CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/TZVP

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/TZVP

	hartrees
Energy at 0K	-209.282991
Energy at 298.15K	-209.289052
HF Energy	-209.282991
Nuclear repulsion energy	119.228951

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3462	25.28
2	A'	3115	3001	16.21
3	A'	3027	2916	53.98
4	A'	2930	2823	88.46
5	A'	1784	1719	509.82
6	A'	1537	1480	17.01
7	A'	1487	1432	3.98
8	A'	1473	1419	6.51
9	A'	1403	1352	9.36
10	A'	1302	1254	118.01
11	A'	1157	1115	36.66
12	A'	1010	973	44.60
13	A'	612	589	14.15
14	A'	344	332	8.16
15	A"	3076	2964	28.85
16	A"	1489	1435	6.44
17	A"	1151	1109	0.44
18	A"	1037	999	1.06
19	A"	624	601	125.75
20	A"	202	194	0.49
21	A"	103	99	0.48

Unscaled Zero Point Vibrational Energy (zpe) 16227.6 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 15633.7 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 B3LYPultrafine/TZVP

A	B	C
1.49790	0.14557	0.13608

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.758	0.000
O2	1.403	-1.232	0.000
N3	0.000	0.569	0.000
C4	-1.336	1.133	0.000
H5	-0.627	-1.383	0.000
H6	0.796	1.191	0.000
H7	-2.062	0.319	0.000
H8	-1.513	1.744	0.888
H9	-1.513	1.744	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2135	1.3574	2.4910	1.1063	2.0146	2.5827	3.2068	3.2068
O2	1.2135		2.2827	3.6184	2.0354	2.4974	3.7958	4.2598	4.2598
N3	1.3574	2.2827		1.4502	2.0507	1.0102	2.0768	2.1116	2.1116
C4	2.4910	3.6184	1.4502		2.6142	2.1331	1.0902	1.0927	1.0927
H5	1.1063	2.0354	2.0507	2.6142		2.9415	2.2265	3.3697	3.3697
H6	2.0146	2.4974	1.0102	2.1331	2.9415		2.9880	2.5353	2.5353
H7	2.5827	3.7958	2.0768	1.0902	2.2265	2.9880		1.7664	1.7664
H8	3.2068	4.2598	2.1116	1.0927	3.3697	2.5353	1.7664		1.7766
H9	3.2068	4.2598	2.1116	1.0927	3.3697	2.5353	1.7664	1.7766

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	125.022	C1	N3	H6	115.841
O2	C1	N3	125.127	O2	C1	H5	122.593
N3	C1	H5	112.280	N3	C4	H7	108.851
N3	C4	H8	111.510	N3	C4	H9	111.510
C4	N3	H6	119.137	H7	C4	H8	108.036
H7	C4	H9	108.036	H8	C4	H9	108.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.210
2	O	-0.365
3	N	-0.270
4	C	-0.244
5	H	0.033
6	H	0.242
7	H	0.121
8	H	0.137
9	H	0.137

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

	x	y	z	Total
	-3.215	2.891	0.000	4.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.108	4.259	0.000
y	4.259	-24.791	0.000
z	0.000	0.000	-25.070

Traceless
	x	y	z
x	-2.178	4.259	0.000
y	4.259	1.298	0.000
z	0.000	0.000	0.880

Polar
3z²-r²	1.760
x²-y²	-2.317
xy	4.259
xz	0.000
yz	0.000

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

	x	y	z
x	6.114	-1.163	0.000
y	-1.163	6.153	0.000
z	0.000	0.000	3.735

<r²> (average value of r²) Å²

<r²>	89.470
(<r²>)^1/2	9.459

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-209.282991
Energy at 298.15K	-209.289052
HF Energy	-209.282991
Nuclear repulsion energy	119.228951

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/TZVP

A	B	C
1.49790	0.14557	0.13608

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

Geometric Data calculated at B3LYPultrafine/TZVP

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/TZVP

	hartrees
Energy at 0K	-209.284656
Energy at 298.15K	-209.290701
HF Energy	-209.284656
Nuclear repulsion energy	121.319965

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3625	3493	25.02
2	A	3149	3033	0.91
3	A	3084	2971	29.50
4	A	3033	2922	43.47
5	A	2944	2836	114.48
6	A	1776	1711	351.82
7	A	1557	1500	102.43
8	A	1506	1451	8.52
9	A	1494	1440	36.72
10	A	1448	1395	21.24
11	A	1428	1376	6.20
12	A	1219	1175	79.37
13	A	1163	1121	25.72
14	A	1155	1112	0.96
15	A	1018	981	0.03
16	A	950	915	18.31
17	A	771	743	0.69
18	A	547	527	50.41
19	A	296	285	13.73
20	A	282	272	70.49
21	A	61	58	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16253.9 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 15659.0 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/TZVP

A	B	C
0.66970	0.20261	0.16027

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.433	0.003
O2	1.381	-0.671	0.000
N3	-0.470	0.655	-0.019
C4	-1.431	-0.438	0.004
H5	1.458	1.363	0.016
H6	-0.795	1.605	0.057
H7	-2.423	-0.043	-0.209
H8	-1.169	-1.177	-0.752
H9	-1.445	-0.938	0.976

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2181	1.3542	2.4572	1.1025	2.0334	3.3301	2.7027	2.8578
O2	1.2181		2.2768	2.8223	2.0354	3.1491	3.8614	2.7069	3.0018
N3	1.3542	2.2768		1.4565	2.0538	1.0067	2.0831	2.0934	2.1164
C4	2.4572	2.8223	1.4565		3.4050	2.1406	1.0887	1.0893	1.0924
H5	1.1025	2.0354	2.0538	3.4050		2.2662	4.1340	3.7341	3.8266
H6	2.0334	3.1491	1.0067	2.1406	2.2662		2.3315	2.9207	2.7809
H7	3.3301	3.8614	2.0831	1.0887	4.1340	2.3315		1.7755	1.7782
H8	2.7027	2.7069	2.0934	1.0893	3.7341	2.9207	1.7755		1.7662
H9	2.8578	3.0018	2.1164	1.0924	3.8266	2.7809	1.7782	1.7662

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	121.875	C1	N3	H6	118.175
O2	C1	N3	124.449	O2	C1	H5	122.506
N3	C1	H5	113.043	N3	C4	H7	109.005
N3	C4	H8	109.788	N3	C4	H9	111.470
C4	N3	H6	119.572	H7	C4	H8	109.210
H7	C4	H9	109.235	H8	C4	H9	108.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.230
2	O	-0.379
3	N	-0.293
4	C	-0.264
5	H	0.044
6	H	0.237
7	H	0.130
8	H	0.164
9	H	0.130

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

	x	y	z	Total
	-3.053	2.664	0.000	4.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.111	2.841	-0.000
y	2.841	-22.639	0.001
z	-0.000	0.001	-25.115

Traceless
	x	y	z
x	-2.235	2.841	-0.000
y	2.841	2.974	0.001
z	-0.000	0.001	-0.739

Polar
3z²-r²	-1.479
x²-y²	-3.472
xy	2.841
xz	-0.000
yz	0.001

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

	x	y	z
x	6.586	-0.199	0.000
y	-0.199	5.472	0.000
z	0.000	0.000	3.760

<r²> (average value of r²) Å²

<r²>	79.087
(<r²>)^1/2	8.893

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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