CCCBDB calculation results Page

using model chemistry: SVWN/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 SVWN/6-31G*

	hartrees
Energy at 0K	-208.102936
Energy at 298.15K	-208.109033
HF Energy	-208.102936
Nuclear repulsion energy	119.410460

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3443	22.31
2	A'	3068	3010	8.55
3	A'	2973	2916	46.36
4	A'	2835	2781	99.78
5	A'	1837	1802	392.25
6	A'	1500	1471	27.78
7	A'	1452	1425	15.42
8	A'	1419	1392	6.88
9	A'	1348	1323	16.30
10	A'	1285	1261	43.39
11	A'	1169	1146	17.21
12	A'	1001	982	46.99
13	A'	611	600	16.75
14	A'	340	334	8.88
15	A"	3037	2979	20.63
16	A"	1440	1412	9.19
17	A"	1114	1093	0.01
18	A"	995	976	0.66
19	A"	634	622	127.14
20	A"	228	223	1.64
21	A"	132	130	0.74

Unscaled Zero Point Vibrational Energy (zpe) 15963.2 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 15659.9 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 SVWN/6-31G*

A	B	C
1.48294	0.14717	0.13742

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	-0.751	0.000
O2	1.395	-1.234	0.000
N3	0.000	0.573	0.000
C4	-1.318	1.127	0.000
H5	-0.666	-1.364	0.000
H6	0.816	1.190	0.000
H7	-2.041	0.292	0.000
H8	-1.514	1.743	0.897
H9	-1.514	1.743	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2170	1.3536	2.4643	1.1246	2.0143	2.5426	3.1991	3.1991
O2	1.2170		2.2829	3.5959	2.0648	2.4914	3.7596	4.2573	4.2573
N3	1.3536	2.2829		1.4292	2.0484	1.0225	2.0602	2.1127	2.1127
C4	2.4643	3.5959	1.4292		2.5745	2.1347	1.1041	1.1055	1.1055
H5	1.1246	2.0648	2.0484	2.5745		2.9521	2.1527	3.3427	3.3427
H6	2.0143	2.4914	1.0225	2.1347	2.9521		2.9945	2.5571	2.5571
H7	2.5426	3.7596	2.0602	1.1041	2.1527	2.9945		1.7847	1.7847
H8	3.1991	4.2573	2.1127	1.1055	3.3427	2.5571	1.7847		1.7937
H9	3.1991	4.2573	2.1127	1.1055	3.3427	2.5571	1.7847	1.7937

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	124.610	C1	N3	H6	115.223
O2	C1	N3	125.176	O2	C1	H5	123.666
N3	C1	H5	111.158	N3	C4	H7	108.142
N3	C4	H8	112.293	N3	C4	H9	112.293
C4	N3	H6	120.168	H7	C4	H8	107.742
H7	C4	H9	107.742	H8	C4	H9	108.435

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.255
2	O	-0.409
3	N	-0.467
4	C	-0.428
5	H	0.109
6	H	0.347
7	H	0.200
8	H	0.197
9	H	0.197

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

	x	y	z	Total
	-2.713	2.856	0.000	3.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.778	3.739	0.000
y	3.739	-24.083	0.000
z	0.000	0.000	-24.585

Traceless
	x	y	z
x	-1.444	3.739	0.000
y	3.739	1.099	0.000
z	0.000	0.000	0.345

Polar
3z²-r²	0.690
x²-y²	-1.695
xy	3.739
xz	0.000
yz	0.000

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

	x	y	z
x	5.691	-1.104	0.000
y	-1.104	5.818	0.000
z	0.000	0.000	3.034

<r²> (average value of r²) Å²

<r²>	88.332
(<r²>)^1/2	9.398

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-208.102936
Energy at 298.15K	-208.109033
HF Energy	-208.102936
Nuclear repulsion energy	119.410460

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 SVWN/6-31G*

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

A	B	C
1.48294	0.14717	0.13742

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

Geometric Data calculated at SVWN/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 SVWN/6-31G*

	hartrees
Energy at 0K	-208.105189
Energy at 298.15K	-208.111334
HF Energy	-208.105189
Nuclear repulsion energy	121.946858

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3478	21.39
2	A	3089	3031	0.13
3	A	3052	2994	19.31
4	A	2983	2927	37.95
5	A	2883	2828	114.55
6	A	1815	1781	256.85
7	A	1530	1501	83.25
8	A	1462	1434	11.17
9	A	1450	1423	27.24
10	A	1385	1358	23.26
11	A	1372	1346	8.88
12	A	1215	1192	38.31
13	A	1124	1103	24.69
14	A	1118	1097	0.11
15	A	998	979	26.51
16	A	973	955	0.04
17	A	762	748	0.00
18	A	548	537	53.82
19	A	303	297	15.82
20	A	295	289	71.53
21	A	131	129	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16015.8 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 15711.5 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 SVWN/6-31G*

A	B	C
0.65275	0.21147	0.16481

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.853	0.442	0.005
O2	1.351	-0.673	-0.001
N3	-0.477	0.662	-0.019
C4	-1.391	-0.447	0.005
H5	1.451	1.387	0.015
H6	-0.824	1.618	0.054
H7	-2.405	-0.090	-0.227
H8	-1.078	-1.187	-0.750
H9	-1.392	-0.947	0.990

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2219	1.3484	2.4143	1.1175	2.0485	3.3096	2.6376	2.8175
O2	1.2219		2.2642	2.7517	2.0625	3.1596	3.8081	2.5942	2.9292
N3	1.3484	2.2642		1.4380	2.0596	1.0189	2.0800	2.0773	2.1080
C4	2.4143	2.7517	1.4380		3.3824	2.1419	1.0997	1.1019	1.1043
H5	1.1175	2.0625	2.0596	3.3824		2.2869	4.1359	3.6886	3.8045
H6	2.0485	3.1596	1.0189	2.1419	2.2869		2.3437	2.9283	2.7880
H7	3.3096	3.8081	2.0800	1.0997	4.1359	2.3437		1.7991	1.8002
H8	2.6376	2.5942	2.0773	1.1019	3.6886	2.9283	1.7991		1.7842
H9	2.8175	2.9292	2.1080	1.1043	3.8045	2.7880	1.8002	1.7842

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	120.066	C1	N3	H6	119.183
O2	C1	N3	123.429	O2	C1	H5	123.616
N3	C1	H5	112.948	N3	C4	H7	109.370
N3	C4	H8	109.026	N3	C4	H9	111.352
C4	N3	H6	120.375	H7	C4	H8	109.606
H7	C4	H9	109.519	H8	C4	H9	107.942

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.251
2	O	-0.406
3	N	-0.483
4	C	-0.435
5	H	0.119
6	H	0.341
7	H	0.191
8	H	0.230
9	H	0.191

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

	x	y	z	Total
	-2.839	2.492	0.000	3.777
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.119	2.079	0.000
y	2.079	-21.787	0.000
z	0.000	0.000	-24.596

Traceless
	x	y	z
x	-1.927	2.079	0.000
y	2.079	3.070	0.000
z	0.000	0.000	-1.143

Polar
3z²-r²	-2.286
x²-y²	-3.332
xy	2.079
xz	0.000
yz	0.000

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

	x	y	z
x	6.200	-0.002	-0.000
y	-0.002	5.051	-0.000
z	-0.000	-0.000	3.017

<r²> (average value of r²) Å²

<r²>	77.013
(<r²>)^1/2	8.776

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

using model chemistry: SVWN/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)