CCCBDB calculation results Page

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

	hartrees
Energy at 0K	-207.863405
Energy at 298.15K	-207.869687
HF Energy	-207.863405
Nuclear repulsion energy	119.549312

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3489	40.30
2	A'	3290	2971	35.49
3	A'	3253	2937	54.91
4	A'	3202	2891	45.54
5	A'	1885	1702	551.02
6	A'	1688	1524	17.09
7	A'	1637	1478	6.17
8	A'	1631	1472	2.89
9	A'	1550	1400	25.14
10	A'	1441	1301	181.97
11	A'	1273	1149	49.90
12	A'	1102	995	52.31
13	A'	653	589	22.27
14	A'	377	340	11.13
15	A"	3267	2950	42.14
16	A"	1650	1490	8.09
17	A"	1272	1149	5.35
18	A"	1179	1064	2.28
19	A"	773	698	260.63
20	A"	221	200	0.11
21	A"	103	93	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17654.8 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15940.5 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 HF/6-31G

A	B	C
1.51774	0.14599	0.13655

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	-0.755	0.000
O2	1.403	-1.230	0.000
N3	0.000	0.565	0.000
C4	-1.333	1.134	0.000
H5	-0.601	-1.389	0.000
H6	0.782	1.179	0.000
H7	-2.065	0.338	0.000
H8	-1.499	1.742	0.880
H9	-1.499	1.742	-0.880

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2222	1.3486	2.4823	1.0824	1.9991	2.5836	3.1884	3.1884
O2	1.2222		2.2781	3.6162	2.0096	2.4877	3.8053	4.2465	4.2465
N3	1.3486	2.2781		1.4499	2.0442	0.9947	2.0770	2.0998	2.0998
C4	2.4823	3.6162	1.4499		2.6277	2.1163	1.0814	1.0823	1.0823
H5	1.0824	2.0096	2.0442	2.6277		2.9169	2.2638	3.3746	3.3746
H6	1.9991	2.4877	0.9947	2.1163	2.9169		2.9687	2.5097	2.5097
H7	2.5836	3.8053	2.0770	1.0814	2.2638	2.9687		1.7511	1.7511
H8	3.1884	4.2465	2.0998	1.0823	3.3746	2.5097	1.7511		1.7598
H9	3.1884	4.2465	2.0998	1.0823	3.3746	2.5097	1.7511	1.7598

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	124.965	C1	N3	H6	116.293
O2	C1	N3	124.710	O2	C1	H5	121.268
N3	C1	H5	114.022	N3	C4	H7	109.418
N3	C4	H8	111.210	N3	C4	H9	111.210
C4	N3	H6	118.741	H7	C4	H8	108.061
H7	C4	H9	108.061	H8	C4	H9	108.776

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.568
2	O	-0.592
3	N	-0.841
4	C	-0.212
5	H	0.156
6	H	0.387
7	H	0.174
8	H	0.180
9	H	0.180

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

	x	y	z	Total
	-3.881	2.928	0.000	4.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.656	5.075	0.000
y	5.075	-24.852	0.000
z	0.000	0.000	-25.035

Traceless
	x	y	z
x	-2.713	5.075	0.000
y	5.075	1.493	0.000
z	0.000	0.000	1.219

Polar
3z²-r²	2.439
x²-y²	-2.804
xy	5.075
xz	0.000
yz	0.000

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

	x	y	z
x	4.957	-1.009	0.000
y	-1.009	4.830	0.000
z	0.000	0.000	2.622

<r²> (average value of r²) Å²

<r²>	89.277
(<r²>)^1/2	9.449

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-207.863405
Energy at 298.15K	-207.869687
HF Energy	-207.863405
Nuclear repulsion energy	119.549312

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/6-31G

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

A	B	C
1.51774	0.14599	0.13655

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

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

	hartrees
Energy at 0K	-207.865413
Energy at 298.15K	-207.871630
HF Energy	-207.865413
Nuclear repulsion energy	121.901845

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3909	3529	48.37
2	A	3315	2993	17.72
3	A	3288	2969	34.37
4	A	3256	2940	75.28
5	A	3215	2903	42.22
6	A	1867	1686	319.76
7	A	1704	1538	205.57
8	A	1669	1507	18.96
9	A	1646	1487	15.56
10	A	1620	1463	21.61
11	A	1546	1396	34.41
12	A	1358	1226	102.09
13	A	1303	1177	0.28
14	A	1276	1152	4.98
15	A	1171	1058	11.95
16	A	1026	926	17.06
17	A	836	755	9.80
18	A	605	546	159.61
19	A	387	349	70.81
20	A	303	273	16.20
21	A	17	15	1.79

Unscaled Zero Point Vibrational Energy (zpe) 17657.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15943.1 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 HF/6-31G

A	B	C
0.65662	0.20906	0.16333

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	0.438	0.001
O2	1.383	-0.668	0.000
N3	-0.468	0.654	-0.003
C4	-1.429	-0.439	0.001
H5	1.457	1.341	-0.001
H6	-0.801	1.587	0.021
H7	-2.404	-0.050	-0.252
H8	-1.146	-1.183	-0.729
H9	-1.480	-0.917	0.971

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2233	1.3464	2.4517	1.0822	2.0205	3.3104	2.6805	2.8733
O2	1.2233		2.2747	2.8211	2.0110	3.1395	3.8452	2.6814	3.0333
N3	1.3464	2.2747		1.4547	2.0441	0.9911	2.0742	2.0874	2.1068
C4	2.4517	2.8211	1.4547		3.3904	2.1206	1.0798	1.0796	1.0823
H5	1.0822	2.0110	2.0441	3.3904		2.2713	4.1110	3.6976	3.8299
H6	2.0205	3.1395	0.9911	2.1206	2.2713		2.3065	2.8897	2.7623
H7	3.3104	3.8452	2.0742	1.0798	4.1110	2.3065		1.7588	1.7606
H8	2.6805	2.6814	2.0874	1.0796	3.6976	2.8897	1.7588		1.7521
H9	2.8733	3.0333	2.1068	1.0823	3.8299	2.7623	1.7606	1.7521

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	122.106	C1	N3	H6	118.842
O2	C1	N3	124.483	O2	C1	H5	121.326
N3	C1	H5	114.190	N3	C4	H7	108.957
N3	C4	H8	110.027	N3	C4	H9	111.439
C4	N3	H6	119.023	H7	C4	H8	109.075
H7	C4	H9	109.033	H8	C4	H9	108.272

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.550
2	O	-0.592
3	N	-0.843
4	C	-0.204
5	H	0.167
6	H	0.376
7	H	0.162
8	H	0.202
9	H	0.182

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

	x	y	z	Total
	-3.122	3.317	0.013	4.556
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.785	3.947	0.023
y	3.947	-22.546	0.160
z	0.023	0.160	-25.020

Traceless
	x	y	z
x	-2.002	3.947	0.023
y	3.947	2.856	0.160
z	0.023	0.160	-0.854

Polar
3z²-r²	-1.709
x²-y²	-3.239
xy	3.947
xz	0.023
yz	0.160

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

	x	y	z
x	4.951	-0.378	-0.021
y	-0.378	4.514	-0.027
z	-0.021	-0.027	2.586

<r²> (average value of r²) Å²

<r²>	77.811
(<r²>)^1/2	8.821

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

using model chemistry: HF/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)