CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/6-31G

	hartrees
Energy at 0K	-209.069630
Energy at 298.15K	-209.075705
HF Energy	-209.069630
Nuclear repulsion energy	116.950106

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3462	7.78
2	A'	3061	3038	20.00
3	A'	2962	2940	59.11
4	A'	2895	2873	100.10
5	A'	1672	1659	303.90
6	A'	1526	1514	15.09
7	A'	1462	1451	7.09
8	A'	1434	1424	3.24
9	A'	1384	1373	18.20
10	A'	1277	1268	70.40
11	A'	1121	1113	43.87
12	A'	983	976	40.05
13	A'	583	578	14.05
14	A'	335	333	7.56
15	A"	3016	2993	41.35
16	A"	1491	1479	8.11
17	A"	1133	1125	0.61
18	A"	997	989	1.70
19	A"	678	673	162.49
20	A"	209	208	0.67
21	A"	128	127	0.05

Unscaled Zero Point Vibrational Energy (zpe) 15917.7 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15796.7 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/6-31G

A	B	C
1.45311	0.13990	0.13083

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	-0.771	0.000
O2	1.430	-1.268	0.000
N3	0.000	0.582	0.000
C4	-1.353	1.162	0.000
H5	-0.648	-1.390	0.000
H6	0.807	1.208	0.000
H7	-2.088	0.342	0.000
H8	-1.528	1.782	0.897
H9	-1.528	1.782	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2560	1.3805	2.5282	1.1125	2.0489	2.6135	3.2525	3.2525
O2	1.2560		2.3379	3.6946	2.0817	2.5534	3.8691	4.3425	4.3425
N3	1.3805	2.3379		1.4722	2.0749	1.0215	2.1018	2.1401	2.1401
C4	2.5282	3.6946	1.4722		2.6472	2.1601	1.1013	1.1040	1.1040
H5	1.1125	2.0817	2.0749	2.6472		2.9773	2.2522	3.4113	3.4113
H6	2.0489	2.5534	1.0215	2.1601	2.9773		3.0216	2.5660	2.5660
H7	2.6135	3.8691	2.1018	1.1013	2.2522	3.0216		1.7863	1.7863
H8	3.2525	4.3425	2.1401	1.1040	3.4113	2.5660	1.7863		1.7931
H9	3.2525	4.3425	2.1401	1.1040	3.4113	2.5660	1.7863	1.7931

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	124.781	C1	N3	H6	116.281
O2	C1	N3	124.867	O2	C1	H5	122.907
N3	C1	H5	112.225	N3	C4	H7	108.655
N3	C4	H8	111.549	N3	C4	H9	111.549
C4	N3	H6	118.937	H7	C4	H8	108.188
H7	C4	H9	108.188	H8	C4	H9	108.599

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.308
2	O	-0.409
3	N	-0.506
4	C	-0.225
5	H	0.084
6	H	0.299
7	H	0.151
8	H	0.148
9	H	0.148

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

	x	y	z	Total
	-3.071	2.991	0.000	4.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.507	4.080	0.000
y	4.080	-24.549	0.000
z	0.000	0.000	-24.807

Traceless
	x	y	z
x	-1.829	4.080	0.000
y	4.080	1.108	0.000
z	0.000	0.000	0.721

Polar
3z²-r²	1.442
x²-y²	-1.959
xy	4.080
xz	0.000
yz	0.000

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

	x	y	z
x	5.675	-1.244	0.000
y	-1.244	5.800	0.000
z	0.000	0.000	2.781

<r²> (average value of r²) Å²

<r²>	92.061
(<r²>)^1/2	9.595

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-209.069630
Energy at 298.15K	-209.075705
HF Energy	-209.069630
Nuclear repulsion energy	116.950106

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/6-31G

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

A	B	C
1.45311	0.13990	0.13083

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

Geometric Data calculated at BLYP/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 BLYP/6-31G

	hartrees
Energy at 0K	-209.071097
Energy at 298.15K	-209.077217
HF Energy	-209.071097
Nuclear repulsion energy	119.158665

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3483	7.07
2	A	3094	3071	2.16
3	A	3027	3004	41.17
4	A	2971	2949	44.83
5	A	2909	2887	130.56
6	A	1657	1644	189.31
7	A	1531	1519	43.30
8	A	1509	1497	10.52
9	A	1479	1468	54.58
10	A	1432	1421	28.49
11	A	1384	1373	16.19
12	A	1185	1176	62.39
13	A	1143	1134	40.97
14	A	1139	1130	1.21
15	A	977	969	0.62
16	A	918	911	10.84
17	A	746	740	0.04
18	A	578	574	101.29
19	A	332	329	55.14
20	A	290	288	13.45
21	A	91	91	0.45

Unscaled Zero Point Vibrational Energy (zpe) 15949.7 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15828.5 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/6-31G

A	B	C
0.63591	0.19760	0.15527

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	0.450	0.002
O2	1.422	-0.679	0.001
N3	-0.488	0.665	-0.014
C4	-1.454	-0.452	0.003
H5	1.455	1.400	0.010
H6	-0.831	1.621	0.050
H7	-2.460	-0.070	-0.220
H8	-1.177	-1.198	-0.757
H9	-1.473	-0.962	0.982

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2552	1.3790	2.4973	1.1130	2.0694	3.3824	2.7391	2.9096
O2	1.2552		2.3352	2.8852	2.0792	3.2205	3.9362	2.7566	3.0698
N3	1.3790	2.3352		1.4770	2.0774	1.0185	2.1150	2.1209	2.1469
C4	2.4973	2.8852	1.4770		3.4488	2.1656	1.0992	1.1004	1.1039
H5	1.1130	2.0792	2.0774	3.4488		2.2974	4.1885	3.7772	3.8857
H6	2.0694	3.2205	1.0185	2.1656	2.2974		2.3636	2.9532	2.8207
H7	3.3824	3.9362	2.1150	1.0992	4.1885	2.3636		1.7915	1.7931
H8	2.7391	2.7566	2.1209	1.1004	3.7772	2.9532	1.7915		1.7792
H9	2.9096	3.0698	2.1469	1.1039	3.8857	2.8207	1.7931	1.7792

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	121.915	C1	N3	H6	118.579
O2	C1	N3	124.808	O2	C1	H5	122.677
N3	C1	H5	112.514	N3	C4	H7	109.485
N3	C4	H8	109.886	N3	C4	H9	111.762
C4	N3	H6	119.270	H7	C4	H8	109.064
H7	C4	H9	108.955	H8	C4	H9	107.634

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.307
2	O	-0.409
3	N	-0.514
4	C	-0.231
5	H	0.089
6	H	0.290
7	H	0.142
8	H	0.184
9	H	0.142

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

	x	y	z	Total
	-3.113	2.566	-0.001	4.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.703	2.664	0.000
y	2.664	-22.262	-0.001
z	0.000	-0.001	-24.823

Traceless
	x	y	z
x	-2.160	2.664	0.000
y	2.664	3.001	-0.001
z	0.000	-0.001	-0.841

Polar
3z²-r²	-1.682
x²-y²	-3.441
xy	2.664
xz	0.000
yz	-0.001

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

	x	y	z
x	6.197	-0.203	0.000
y	-0.203	5.043	0.000
z	0.000	0.000	2.770

<r²> (average value of r²) Å²

<r²>	80.807
(<r²>)^1/2	8.989

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

using model chemistry: BLYP/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)