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	-207.959611
Energy at 298.15K	-207.965721
HF Energy	-207.959611
Nuclear repulsion energy	120.351189

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'	3857	3465	40.34
2	A'	3301	2966	33.63
3	A'	3216	2890	70.94
4	A'	3203	2877	66.13
5	A'	1989	1787	628.53
6	A'	1682	1511	22.98
7	A'	1644	1477	19.22
8	A'	1623	1459	7.21
9	A'	1543	1386	9.57
10	A'	1413	1269	179.33
11	A'	1270	1141	50.95
12	A'	1096	985	48.20
13	A'	659	592	19.35
14	A'	375	337	10.30
15	A"	3270	2938	47.90
16	A"	1632	1466	4.03
17	A"	1259	1131	2.28
18	A"	1180	1060	2.85
19	A"	649	583	180.55
20	A"	193	173	0.97
21	A"	68	61	1.46

Unscaled Zero Point Vibrational Energy (zpe) 17559.6 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 15777.3 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
1.52875	0.14801	0.13842

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	0.286	-0.756	0.000
O2	1.389	-1.217	0.000
N3	0.000	0.560	0.000
C4	-1.327	1.127	0.000
H5	-0.606	-1.385	0.000
H6	0.788	1.172	0.000
H7	-2.056	0.327	0.000
H8	-1.496	1.736	0.881
H9	-1.496	1.736	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1946	1.3474	2.4796	1.0914	1.9919	2.5804	3.1883	3.1883
O2	1.1946		2.2553	3.5870	2.0015	2.4626	3.7745	4.2211	4.2211
N3	1.3474	2.2553		1.4428	2.0375	0.9969	2.0691	2.0969	2.0969
C4	2.4796	3.5870	1.4428		2.6133	2.1151	1.0823	1.0844	1.0844
H5	1.0914	2.0015	2.0375	2.6133		2.9115	2.2434	3.3629	3.3629
H6	1.9919	2.4626	0.9969	2.1151	2.9115		2.9663	2.5122	2.5122
H7	2.5804	3.7745	2.0691	1.0823	2.2434	2.9663		1.7536	1.7536
H8	3.1883	4.2211	2.0969	1.0844	3.3629	2.5122	1.7536		1.7621
H9	3.1883	4.2211	2.0969	1.0844	3.3629	2.5122	1.7536	1.7621

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	125.385	C1	N3	H6	115.535
O2	C1	N3	124.940	O2	C1	H5	122.155
N3	C1	H5	112.905	N3	C4	H7	109.219
N3	C4	H8	111.358	N3	C4	H9	111.358
C4	N3	H6	119.080	H7	C4	H8	108.061
H7	C4	H9	108.061	H8	C4	H9	108.674

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.521
2	O	-0.569
3	N	-0.742
4	C	-0.281
5	H	0.137
6	H	0.391
7	H	0.182
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
	-3.350	2.684	0.000	4.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.721	4.470	0.000
y	4.470	-24.336	0.000
z	0.000	0.000	-24.677

Traceless
	x	y	z
x	-2.215	4.470	0.000
y	4.470	1.363	0.000
z	0.000	0.000	0.852

Polar
3z²-r²	1.704
x²-y²	-2.385
xy	4.470
xz	0.000
yz	0.000

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

	x	y	z
x	4.926	-0.861	0.000
y	-0.861	4.905	0.000
z	0.000	0.000	2.859

<r²> (average value of r²) Å²

<r²>	88.010
(<r²>)^1/2	9.381

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-207.959611
Energy at 298.15K	-207.965721
HF Energy	-207.959611
Nuclear repulsion energy	120.351189

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
1.52875	0.14801	0.13842

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	-207.961382
Energy at 298.15K	-207.967453
HF Energy	-207.961382
Nuclear repulsion energy	122.651541

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	3893	3498	41.77
2	A	3331	2993	16.09
3	A	3290	2956	41.43
4	A	3223	2895	32.52
5	A	3207	2882	131.11
6	A	1979	1778	418.13
7	A	1702	1529	191.87
8	A	1654	1486	12.62
9	A	1635	1469	17.69
10	A	1604	1441	11.25
11	A	1562	1404	9.67
12	A	1344	1208	109.10
13	A	1283	1153	4.03
14	A	1261	1133	7.43
15	A	1170	1051	8.54
16	A	1034	929	17.39
17	A	838	753	10.40
18	A	509	458	36.54
19	A	306	275	17.78
20	A	259	232	125.77
21	A	55	49	2.71

Unscaled Zero Point Vibrational Energy (zpe) 17568.3 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 15785.1 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
0.67184	0.21005	0.16495

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	0.421	0.006
O2	1.367	-0.662	-0.000
N3	-0.465	0.654	-0.050
C4	-1.421	-0.432	0.015
H5	1.447	1.340	0.045
H6	-0.781	1.575	0.151
H7	-2.341	-0.114	-0.442
H8	-1.051	-1.247	-0.555
H9	-1.591	-0.771	1.023

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1950	1.3474	2.4362	1.0907	2.0123	3.2773	2.5979	2.9093
O2	1.1950		2.2563	2.7980	2.0037	3.1050	3.7747	2.5486	3.1318
N3	1.3474	2.2563		1.4486	2.0330	0.9941	2.0653	2.0524	2.1092
C4	2.4362	2.7980	1.4486		3.3712	2.1109	1.0754	1.0616	1.0763
H5	1.0907	2.0037	2.0330	3.3712		2.2426	4.0866	3.6451	3.8260
H6	2.0123	3.1050	0.9941	2.1109	2.2426		2.3749	2.9214	2.6305
H7	3.2773	3.7747	2.0653	1.0754	4.0866	2.3749		1.7209	1.7719
H8	2.5979	2.5486	2.0524	1.0616	3.6451	2.9214	1.7209		1.7340
H9	2.9093	3.1318	2.1092	1.0763	3.8260	2.6305	1.7719	1.7340

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	121.184	C1	N3	H6	117.715
O2	C1	N3	125.011	O2	C1	H5	122.411
N3	C1	H5	112.573	N3	C4	H7	108.926
N3	C4	H8	108.722	N3	C4	H9	112.477
C4	N3	H6	118.396	H7	C4	H8	107.277
H7	C4	H9	110.876	H8	C4	H9	108.407

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.506
2	O	-0.566
3	N	-0.749
4	C	-0.277
5	H	0.146
6	H	0.383
7	H	0.170
8	H	0.209
9	H	0.179

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

	x	y	z	Total
	-2.822	2.949	0.171	4.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.312	3.128	-0.052
y	3.128	-22.119	0.429
z	-0.052	0.429	-24.661

Traceless
	x	y	z
x	-1.922	3.128	-0.052
y	3.128	2.867	0.429
z	-0.052	0.429	-0.945

Polar
3z²-r²	-1.890
x²-y²	-3.193
xy	3.128
xz	-0.052
yz	0.429

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

	x	y	z
x	5.062	-0.214	-0.013
y	-0.214	4.512	-0.009
z	-0.013	-0.009	2.830

<r²> (average value of r²) Å²

<r²>	77.021
(<r²>)^1/2	8.776

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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)