	1.176	0.000
H7	-2.055	0.317	0.000
H8	-1.503	1.727	0.881
H9	-1.503	1.727	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1889	1.3470	2.4775	1.0931	1.9903	2.5796	3.1857	3.1857
O2	1.1889		2.2519	3.5811	1.9957	2.4627	3.7681	4.2155	4.2155
N3	1.3470	2.2519		1.4424	2.0389	0.9937	2.0700	2.0960	2.0960
C4	2.4775	3.5811	1.4424		2.6115	2.1121	1.0819	1.0839	1.0839
H5	1.0931	1.9957	2.0389	2.6115		2.9111	2.2419	3.3604	3.3604
H6	1.9903	2.4627	0.9937	2.1121	2.9111		2.9639	2.5096	2.5096
H7	2.5796	3.7681	2.0700	1.0819	2.2419	2.9639		1.7519	1.7519
H8	3.1857	4.2155	2.0960	1.0839	3.3604	2.5096	1.7519		1.7620
H9	3.1857	4.2155	2.0960	1.0839	3.3604	2.5096	1.7519	1.7620

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	125.260	C1	N3	H6	115.665
O2	C1	N3	125.131	O2	C1	H5	121.922
N3	C1	H5	112.947	N3	C4	H7	109.344
N3	C4	H8	111.337	N3	C4	H9	111.337
C4	N3	H6	119.075	H7	C4	H8	107.982
H7	C4	H9	107.982	H8	C4	H9	108.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.364
2	O	-0.471
3	N	-0.649
4	C	-0.427
5	H	0.159
6	H	0.369
7	H	0.214
8	H	0.221
9	H	0.221

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

	x	y	z	Total
	-3.352	2.695	0.000	4.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.896	4.535	0.000
y	4.535	-24.361	0.000
z	0.000	0.000	-24.739

Traceless
	x	y	z
x	-2.346	4.535	0.000
y	4.535	1.457	0.000
z	0.000	0.000	0.889

Polar
3z²-r²	1.779
x²-y²	-2.535
xy	4.535
xz	0.000
yz	0.000

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

	x	y	z
x	5.075	-0.854	0.000
y	-0.854	4.978	0.000
z	0.000	0.000	3.073

<r²> (average value of r²) Å²

<r²>	87.882
(<r²>)^1/2	9.375

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-208.008273
Energy at 298.15K	-208.014359
HF Energy	-208.008273
Nuclear repulsion energy	120.529528

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 HF/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G*

A	B	C
1.52993	0.14844	0.13879

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-208.009959
Energy at 298.15K	-208.016065
HF Energy	-208.009959
Nuclear repulsion energy	122.703097

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3533	29.14
2	A	3313	2996	15.33
3	A	3257	2946	52.05
4	A	3193	2888	48.28
5	A	3171	2868	141.53
6	A	1962	1775	447.70
7	A	1708	1545	196.20
8	A	1644	1487	9.62
9	A	1627	1472	19.85
10	A	1591	1439	14.88
11	A	1558	1409	10.31
12	A	1331	1204	123.05
13	A	1279	1157	2.58
14	A	1256	1136	11.27
15	A	1162	1051	6.32
16	A	1024	926	19.48
17	A	838	758	9.23
18	A	526	475	46.03
19	A	311	281	16.59
20	A	267	241	117.43
21	A	53	48	0.72

Unscaled Zero Point Vibrational Energy (zpe) 17487.6 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 15815.8 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 HF/6-311G*

A	B	C
0.67923	0.20844	0.16441

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.415	0.006
O2	1.382	-0.656	-0.000
N3	-0.463	0.644	-0.029
C4	-1.436	-0.427	0.007
H5	1.448	1.339	0.028
H6	-0.774	1.578	0.078
H7	-2.350	-0.095	-0.467
H8	-1.049	-1.275	-0.535
H9	-1.659	-0.740	1.022

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1895	1.3472	2.4496	1.0928	2.0107	3.2893	2.6098	2.9550
O2	1.1895		2.2566	2.8269	1.9959	3.1057	3.8026	2.5645	3.2088
N3	1.3472	2.2566		1.4474	2.0342	0.9906	2.0742	2.0696	2.1092
C4	2.4496	2.8269	1.4474		3.3817	2.1127	1.0821	1.0787	1.0851
H5	1.0928	1.9959	2.0342	3.3817		2.2359	4.0905	3.6586	3.8681
H6	2.0107	3.1057	0.9906	2.1127	2.2359		2.3629	2.9315	2.6548
H7	3.2893	3.8026	2.0742	1.0821	4.0905	2.3629		1.7580	1.7636
H8	2.6098	2.5645	2.0696	1.0787	3.6586	2.9315	1.7580		1.7558
H9	2.9550	3.2088	2.1092	1.0851	3.8681	2.6548	1.7636	1.7558

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	122.420	C1	N3	H6	117.842
O2	C1	N3	125.534	O2	C1	H5	121.917
N3	C1	H5	112.544	N3	C4	H7	109.323
N3	C4	H8	109.158	N3	C4	H9	112.002
C4	N3	H6	118.936	H7	C4	H8	108.894
H7	C4	H9	108.938	H8	C4	H9	108.472

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.350
2	O	-0.473
3	N	-0.653
4	C	-0.436
5	H	0.170
6	H	0.365
7	H	0.210
8	H	0.247
9	H	0.219

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

	x	y	z	Total
	-2.841	2.943	0.192	4.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.531	3.147	-0.051
y	3.147	-22.178	0.453
z	-0.051	0.453	-24.761

Traceless
	x	y	z
x	-2.061	3.147	-0.051
y	3.147	2.968	0.453
z	-0.051	0.453	-0.907

Polar
3z²-r²	-1.813
x²-y²	-3.352
xy	3.147
xz	-0.051
yz	0.453

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

	x	y	z
x	5.182	-0.185	-0.021
y	-0.185	4.629	-0.014
z	-0.021	-0.014	3.066

<r²> (average value of r²) Å²

<r²>	77.285
(<r²>)^1/2	8.791

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

using model chemistry: HF/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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