CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-209.160062
Energy at 298.15K	-209.166131
HF Energy	-209.160062
Nuclear repulsion energy	119.388035

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3480	27.00
2	A'	3159	3027	12.42
3	A'	3048	2921	55.80
4	A'	2945	2822	95.45
5	A'	1855	1778	478.30
6	A'	1530	1466	27.58
7	A'	1483	1421	9.43
8	A'	1450	1390	3.70
9	A'	1384	1326	9.65
10	A'	1315	1260	100.31
11	A'	1184	1135	19.92
12	A'	1019	976	44.62
13	A'	620	594	14.96
14	A'	339	325	8.11
15	A"	3115	2985	27.62
16	A"	1461	1400	6.52
17	A"	1142	1094	0.13
18	A"	1048	1004	0.40
19	A"	626	600	110.55
20	A"	212	203	0.76
21	A"	99	95	0.71

Unscaled Zero Point Vibrational Energy (zpe) 16332.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15651.1 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 mPW1PW91/cc-pVDZ

A	B	C
1.49095	0.14653	0.13690

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.757	0.000
O2	1.397	-1.231	0.000
N3	0.000	0.570	0.000
C4	-1.324	1.131	0.000
H5	-0.648	-1.376	0.000
H6	0.804	1.187	0.000
H7	-2.055	0.311	0.000
H8	-1.510	1.748	0.893
H9	-1.510	1.748	-0.893

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2113	1.3571	2.4793	1.1172	2.0136	2.5701	3.2073	3.2073
O2	1.2113		2.2794	3.6035	2.0502	2.4903	3.7810	4.2573	4.2573
N3	1.3571	2.2794		1.4383	2.0510	1.0135	2.0716	2.1133	2.1133
C4	2.4793	3.6035	1.4383		2.5964	2.1289	1.0984	1.1012	1.1012
H5	1.1172	2.0502	2.0510	2.5964		2.9460	2.1967	3.3613	3.3613
H6	2.0136	2.4903	1.0135	2.1289	2.9460		2.9904	2.5430	2.5430
H7	2.5701	3.7810	2.0716	1.0984	2.1967	2.9904		1.7773	1.7773
H8	3.2073	4.2573	2.1133	1.1012	3.3613	2.5430	1.7773		1.7860
H9	3.2073	4.2573	2.1133	1.1012	3.3613	2.5430	1.7773	1.7860

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	124.953	C1	N3	H6	115.527
O2	C1	N3	125.028	O2	C1	H5	123.357
N3	C1	H5	111.615	N3	C4	H7	108.764
N3	C4	H8	111.962	N3	C4	H9	111.962
C4	N3	H6	119.520	H7	C4	H8	107.805
H7	C4	H9	107.805	H8	C4	H9	108.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.196
2	O	-0.286
3	N	-0.200
4	C	0.013
5	H	0.002
6	H	0.104
7	H	0.057
8	H	0.057
9	H	0.057

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

	x	y	z	Total
	-2.847	2.719	0.000	3.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.894	3.816	0.000
y	3.816	-24.038	0.000
z	0.000	0.000	-24.348

Traceless
	x	y	z
x	-1.701	3.816	0.000
y	3.816	1.083	0.000
z	0.000	0.000	0.618

Polar
3z²-r²	1.236
x²-y²	-1.856
xy	3.816
xz	0.000
yz	0.000

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

	x	y	z
x	5.587	-1.010	0.000
y	-1.010	5.621	0.000
z	0.000	0.000	3.108

<r²> (average value of r²) Å²

<r²>	88.552
(<r²>)^1/2	9.410

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-209.160062
Energy at 298.15K	-209.166131
HF Energy	-209.160062
Nuclear repulsion energy	119.388035

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 mPW1PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/cc-pVDZ

A	B	C
1.49095	0.14653	0.13690

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

Geometric Data calculated at mPW1PW91/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 mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-209.161779
Energy at 298.15K	-209.167897
HF Energy	-209.161779
Nuclear repulsion energy	121.602357

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3515	27.70
2	A	3192	3059	0.20
3	A	3126	2996	27.65
4	A	3056	2928	45.61
5	A	2969	2845	122.78
6	A	1839	1763	340.22
7	A	1568	1502	105.37
8	A	1479	1417	7.82
9	A	1476	1415	23.94
10	A	1423	1363	19.67
11	A	1413	1354	0.86
12	A	1239	1187	68.82
13	A	1155	1107	19.91
14	A	1146	1098	0.36
15	A	1028	985	0.19
16	A	991	950	22.36
17	A	773	741	0.63
18	A	539	517	38.85
19	A	301	289	13.87
20	A	265	254	68.32
21	A	110	105	0.21

Unscaled Zero Point Vibrational Energy (zpe) 16376.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15693.5 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 mPW1PW91/cc-pVDZ

A	B	C
0.66462	0.20596	0.16211

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.435	0.005
O2	1.367	-0.672	-0.000
N3	-0.471	0.658	-0.021
C4	-1.415	-0.440	0.005
H5	1.457	1.375	0.020
H6	-0.803	1.608	0.057
H7	-2.417	-0.057	-0.221
H8	-1.133	-1.185	-0.750
H9	-1.430	-0.938	0.986

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2163	1.3522	2.4398	1.1123	2.0381	3.3241	2.6786	2.8473
O2	1.2163		2.2685	2.7919	2.0491	3.1482	3.8404	2.6596	2.9784
N3	1.3522	2.2685		1.4478	2.0570	1.0098	2.0828	2.0894	2.1169
C4	2.4398	2.7919	1.4478		3.3971	2.1378	1.0964	1.0978	1.1008
H5	1.1123	2.0491	2.0570	3.3971		2.2719	4.1368	3.7218	3.8236
H6	2.0381	3.1482	1.0098	2.1378	2.2719		2.3352	2.9262	2.7818
H7	3.3241	3.8404	2.0828	1.0964	4.1368	2.3352		1.7900	1.7913
H8	2.6786	2.6596	2.0894	1.0978	3.7218	2.9262	1.7900		1.7787
H9	2.8473	2.9784	2.1169	1.1008	3.8236	2.7818	1.7913	1.7787

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	121.195	C1	N3	H6	118.560
O2	C1	N3	123.975	O2	C1	H5	123.220
N3	C1	H5	112.802	N3	C4	H7	109.117
N3	C4	H8	109.558	N3	C4	H9	111.597
C4	N3	H6	119.820	H7	C4	H8	109.322
H7	C4	H9	109.223	H8	C4	H9	107.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.206
2	O	-0.291
3	N	-0.210
4	C	0.005
5	H	0.007
6	H	0.100
7	H	0.053
8	H	0.076
9	H	0.053

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

	x	y	z	Total
	-2.802	2.511	0.000	3.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.183	2.330	0.000
y	2.330	-21.823	-0.000
z	0.000	-0.000	-24.350

Traceless
	x	y	z
x	-2.096	2.330	0.000
y	2.330	2.943	-0.000
z	0.000	-0.000	-0.847

Polar
3z²-r²	-1.695
x²-y²	-3.360
xy	2.330
xz	0.000
yz	-0.000

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

	x	y	z
x	5.988	0.006	0.000
y	0.006	4.994	0.000
z	0.000	0.000	3.099

<r²> (average value of r²) Å²

<r²>	77.932
(<r²>)^1/2	8.828

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: mPW1PW91/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)