CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVTZ

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/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.222549
Energy at 298.15K	-209.228514
HF Energy	-209.222549
Nuclear repulsion energy	118.258450

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3467	17.27
2	A'	3034	3024	13.15
3	A'	2949	2939	56.55
4	A'	2836	2826	90.17
5	A'	1693	1687	465.06
6	A'	1490	1485	13.46
7	A'	1430	1425	0.54
8	A'	1423	1418	7.35
9	A'	1352	1347	9.66
10	A'	1253	1249	102.46
11	A'	1107	1103	38.53
12	A'	970	967	37.63
13	A'	586	584	11.37
14	A'	331	330	6.98
15	A"	2990	2979	26.04
16	A"	1450	1445	5.24
17	A"	1117	1113	0.36
18	A"	985	982	3.48
19	A"	595	593	98.72
20	A"	195	194	0.42
21	A"	101	101	0.41

Unscaled Zero Point Vibrational Energy (zpe) 15682.2 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 15628.8 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 BLYP/aug-cc-pVTZ

A	B	C
1.47987	0.14303	0.13375

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.766	0.000
O2	1.412	-1.247	0.000
N3	0.000	0.573	0.000
C4	-1.344	1.148	0.000
H5	-0.637	-1.390	0.000
H6	0.804	1.195	0.000
H7	-2.076	0.334	0.000
H8	-1.516	1.764	0.892
H9	-1.516	1.764	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2266	1.3683	2.5127	1.1124	2.0287	2.6033	3.2306	3.2306
O2	1.2266		2.3033	3.6515	2.0540	2.5168	3.8295	4.2938	4.2938
N3	1.3683	2.3033		1.4619	2.0635	1.0166	2.0894	2.1245	2.1245
C4	2.5127	3.6515	1.4619		2.6352	2.1480	1.0950	1.0978	1.0978
H5	1.1124	2.0540	2.0635	2.6352		2.9595	2.2457	3.3941	3.3941
H6	2.0287	2.5168	1.0166	2.1480	2.9595		3.0054	2.5493	2.5493
H7	2.6033	3.8295	2.0894	1.0950	2.2457	3.0054		1.7766	1.7766
H8	3.2306	4.2938	2.1245	1.0978	3.3941	2.5493	1.7766		1.7847
H9	3.2306	4.2938	2.1245	1.0978	3.3941	2.5493	1.7766	1.7847

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	125.169	C1	N3	H6	115.785
O2	C1	N3	125.070	O2	C1	H5	122.764
N3	C1	H5	112.166	N3	C4	H7	108.754
N3	C4	H8	111.395	N3	C4	H9	111.395
C4	N3	H6	119.047	H7	C4	H8	108.226
H7	C4	H9	108.226	H8	C4	H9	108.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	O	-0.572
3	N	0.050
4	C	-0.607
5	H	0.410
6	H	0.068
7	H	0.284
8	H	0.229
9	H	0.229

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

	x	y	z	Total
	-3.136	2.890	0.000	4.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.516	4.126	0.000
y	4.126	-25.119	0.000
z	0.000	0.000	-25.312

Traceless
	x	y	z
x	-2.300	4.126	0.000
y	4.126	1.295	0.000
z	0.000	0.000	1.005

Polar
3z²-r²	2.011
x²-y²	-2.396
xy	4.126
xz	0.000
yz	0.000

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

	x	y	z
x	7.323	-1.293	0.000
y	-1.293	7.243	0.000
z	0.000	0.000	4.607

<r²> (average value of r²) Å²

<r²>	90.913
(<r²>)^1/2	9.535

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.222549
Energy at 298.15K	-209.228514
HF Energy	-209.222549
Nuclear repulsion energy	118.258450

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/aug-cc-pVTZ

A	B	C
1.47987	0.14303	0.13375

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

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/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.223606
Energy at 298.15K
HF Energy	-209.223606
Nuclear repulsion energy	120.897375

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/aug-cc-pVTZ

A	B	C
1.47987	0.14303	0.13375

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.873	0.437	0.003
O2	1.400	-0.674	0.000
N3	-0.474	0.656	-0.018
C4	-1.448	-0.441	0.004
H5	1.461	1.379	0.015
H6	-0.801	1.612	0.055
H7	-2.443	-0.040	-0.208
H8	-1.189	-1.183	-0.757
H9	-1.463	-0.946	0.978

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2303	1.3654	2.4817	1.1095	2.0461	3.3570	2.7305	2.8854
O2	1.2303		2.2989	2.8575	2.0539	3.1745	3.9006	2.7448	3.0381
N3	1.3654	2.2989		1.4671	2.0655	1.0130	2.0968	2.1072	2.1306
C4	2.4817	2.8575	1.4671		3.4306	2.1534	1.0935	1.0943	1.0974
H5	1.1095	2.0539	2.0655	3.4306		2.2740	4.1593	3.7652	3.8577
H6	2.0461	3.1745	1.0130	2.1534	2.2740		2.3445	2.9370	2.7994
H7	3.3570	3.9006	2.0968	1.0935	4.1593	2.3445		1.7835	1.7853
H8	2.7305	2.7448	2.1072	1.0943	3.7652	2.9370	1.7835		1.7726
H9	2.8854	3.0381	2.1306	1.0974	3.8577	2.7994	1.7853	1.7726

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	122.324	C1	N3	H6	117.938
O2	C1	N3	124.578	O2	C1	H5	122.681
N3	C1	H5	112.739	N3	C4	H7	109.078
N3	C4	H8	109.856	N3	C4	H9	111.552
C4	N3	H6	119.393	H7	C4	H8	109.214
H7	C4	H9	109.149	H8	C4	H9	107.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	O	-0.565
3	N	0.034
4	C	-0.528
5	H	0.407
6	H	0.063
7	H	0.266
8	H	0.239
9	H	0.202

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

	x	y	z	Total
	-3.001	2.491	-0.157	3.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.943	2.630	0.149
y	2.630	-23.479	-0.216
z	0.149	-0.216	-25.365

Traceless
	x	y	z
x	-1.521	2.630	0.149
y	2.630	2.175	-0.216
z	0.149	-0.216	-0.654

Polar
3z²-r²	-1.307
x²-y²	-2.464
xy	2.630
xz	0.149
yz	-0.216

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

	x	y	z
x	7.323	-1.293	0.000
y	-1.293	7.243	0.000
z	0.000	0.000	4.607

<r²> (average value of r²) Å²

<r²>	79.371
(<r²>)^1/2	8.909

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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