CCCBDB calculation results Page

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

	hartrees
Energy at 0K	-208.051051
Energy at 298.15K	-208.057194
HF Energy	-208.051051
Nuclear repulsion energy	120.724919

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3487	40.97
2	A'	3254	2950	29.12
3	A'	3171	2874	65.44
4	A'	3143	2849	63.16
5	A'	1943	1761	670.80
6	A'	1660	1505	24.25
7	A'	1623	1471	7.58
8	A'	1601	1451	7.79
9	A'	1525	1383	8.69
10	A'	1400	1269	191.50
11	A'	1258	1141	52.52
12	A'	1086	984	47.12
13	A'	659	597	16.62
14	A'	375	340	9.86
15	A"	3218	2917	40.55
16	A"	1605	1455	5.13
17	A"	1251	1134	1.57
18	A"	1177	1067	0.12
19	A"	645	584	140.86
20	A"	196	177	0.19
21	A"	79	71	0.70

Unscaled Zero Point Vibrational Energy (zpe) 17357.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15733.2 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/Def2TZVPP

A	B	C
1.53105	0.14912	0.13939

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.292	-0.748	0.000
O2	1.392	-1.201	0.000
N3	0.000	0.562	0.000
C4	-1.333	1.107	0.000
H5	-0.594	-1.386	0.000
H6	0.778	1.179	0.000
H7	-2.052	0.300	0.000
H8	-1.508	1.713	0.880
H9	-1.508	1.713	-0.880

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1894	1.3424	2.4661	1.0910	1.9876	2.5677	3.1735	3.1735
O2	1.1894		2.2460	3.5707	1.9940	2.4578	3.7567	4.2038	4.2038
N3	1.3424	2.2460		1.4402	2.0362	0.9926	2.0690	2.0911	2.0911
C4	2.4661	3.5707	1.4402		2.5998	2.1120	1.0809	1.0826	1.0826
H5	1.0910	1.9940	2.0362	2.5998		2.9083	2.2289	3.3484	3.3484
H6	1.9876	2.4578	0.9926	2.1120	2.9083		2.9633	2.5065	2.5065
H7	2.5677	3.7567	2.0690	1.0809	2.2289	2.9633		1.7515	1.7515
H8	3.1735	4.2038	2.0911	1.0826	3.3484	2.5065	1.7515		1.7594
H9	3.1735	4.2038	2.0911	1.0826	3.3484	2.5065	1.7515	1.7594

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	124.777	C1	N3	H6	115.881
O2	C1	N3	124.915	O2	C1	H5	121.892
N3	C1	H5	113.193	N3	C4	H7	109.478
N3	C4	H8	111.174	N3	C4	H9	111.174
C4	N3	H6	119.343	H7	C4	H8	108.110
H7	C4	H9	108.110	H8	C4	H9	108.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.404
2	O	-0.480
3	N	-0.307
4	C	-0.042
5	H	0.023
6	H	0.184
7	H	0.062
8	H	0.077
9	H	0.077

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

	x	y	z	Total
	-3.431	2.744	0.000	4.394
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.192	4.597	0.000
y	4.597	-24.465	0.000
z	0.000	0.000	-24.743

Traceless
	x	y	z
x	-2.588	4.597	0.000
y	4.597	1.502	0.000
z	0.000	0.000	1.086

Polar
3z²-r²	2.172
x²-y²	-2.727
xy	4.597
xz	0.000
yz	0.000

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

	x	y	z
x	5.642	-0.943	0.000
y	-0.943	5.508	0.000
z	0.000	0.000	3.711

<r²> (average value of r²) Å²

<r²>	87.667
(<r²>)^1/2	9.363

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-208.051051
Energy at 298.15K	-208.057194
HF Energy	-208.051051
Nuclear repulsion energy	120.724919

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/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at HF/Def2TZVPP

A	B	C
1.53105	0.14912	0.13939

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

Geometric Data calculated at HF/Def2TZVPP

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/Def2TZVPP

	hartrees
Energy at 0K	-208.052712
Energy at 298.15K	-208.058653
HF Energy	-208.052712
Nuclear repulsion energy	122.968358

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3533	47.56
2	A	3263	2958	25.73
3	A	3243	2940	30.95
4	A	3184	2886	34.94
5	A	3144	2850	106.17
6	A	1935	1753	445.42
7	A	1676	1519	203.15
8	A	1631	1478	8.53
9	A	1600	1450	9.06
10	A	1585	1437	16.18
11	A	1546	1402	11.99
12	A	1334	1209	97.92
13	A	1272	1153	11.44
14	A	1255	1137	0.72
15	A	1169	1059	1.70
16	A	1019	923	18.89
17	A	835	757	9.63
18	A	495	449	15.87
19	A	290	263	13.09
20	A	236	214	96.44
21	A	13	12	11.37

Unscaled Zero Point Vibrational Energy (zpe) 17311.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 15690.7 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 HF/Def2TZVPP

A	B	C
0.67519	0.21121	0.16579

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.417	0.004
O2	1.372	-0.659	0.000
N3	-0.458	0.644	-0.025
C4	-1.431	-0.426	0.006
H5	1.453	1.334	0.024
H6	-0.767	1.579	0.072
H7	-2.384	-0.044	-0.332
H8	-1.116	-1.220	-0.653
H9	-1.548	-0.834	1.002

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1900	1.3415	2.4439	1.0907	2.0031	3.2967	2.6514	2.8944
O2	1.1900		2.2471	2.8122	1.9953	3.0964	3.8198	2.6329	3.0921
N3	1.3415	2.2471		1.4461	2.0325	0.9890	2.0676	2.0742	2.1047
C4	2.4439	2.8122	1.4461		3.3782	2.1128	1.0805	1.0785	1.0833
H5	1.0907	1.9953	2.0325	3.3782		2.2334	4.0921	3.6855	3.8297
H6	2.0031	3.0964	0.9890	2.1128	2.2334		2.3266	2.9122	2.7020
H7	3.2967	3.8198	2.0676	1.0805	4.0921	2.3266		1.7578	1.7613
H8	2.6514	2.6329	2.0742	1.0785	3.6855	2.9122	1.7578		1.7532
H9	2.8944	3.0921	2.1047	1.0833	3.8297	2.7020	1.7613	1.7532

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	122.444	C1	N3	H6	117.730
O2	C1	N3	125.042	O2	C1	H5	121.995
N3	C1	H5	112.961	N3	C4	H7	108.974
N3	C4	H8	109.625	N3	C4	H9	111.831
C4	N3	H6	119.182	H7	C4	H8	109.008
H7	C4	H9	108.972	H8	C4	H9	108.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.426
2	O	-0.489
3	N	-0.343
4	C	-0.037
5	H	0.032
6	H	0.179
7	H	0.065
8	H	0.086
9	H	0.080

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

	x	y	z	Total
	-2.902	2.992	0.044	4.169
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.489	3.158	-0.012
y	3.158	-22.483	0.113
z	-0.012	0.113	-24.786

Traceless
	x	y	z
x	-1.855	3.158	-0.012
y	3.158	2.655	0.113
z	-0.012	0.113	-0.800

Polar
3z²-r²	-1.600
x²-y²	-3.007
xy	3.158
xz	-0.012
yz	0.113

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

	x	y	z
x	5.753	-0.132	-0.009
y	-0.132	5.172	-0.005
z	-0.009	-0.005	3.732

<r²> (average value of r²) Å²

<r²>	76.874
(<r²>)^1/2	8.768

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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