CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVDZ

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 B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.233475
Energy at 298.15K	-209.239515
HF Energy	-209.233475
Nuclear repulsion energy	118.820965

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3484	26.12
2	A'	3124	3032	13.80
3	A'	3028	2938	56.01
4	A'	2944	2857	76.97
5	A'	1768	1716	532.09
6	A'	1515	1470	19.04
7	A'	1469	1426	2.91
8	A'	1444	1402	5.29
9	A'	1378	1337	9.88
10	A'	1298	1260	114.02
11	A'	1158	1123	27.34
12	A'	1005	975	40.10
13	A'	608	590	13.61
14	A'	342	332	7.88
15	A"	3084	2993	25.16
16	A"	1458	1415	6.20
17	A"	1139	1105	0.44
18	A"	1026	996	2.44
19	A"	620	601	110.10
20	A"	203	197	0.21
21	A"	97	94	0.41

Unscaled Zero Point Vibrational Energy (zpe) 16148.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 15670.4 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 B3LYP/aug-cc-pVDZ

A	B	C
1.48387	0.14482	0.13535

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.761	0.000
O2	1.406	-1.237	0.000
N3	0.000	0.570	0.000
C4	-1.336	1.139	0.000
H5	-0.634	-1.392	0.000
H6	0.802	1.189	0.000
H7	-2.068	0.322	0.000
H8	-1.510	1.755	0.894
H9	-1.510	1.755	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2207	1.3606	2.4953	1.1122	2.0179	2.5870	3.2157	3.2157
O2	1.2207		2.2895	3.6279	2.0459	2.4994	3.8072	4.2725	4.2725
N3	1.3606	2.2895		1.4521	2.0620	1.0131	2.0827	2.1175	2.1175
C4	2.4953	3.6279	1.4521		2.6263	2.1391	1.0970	1.0996	1.0996
H5	1.1122	2.0459	2.0620	2.6263		2.9535	2.2342	3.3868	3.3868
H6	2.0179	2.4994	1.0131	2.1391	2.9535		2.9984	2.5433	2.5433
H7	2.5870	3.8072	2.0827	1.0970	2.2342	2.9984		1.7790	1.7790
H8	3.2157	4.2725	2.1175	1.0996	3.3868	2.5433	1.7790		1.7877
H9	3.2157	4.2725	2.1175	1.0996	3.3868	2.5433	1.7790	1.7877

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	125.006	C1	N3	H6	115.674
O2	C1	N3	124.898	O2	C1	H5	122.489
N3	C1	H5	112.613	N3	C4	H7	108.785
N3	C4	H8	111.421	N3	C4	H9	111.421
C4	N3	H6	119.319	H7	C4	H8	108.173
H7	C4	H9	108.173	H8	C4	H9	108.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.801
2	O	-0.486
3	N	0.053
4	C	1.081
5	H	-0.377
6	H	-0.229
7	H	-0.315
8	H	-0.264
9	H	-0.264

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

	x	y	z	Total
	-3.243	2.885	0.000	4.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.407	4.313	0.000
y	4.313	-24.917	0.000
z	0.000	0.000	-25.169

Traceless
	x	y	z
x	-2.365	4.313	0.000
y	4.313	1.371	0.000
z	0.000	0.000	0.993

Polar
3z²-r²	1.987
x²-y²	-2.491
xy	4.313
xz	0.000
yz	0.000

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

	x	y	z
x	6.895	-1.232	0.000
y	-1.232	6.802	0.000
z	0.000	0.000	4.392

<r²> (average value of r²) Å²

<r²>	89.997
(<r²>)^1/2	9.487

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.233475
Energy at 298.15K	-209.239515
HF Energy	-209.233475
Nuclear repulsion energy	118.820965

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 B3LYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVDZ

A	B	C
1.48387	0.14482	0.13535

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.235197
Energy at 298.15K	-209.241202
HF Energy	-209.235197
Nuclear repulsion energy	120.919035

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3625	3518	24.15
2	A	3157	3064	0.58
3	A	3093	3001	25.36
4	A	3035	2945	45.87
5	A	2959	2871	101.52
6	A	1759	1707	366.95
7	A	1554	1508	107.89
8	A	1474	1431	6.85
9	A	1471	1427	20.03
10	A	1422	1380	16.70
11	A	1405	1364	7.40
12	A	1221	1185	71.89
13	A	1153	1119	22.84
14	A	1141	1108	0.90
15	A	1013	983	0.12
16	A	955	927	20.12
17	A	761	738	0.84
18	A	550	534	44.22
19	A	294	285	13.76
20	A	280	272	62.66
21	A	44	43	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16182.8 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 15703.8 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 B3LYP/aug-cc-pVDZ

A	B	C
0.66365	0.20185	0.15950

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.869	0.437	0.003
O2	1.383	-0.674	0.000
N3	-0.471	0.656	-0.019
C4	-1.434	-0.440	0.004
H5	1.466	1.371	0.017
H6	-0.796	1.609	0.057
H7	-2.432	-0.041	-0.210
H8	-1.167	-1.181	-0.759
H9	-1.445	-0.943	0.982

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2242	1.3582	2.4636	1.1092	2.0372	3.3417	2.7093	2.8661
O2	1.2242		2.2828	2.8270	2.0471	3.1573	3.8732	2.7089	3.0057
N3	1.3582	2.2828		1.4588	2.0651	1.0096	2.0897	2.0992	2.1232
C4	2.4636	2.8270	1.4588		3.4186	2.1466	1.0957	1.0966	1.0996
H5	1.1092	2.0471	2.0651	3.4186		2.2748	4.1519	3.7478	3.8418
H6	2.0372	3.1573	1.0096	2.1466	2.2748		2.3390	2.9304	2.7915
H7	3.3417	3.8732	2.0897	1.0957	4.1519	2.3390		1.7888	1.7908
H8	2.7093	2.7089	2.0992	1.0966	3.7478	2.9304	1.7888		1.7782
H9	2.8661	3.0057	2.1232	1.0996	3.8418	2.7915	1.7908	1.7782

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	121.942	C1	N3	H6	117.971
O2	C1	N3	124.174	O2	C1	H5	122.565
N3	C1	H5	113.260	N3	C4	H7	108.945
N3	C4	H8	109.650	N3	C4	H9	111.405
C4	N3	H6	119.718	H7	C4	H8	109.357
H7	C4	H9	109.321	H8	C4	H9	108.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.761
2	O	-0.469
3	N	0.023
4	C	1.076
5	H	-0.361
6	H	-0.187
7	H	-0.263
8	H	-0.316
9	H	-0.264

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

	x	y	z	Total
	-3.036	2.620	-0.001	4.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.270	2.859	0.000
y	2.859	-22.908	-0.001
z	0.000	-0.001	-25.241

Traceless
	x	y	z
x	-2.195	2.859	0.000
y	2.859	2.847	-0.001
z	0.000	-0.001	-0.653

Polar
3z²-r²	-1.305
x²-y²	-3.362
xy	2.859
xz	0.000
yz	-0.001

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

	x	y	z
x	7.336	-0.110	0.000
y	-0.110	6.174	0.000
z	0.000	0.000	4.444

<r²> (average value of r²) Å²

<r²>	79.532
(<r²>)^1/2	8.918

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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