CCCBDB calculation results Page

using model chemistry: HF/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 HF/cc-pVTZ

	hartrees
Energy at 0K	-208.042228
Energy at 298.15K	-208.048386
HF Energy	-208.042228
Nuclear repulsion energy	120.700625

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3495	39.35
2	A'	3248	2956	29.84
3	A'	3166	2881	64.33
4	A'	3134	2852	66.35
5	A'	1950	1774	647.82
6	A'	1661	1511	24.17
7	A'	1623	1477	8.25
8	A'	1601	1457	7.84
9	A'	1525	1388	9.08
10	A'	1401	1275	186.60
11	A'	1259	1146	50.68
12	A'	1086	989	47.76
13	A'	659	600	16.78
14	A'	374	341	9.78
15	A"	3213	2924	42.50
16	A"	1605	1460	5.01
17	A"	1252	1139	1.56
18	A"	1177	1071	0.20
19	A"	648	589	138.35
20	A"	198	181	0.19
21	A"	79	72	0.70

Unscaled Zero Point Vibrational Energy (zpe) 17349.0 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 15789.3 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/cc-pVTZ

A	B	C
1.53008	0.14908	0.13935

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	-0.750	0.000
O2	1.390	-1.205	0.000
N3	0.000	0.561	0.000
C4	-1.330	1.113	0.000
H5	-0.598	-1.385	0.000
H6	0.780	1.177	0.000
H7	-2.051	0.307	0.000
H8	-1.506	1.720	0.880
H9	-1.506	1.720	-0.880

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1897	1.3430	2.4694	1.0923	1.9878	2.5694	3.1783	3.1783
O2	1.1897		2.2478	3.5740	1.9960	2.4591	3.7587	4.2091	4.2091
N3	1.3430	2.2478		1.4401	2.0357	0.9933	2.0667	2.0939	2.0939
C4	2.4694	3.5740	1.4401		2.6026	2.1108	1.0810	1.0831	1.0831
H5	1.0923	1.9960	2.0357	2.6026		2.9084	2.2301	3.3518	3.3518
H6	1.9878	2.4591	0.9933	2.1108	2.9084		2.9612	2.5086	2.5086
H7	2.5694	3.7587	2.0667	1.0810	2.2301	2.9612		1.7509	1.7509
H8	3.1783	4.2091	2.0939	1.0831	3.3518	2.5086	1.7509		1.7596
H9	3.1783	4.2091	2.0939	1.0831	3.3518	2.5086	1.7509	1.7596

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	125.029	C1	N3	H6	115.793
O2	C1	N3	125.015	O2	C1	H5	121.963
N3	C1	H5	113.022	N3	C4	H7	109.294
N3	C4	H8	111.383	N3	C4	H9	111.383
C4	N3	H6	119.178	H7	C4	H8	108.011
H7	C4	H9	108.011	H8	C4	H9	108.642

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.234
2	O	-0.418
3	N	-0.194
4	C	-0.142
5	H	0.059
6	H	0.184
7	H	0.091
8	H	0.094
9	H	0.094

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

	x	y	z	Total
	-3.391	2.709	0.000	4.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.002	4.527	0.000
y	4.527	-24.373	0.000
z	0.000	0.000	-24.663

Traceless
	x	y	z
x	-2.484	4.527	0.000
y	4.527	1.459	0.000
z	0.000	0.000	1.025

Polar
3z²-r²	2.049
x²-y²	-2.629
xy	4.527
xz	0.000
yz	0.000

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

	x	y	z
x	5.539	-0.915	0.000
y	-0.915	5.418	0.000
z	0.000	0.000	3.570

<r²> (average value of r²) Å²

<r²>	87.611
(<r²>)^1/2	9.360

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-208.042228
Energy at 298.15K	-208.048386
HF Energy	-208.042228
Nuclear repulsion energy	120.700625

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/cc-pVTZ

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

A	B	C
1.53008	0.14908	0.13935

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

Geometric Data calculated at HF/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 HF/cc-pVTZ

	hartrees
Energy at 0K	-208.043793
Energy at 298.15K	-208.049850
HF Energy	-208.043793
Nuclear repulsion energy	122.888557

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3538	43.20
2	A	3270	2976	16.78
3	A	3236	2945	36.83
4	A	3173	2888	41.75
5	A	3139	2857	110.77
6	A	1942	1767	432.37
7	A	1680	1529	189.21
8	A	1630	1483	7.63
9	A	1605	1461	16.34
10	A	1581	1439	14.33
11	A	1546	1407	11.14
12	A	1330	1211	107.12
13	A	1271	1157	6.42
14	A	1252	1139	6.10
15	A	1168	1063	2.59
16	A	1018	926	18.61
17	A	834	759	9.44
18	A	506	461	24.27
19	A	300	273	14.42
20	A	247	225	100.42
21	A	50	46	3.18

Unscaled Zero Point Vibrational Energy (zpe) 17332.6 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 15774.4 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/cc-pVTZ

A	B	C
0.67754	0.21009	0.16528

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.417	0.004
O2	1.374	-0.658	-0.000
N3	-0.459	0.644	-0.021
C4	-1.431	-0.426	0.005
H5	1.450	1.337	0.020
H6	-0.770	1.580	0.061
H7	-2.390	-0.037	-0.304
H8	-1.132	-1.207	-0.678
H9	-1.528	-0.858	0.994

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1902	1.3424	2.4441	1.0917	2.0059	3.2996	2.6615	2.8850
O2	1.1902		2.2492	2.8145	1.9971	3.1000	3.8275	2.6537	3.0741
N3	1.3424	2.2492		1.4459	2.0316	0.9894	2.0671	2.0761	2.1047
C4	2.4441	2.8145	1.4459		3.3778	2.1134	1.0806	1.0791	1.0834
H5	1.0917	1.9971	2.0316	3.3778		2.2332	4.0916	3.6915	3.8257
H6	2.0059	3.1000	0.9894	2.1134	2.2332		2.3184	2.9059	2.7185
H7	3.2996	3.8275	2.0671	1.0806	4.0916	2.3184		1.7581	1.7612
H8	2.6615	2.6537	2.0761	1.0791	3.6915	2.9059	1.7581		1.7531
H9	2.8850	3.0741	2.1047	1.0834	3.8257	2.7185	1.7612	1.7531

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	122.422	C1	N3	H6	117.890
O2	C1	N3	125.162	O2	C1	H5	122.080
N3	C1	H5	112.755	N3	C4	H7	108.942
N3	C4	H8	109.762	N3	C4	H9	111.838
C4	N3	H6	119.220	H7	C4	H8	108.984
H7	C4	H9	108.949	H8	C4	H9	108.320

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.240
2	O	-0.428
3	N	-0.212
4	C	-0.152
5	H	0.072
6	H	0.179
7	H	0.092
8	H	0.118
9	H	0.092

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

	x	y	z	Total
	-2.862	2.934	0.130	4.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.459	3.133	-0.026
y	3.133	-22.332	0.333
z	-0.026	0.333	-24.693

Traceless
	x	y	z
x	-1.947	3.133	-0.026
y	3.133	2.744	0.333
z	-0.026	0.333	-0.797

Polar
3z²-r²	-1.594
x²-y²	-3.127
xy	3.133
xz	-0.026
yz	0.333

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

	x	y	z
x	5.674	-0.106	-0.019
y	-0.106	5.051	-0.009
z	-0.019	-0.009	3.571

<r²> (average value of r²) Å²

<r²>	76.985
(<r²>)^1/2	8.774

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

using model chemistry: HF/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)