CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.233478
Energy at 298.15K	-209.239525
HF Energy	-209.233478
Nuclear repulsion energy	118.820721

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3485	26.15
2	A'	3123	3031	13.84
3	A'	3027	2937	55.98
4	A'	2943	2856	76.89
5	A'	1768	1716	531.97
6	A'	1516	1471	19.04
7	A'	1469	1426	3.04
8	A'	1445	1402	5.16
9	A'	1378	1337	10.18
10	A'	1298	1259	113.73
11	A'	1158	1123	27.33
12	A'	1005	975	40.01
13	A'	607	589	13.61
14	A'	342	332	7.89
15	A"	3083	2992	25.16
16	A"	1458	1415	6.20
17	A"	1139	1105	0.43
18	A"	1026	995	2.40
19	A"	619	600	110.02
20	A"	203	197	0.22
21	A"	101	98	0.42

Unscaled Zero Point Vibrational Energy (zpe) 16148.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 15670.5 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
1.48382	0.14482	0.13535

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

Geometric Data calculated at B3LYPultrafine/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	2.5871	3.2157	3.2157
O2	1.2207		2.2894	3.6279	2.0459	2.4993	3.8073	4.2724	4.2724
N3	1.3606	2.2894		1.4521	2.0620	1.0131	2.0828	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		2.9534	2.2343	3.3868	3.3868
H6	2.0179	2.4993	1.0131	2.1391	2.9534		2.9984	2.5433	2.5433
H7	2.5871	3.8073	2.0828	1.0970	2.2343	2.9984		1.7790	1.7790
H8	3.2157	4.2724	2.1175	1.0996	3.3868	2.5433	1.7790		1.7877
H9	3.2157	4.2724	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	125.007	C1	N3	H6	115.676
O2	C1	N3	124.888	O2	C1	H5	122.500
N3	C1	H5	112.612	N3	C4	H7	108.788
N3	C4	H8	111.420	N3	C4	H9	111.420
C4	N3	H6	119.318	H7	C4	H8	108.172
H7	C4	H9	108.172	H8	C4	H9	108.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	-0.376
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	4.341
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	-24.916	0.000
z	0.000	0.000	-25.169

Traceless
	x	y	z
x	-2.365	4.313	0.000
y	4.313	1.372	0.000
z	0.000	0.000	0.993

Polar
3z²-r²	1.986
x²-y²	-2.492
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	4.391

<r²> (average value of r²) Å²

<r²>	89.996
(<r²>)^1/2	9.487

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.233478
Energy at 298.15K	-209.239525
HF Energy	-209.233478
Nuclear repulsion energy	118.820721

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 B3LYPultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVDZ

A	B	C
1.48382	0.14482	0.13535

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

Geometric Data calculated at B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.235194
Energy at 298.15K	-209.241191
HF Energy	-209.235194
Nuclear repulsion energy	120.916791

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3518	24.13
2	A	3157	3063	0.58
3	A	3092	3001	25.37
4	A	3035	2945	45.88
5	A	2958	2871	101.48
6	A	1759	1707	367.03
7	A	1553	1507	107.87
8	A	1474	1430	6.84
9	A	1470	1427	20.22
10	A	1422	1380	16.53
11	A	1405	1364	7.53
12	A	1221	1184	71.88
13	A	1153	1118	22.78
14	A	1141	1107	0.90
15	A	1013	983	0.12
16	A	955	927	20.16
17	A	761	738	0.83
18	A	547	530	43.68
19	A	293	284	13.79
20	A	280	272	63.29
21	A	42	40	0.13

Unscaled Zero Point Vibrational Energy (zpe) 16177.4 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 15698.5 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.66372	0.20182	0.15949

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

Geometric Data calculated at B3LYPultrafine/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	-0.209
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	2.7095	2.8662
O2	1.2242		2.2828	2.8270	2.0472	3.1573	3.8732	2.7092	3.0057
N3	1.3582	2.2828		1.4588	2.0651	1.0096	2.0896	2.0993	2.1232
C4	2.4636	2.8270	1.4588		3.4186	2.1466	1.0957	1.0966	1.0996
H5	1.1092	2.0472	2.0651	3.4186		2.2747	4.1518	3.7480	3.8418
H6	2.0372	3.1573	1.0096	2.1466	2.2747		2.3389	2.9305	2.7915
H7	3.3417	3.8732	2.0896	1.0957	4.1518	2.3389		1.7887	1.7908
H8	2.7095	2.7092	2.0993	1.0966	3.7480	2.9305	1.7887		1.7782
H9	2.8662	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	121.944	C1	N3	H6	117.971
O2	C1	N3	124.173	O2	C1	H5	122.568
N3	C1	H5	113.258	N3	C4	H7	108.942
N3	C4	H8	109.658	N3	C4	H9	111.406
C4	N3	H6	119.715	H7	C4	H8	109.353
H7	C4	H9	109.323	H8	C4	H9	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.761
2	O	-0.469
3	N	0.023
4	C	1.077
5	H	-0.361
6	H	-0.187
7	H	-0.263
8	H	-0.316
9	H	-0.263

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

	x	y	z	Total
	-3.036	2.619	-0.000	4.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.270	2.858	0.000
y	2.858	-22.909	-0.000
z	0.000	-0.000	-25.241

Traceless
	x	y	z
x	-2.195	2.858	0.000
y	2.858	2.847	-0.000
z	0.000	-0.000	-0.652

Polar
3z²-r²	-1.304
x²-y²	-3.361
xy	2.858
xz	0.000
yz	-0.000

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	6.173	0.000
z	0.000	0.000	4.443

<r²> (average value of r²) Å²

<r²>	79.537
(<r²>)^1/2	8.918

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

using model chemistry: B3LYPultrafine/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)