CCCBDB calculation results Page

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	3	no	C1 cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS cis

¹A^'

C1 cis

¹A^'

Conformer 1 (CS cis)

Jump to S1C2 S1C3

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.189778
Energy at 298.15K	-209.195875
HF Energy	-209.189778
Nuclear repulsion energy	119.989430

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 B1B95/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3486	30.32
2	A'	3142	3011	13.43
3	A'	3049	2923	52.26
4	A'	2954	2832	78.54
5	A'	1815	1740	556.15
6	A'	1538	1474	22.05
7	A'	1491	1429	7.62
8	A'	1467	1406	7.22
9	A'	1398	1340	12.77
10	A'	1314	1260	109.39
11	A'	1177	1128	25.17
12	A'	1019	977	40.63
13	A'	618	592	13.83
14	A'	346	331	8.05
15	A"	3106	2978	22.88
16	A"	1485	1423	6.28
17	A"	1152	1104	0.47
18	A"	1044	1001	1.59
19	A"	620	594	110.47
20	A"	208	199	0.32
21	A"	111	107	0.39

Unscaled Zero Point Vibrational Energy (zpe) 16344.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15665.7 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 B1B95/aug-cc-pVTZ

A	B	C
1.50655	0.14787	0.13814

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.748	0.000
O2	1.397	-1.219	0.000
N3	0.000	0.570	0.000
C4	-1.330	1.116	0.000
H5	-0.626	-1.372	0.000
H6	0.791	1.190	0.000
H7	-2.043	0.295	0.000
H8	-1.515	1.723	0.885
H9	-1.515	1.723	-0.885

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2077	1.3485	2.4664	1.1036	2.0034	2.5507	3.1827	3.1827
O2	1.2077		2.2696	3.5900	2.0285	2.4840	3.7582	4.2328	4.2328
N3	1.3485	2.2696		1.4377	2.0398	1.0053	2.0609	2.0995	2.0995
C4	2.4664	3.5900	1.4377		2.5855	2.1223	1.0870	1.0890	1.0890
H5	1.1036	2.0285	2.0398	2.5855		2.9275	2.1878	3.3394	3.3394
H6	2.0034	2.4840	1.0053	2.1223	2.9275		2.9716	2.5267	2.5267
H7	2.5507	3.7582	2.0609	1.0870	2.1878	2.9716		1.7608	1.7608
H8	3.1827	4.2328	2.0995	1.0890	3.3394	2.5267	1.7608		1.7700
H9	3.1827	4.2328	2.0995	1.0890	3.3394	2.5267	1.7608	1.7700

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	124.531	C1	N3	H6	115.905
O2	C1	N3	125.133	O2	C1	H5	122.667
N3	C1	H5	112.200	N3	C4	H7	108.634
N3	C4	H8	111.642	N3	C4	H9	111.642
C4	N3	H6	119.565	H7	C4	H8	108.038
H7	C4	H9	108.038	H8	C4	H9	108.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	O	-0.616
3	N	0.003
4	C	-0.953
5	H	0.559
6	H	0.142
7	H	0.375
8	H	0.351
9	H	0.351

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

	x	y	z	Total
	-3.165	2.844	0.000	4.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.938	4.209	0.000
y	4.209	-24.465	0.000
z	0.000	0.000	-24.770

Traceless
	x	y	z
x	-2.320	4.209	0.000
y	4.209	1.389	0.000
z	0.000	0.000	0.931

Polar
3z²-r²	1.862
x²-y²	-2.473
xy	4.209
xz	0.000
yz	0.000

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

	x	y	z
x	6.714	-1.173	0.000
y	-1.173	6.595	0.000
z	0.000	0.000	4.317

<r²> (average value of r²) Å²

<r²>	88.231
(<r²>)^1/2	9.393

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.189778
Energy at 298.15K	-209.195875
HF Energy	-209.189778
Nuclear repulsion energy	119.989430

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 B1B95/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVTZ

A	B	C
1.50655	0.14787	0.13814

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B1B95/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.189464
Energy at 298.15K
HF Energy	-209.189464
Nuclear repulsion energy	122.072595

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 B1B95/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVTZ

A	B	C
1.50655	0.14787	0.13814

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

Geometric Data calculated at B1B95/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.434	0.003
O2	1.360	-0.670	0.000
N3	-0.467	0.655	-0.019
C4	-1.412	-0.438	0.005
H5	1.454	1.357	0.017
H6	-0.792	1.599	0.057
H7	-2.403	-0.053	-0.209
H8	-1.138	-1.169	-0.750
H9	-1.417	-0.935	0.973

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2119	1.3447	2.4323	1.0984	2.0222	3.3053	2.6696	2.8274
O2	1.2119		2.2570	2.7813	2.0293	3.1281	3.8192	2.6560	2.9544
N3	1.3447	2.2570		1.4449	2.0452	1.0014	2.0703	2.0767	2.1012
C4	2.4323	2.7813	1.4449		3.3811	2.1297	1.0849	1.0858	1.0883
H5	1.0984	2.0293	2.0452	3.3811		2.2594	4.1128	3.7000	3.7956
H6	2.0222	3.1281	1.0014	2.1297	2.2594		2.3226	2.9041	2.7658
H7	3.3053	3.8192	2.0703	1.0849	4.1128	2.3226		1.7716	1.7738
H8	2.6696	2.6560	2.0767	1.0858	3.7000	2.9041	1.7716		1.7611
H9	2.8274	2.9544	2.1012	1.0883	3.7956	2.7658	1.7738	1.7611

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	121.326	C1	N3	H6	118.331
O2	C1	N3	123.883	O2	C1	H5	122.824
N3	C1	H5	113.292	N3	C4	H7	109.022
N3	C4	H8	109.478	N3	C4	H9	111.305
C4	N3	H6	119.954	H7	C4	H8	109.405
H7	C4	H9	109.412	H8	C4	H9	108.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	O	-0.598
3	N	-0.026
4	C	-0.935
5	H	0.527
6	H	0.099
7	H	0.371
8	H	0.394
9	H	0.320

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

	x	y	z	Total
	-2.821	2.516	-0.605	3.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.610	2.837	0.489
y	2.837	-22.853	-0.929
z	0.489	-0.929	-24.779

Traceless
	x	y	z
x	-1.794	2.837	0.489
y	2.837	2.341	-0.929
z	0.489	-0.929	-0.547

Polar
3z²-r²	-1.095
x²-y²	-2.757
xy	2.837
xz	0.489
yz	-0.929

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

	x	y	z
x	6.714	-1.173	0.000
y	-1.173	6.595	0.000
z	0.000	0.000	4.317

<r²> (average value of r²) Å²

<r²>	77.392
(<r²>)^1/2	8.797

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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