CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/6-311G**

	hartrees
Energy at 0K	-209.195237
Energy at 298.15K	-209.201211
HF Energy	-209.195237
Nuclear repulsion energy	118.062091

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3472	11.11
2	A'	3030	3018	18.69
3	A'	2941	2929	60.57
4	A'	2808	2797	115.03
5	A'	1728	1721	393.18
6	A'	1491	1485	14.43
7	A'	1433	1428	1.13
8	A'	1425	1419	7.06
9	A'	1353	1348	8.70
10	A'	1249	1244	90.73
11	A'	1110	1105	39.58
12	A'	971	968	43.29
13	A'	588	586	12.53
14	A'	330	329	7.49
15	A"	2982	2971	37.89
16	A"	1449	1443	5.65
17	A"	1112	1108	0.17
18	A"	993	989	1.74
19	A"	613	611	107.09
20	A"	199	199	0.87
21	A"	98	98	0.81

Unscaled Zero Point Vibrational Energy (zpe) 15694.7 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 15633.5 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 BLYP/6-311G**

A	B	C
1.47585	0.14246	0.13324

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.770	0.000
O2	1.412	-1.251	0.000
N3	0.000	0.575	0.000
C4	-1.344	1.153	0.000
H5	-0.645	-1.387	0.000
H6	0.808	1.195	0.000
H7	-2.077	0.335	0.000
H8	-1.520	1.770	0.895
H9	-1.520	1.770	-0.895

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2240	1.3744	2.5211	1.1174	2.0330	2.6095	3.2428	3.2428
O2	1.2240		2.3078	3.6572	2.0615	2.5198	3.8330	4.3041	4.3041
N3	1.3744	2.3078		1.4633	2.0645	1.0188	2.0909	2.1309	2.1309
C4	2.5211	3.6572	1.4633		2.6342	2.1522	1.0980	1.1011	1.1011
H5	1.1174	2.0615	2.0645	2.6342		2.9627	2.2400	3.3961	3.3961
H6	2.0330	2.5198	1.0188	2.1522	2.9627		3.0104	2.5592	2.5592
H7	2.6095	3.8330	2.0909	1.0980	2.2400	3.0104		1.7803	1.7803
H8	3.2428	4.3041	2.1309	1.1011	3.3961	2.5592	1.7803		1.7893
H9	3.2428	4.3041	2.1309	1.1011	3.3961	2.5592	1.7803	1.7893

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	125.327	C1	N3	H6	115.509
O2	C1	N3	125.186	O2	C1	H5	123.332
N3	C1	H5	111.481	N3	C4	H7	108.599
N3	C4	H8	111.618	N3	C4	H9	111.618
C4	N3	H6	119.164	H7	C4	H8	108.100
H7	C4	H9	108.100	H8	C4	H9	108.684

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.223
2	O	-0.322
3	N	-0.333
4	C	-0.160
5	H	0.039
6	H	0.209
7	H	0.107
8	H	0.119
9	H	0.119

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

	x	y	z	Total
	-2.857	2.760	0.000	3.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.466	3.732	0.000
y	3.732	-24.605	0.000
z	0.000	0.000	-24.944

Traceless
	x	y	z
x	-1.691	3.732	0.000
y	3.732	1.099	0.000
z	0.000	0.000	0.592

Polar
3z²-r²	1.184
x²-y²	-1.860
xy	3.732
xz	0.000
yz	0.000

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

	x	y	z
x	6.091	-1.110	0.000
y	-1.110	6.195	0.000
z	0.000	0.000	3.420

<r²> (average value of r²) Å²

<r²>	90.805
(<r²>)^1/2	9.529

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-209.195237
Energy at 298.15K	-209.201211
HF Energy	-209.195237
Nuclear repulsion energy	118.062091

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/6-311G**

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

A	B	C
1.47585	0.14246	0.13324

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

Geometric Data calculated at BLYP/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 BLYP/6-311G**

	hartrees
Energy at 0K	-209.196980
Energy at 298.15K	-209.202991
HF Energy	-209.196980
Nuclear repulsion energy	120.216295

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3498	9.82
2	A	3064	3052	2.41
3	A	2994	2982	38.18
4	A	2949	2938	49.54
5	A	2823	2812	148.55
6	A	1717	1710	271.95
7	A	1505	1499	62.76
8	A	1467	1461	6.69
9	A	1449	1443	40.22
10	A	1399	1394	21.91
11	A	1375	1369	3.70
12	A	1162	1157	82.84
13	A	1125	1121	22.88
14	A	1116	1112	0.61
15	A	970	966	0.00
16	A	914	911	14.65
17	A	745	742	0.16
18	A	531	529	41.01
19	A	290	288	12.68
20	A	260	259	64.82
21	A	95	95	0.15

Unscaled Zero Point Vibrational Energy (zpe) 15729.8 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 15668.5 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 BLYP/6-311G**

A	B	C
0.65527	0.19937	0.15748

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	0.437	0.004
O2	1.398	-0.676	-0.000
N3	-0.476	0.661	-0.019
C4	-1.445	-0.443	0.004
H5	1.462	1.383	0.016
H6	-0.808	1.618	0.055
H7	-2.444	-0.051	-0.220
H8	-1.174	-1.191	-0.751
H9	-1.466	-0.945	0.984

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2297	1.3690	2.4807	1.1136	2.0557	3.3615	2.7232	2.8891
O2	1.2297		2.3018	2.8525	2.0596	3.1825	3.8987	2.7280	3.0405
N3	1.3690	2.3018		1.4690	2.0685	1.0157	2.1023	2.1100	2.1365
C4	2.4807	2.8525	1.4690		3.4329	2.1580	1.0964	1.0971	1.1006
H5	1.1136	2.0596	2.0685	3.4329		2.2820	4.1675	3.7631	3.8639
H6	2.0557	3.1825	1.0157	2.1580	2.2820		2.3534	2.9455	2.8044
H7	3.3615	3.8987	2.1023	1.0964	4.1675	2.3534		1.7880	1.7898
H8	2.7232	2.7280	2.1100	1.0971	3.7631	2.9455	1.7880		1.7759
H9	2.8891	3.0405	2.1365	1.1006	3.8639	2.8044	1.7898	1.7759

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	121.840	C1	N3	H6	118.342
O2	C1	N3	124.603	O2	C1	H5	122.943
N3	C1	H5	112.449	N3	C4	H7	109.205
N3	C4	H8	109.775	N3	C4	H9	111.695
C4	N3	H6	119.449	H7	C4	H8	109.205
H7	C4	H9	109.103	H8	C4	H9	107.816

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.220
2	O	-0.330
3	N	-0.341
4	C	-0.174
5	H	0.053
6	H	0.208
7	H	0.115
8	H	0.132
9	H	0.115

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

	x	y	z	Total
	-2.887	2.421	0.000	3.767
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.722	2.381	0.000
y	2.381	-22.539	0.000
z	0.000	0.000	-24.961

Traceless
	x	y	z
x	-1.972	2.381	0.000
y	2.381	2.802	0.000
z	0.000	0.000	-0.831

Polar
3z²-r²	-1.661
x²-y²	-3.183
xy	2.381
xz	0.000
yz	0.000

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

	x	y	z
x	6.581	-0.035	0.000
y	-0.035	5.496	0.000
z	0.000	0.000	3.403

<r²> (average value of r²) Å²

<r²>	80.052
(<r²>)^1/2	8.947

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

using model chemistry: BLYP/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)