CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

	hartrees
Energy at 0K	-209.171428
Energy at 298.15K	-209.177486
HF Energy	-209.171428
Nuclear repulsion energy	119.420894

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3489	16.51
2	A'	3130	3013	20.00
3	A'	3033	2919	60.00
4	A'	2932	2823	105.96
5	A'	1829	1761	488.83
6	A'	1548	1491	21.75
7	A'	1501	1445	6.36
8	A'	1475	1420	4.69
9	A'	1403	1350	7.65
10	A'	1314	1265	106.31
11	A'	1176	1132	28.20
12	A'	1019	981	47.93
13	A'	616	593	14.99
14	A'	343	330	8.44
15	A"	3089	2974	36.55
16	A"	1499	1443	7.89
17	A"	1154	1111	0.31
18	A"	1037	998	0.57
19	A"	642	618	136.16
20	A"	203	195	1.10
21	A"	98	94	0.81

Unscaled Zero Point Vibrational Energy (zpe) 16331.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15722.3 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 B3PW91/6-311G*

A	B	C
1.50264	0.14608	0.13657

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.759	0.000
O2	1.395	-1.235	0.000
N3	0.000	0.569	0.000
C4	-1.327	1.137	0.000
H5	-0.636	-1.380	0.000
H6	0.800	1.185	0.000
H7	-2.058	0.326	0.000
H8	-1.504	1.749	0.889
H9	-1.504	1.749	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2096	1.3574	2.4867	1.1097	2.0112	2.5804	3.2056	3.2056
O2	1.2096		2.2807	3.6102	2.0365	2.4928	3.7897	4.2550	4.2550
N3	1.3574	2.2807		1.4429	2.0497	1.0096	2.0723	2.1087	2.1087
C4	2.4867	3.6102	1.4429		2.6091	2.1268	1.0919	1.0945	1.0945
H5	1.1097	2.0365	2.0497	2.6091		2.9394	2.2204	3.3667	3.3667
H6	2.0112	2.4928	1.0096	2.1268	2.9394		2.9840	2.5330	2.5330
H7	2.5804	3.7897	2.0723	1.0919	2.2204	2.9840		1.7675	1.7675
H8	3.2056	4.2550	2.1087	1.0945	3.3667	2.5330	1.7675		1.7787
H9	3.2056	4.2550	2.1087	1.0945	3.3667	2.5330	1.7675	1.7787

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	125.219	C1	N3	H6	115.573
O2	C1	N3	125.265	O2	C1	H5	122.758
N3	C1	H5	111.977	N3	C4	H7	108.891
N3	C4	H8	111.674	N3	C4	H9	111.674
C4	N3	H6	119.208	H7	C4	H8	107.883
H7	C4	H9	107.883	H8	C4	H9	108.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.215
2	O	-0.369
3	N	-0.528
4	C	-0.501
5	H	0.145
6	H	0.345
7	H	0.226
8	H	0.233
9	H	0.233

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

	x	y	z	Total
	-2.976	2.814	0.000	4.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.180	4.030	0.000
y	4.030	-24.197	0.000
z	0.000	0.000	-24.702

Traceless
	x	y	z
x	-1.730	4.030	0.000
y	4.030	1.244	0.000
z	0.000	0.000	0.486

Polar
3z²-r²	0.972
x²-y²	-1.983
xy	4.030
xz	0.000
yz	0.000

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

	x	y	z
x	5.636	-1.040	0.000
y	-1.040	5.687	0.000
z	0.000	0.000	3.241

<r²> (average value of r²) Å²

<r²>	88.841
(<r²>)^1/2	9.426

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-209.171428
Energy at 298.15K	-209.177486
HF Energy	-209.171428
Nuclear repulsion energy	119.420894

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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*

A	B	C
1.50264	0.14608	0.13657

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-209.173119
Energy at 298.15K	-209.179225
HF Energy	-209.173119
Nuclear repulsion energy	121.613119

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3520	16.44
2	A	3167	3049	1.88
3	A	3097	2981	37.32
4	A	3039	2926	48.61
5	A	2945	2835	138.94
6	A	1817	1750	338.31
7	A	1578	1520	106.24
8	A	1515	1458	9.45
9	A	1505	1449	31.17
10	A	1447	1393	22.93
11	A	1427	1374	3.18
12	A	1234	1188	73.34
13	A	1166	1122	23.14
14	A	1157	1114	0.66
15	A	1017	979	0.23
16	A	976	939	20.50
17	A	775	747	0.64
18	A	552	531	55.81
19	A	298	287	13.45
20	A	282	272	78.38
21	A	92	88	0.06

Unscaled Zero Point Vibrational Energy (zpe) 16371.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15760.9 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 B3PW91/6-311G*

A	B	C
0.67001	0.20446	0.16145

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.433	0.004
O2	1.376	-0.668	-0.000
N3	-0.472	0.656	-0.020
C4	-1.421	-0.440	0.005
H5	1.455	1.366	0.017
H6	-0.803	1.604	0.057
H7	-2.417	-0.055	-0.217
H8	-1.147	-1.180	-0.749
H9	-1.435	-0.937	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2149	1.3528	2.4445	1.1053	2.0360	3.3226	2.6838	2.8466
O2	1.2149		2.2733	2.8060	2.0357	3.1480	3.8478	2.6804	2.9885
N3	1.3528	2.2733		1.4505	2.0533	1.0064	2.0805	2.0874	2.1126
C4	2.4445	2.8060	1.4505		3.3958	2.1361	1.0903	1.0906	1.0939
H5	1.1053	2.0357	2.0533	3.3958		2.2701	4.1308	3.7193	3.8180
H6	2.0360	3.1480	1.0064	2.1361	2.2701		2.3309	2.9178	2.7757
H7	3.3226	3.8478	2.0805	1.0903	4.1308	2.3309		1.7776	1.7808
H8	2.6838	2.6804	2.0874	1.0906	3.7193	2.9178	1.7776		1.7687
H9	2.8466	2.9885	2.1126	1.0939	3.8180	2.7757	1.7808	1.7687

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	121.346	C1	N3	H6	118.570
O2	C1	N3	124.496	O2	C1	H5	122.584
N3	C1	H5	112.917	N3	C4	H7	109.116
N3	C4	H8	109.648	N3	C4	H9	111.496
C4	N3	H6	119.685	H7	C4	H8	109.186
H7	C4	H9	109.239	H8	C4	H9	108.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.207
2	O	-0.372
3	N	-0.536
4	C	-0.518
5	H	0.157
6	H	0.345
7	H	0.228
8	H	0.259
9	H	0.229

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

	x	y	z	Total
	-2.940	2.602	-0.003	3.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.422	2.530	0.002
y	2.530	-21.926	-0.004
z	0.002	-0.004	-24.729

Traceless
	x	y	z
x	-2.094	2.530	0.002
y	2.530	3.149	-0.004
z	0.002	-0.004	-1.055

Polar
3z²-r²	-2.110
x²-y²	-3.496
xy	2.530
xz	0.002
yz	-0.004

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

	x	y	z
x	6.053	-0.091	-0.001
y	-0.091	5.044	-0.001
z	-0.001	-0.001	3.230

<r²> (average value of r²) Å²

<r²>	78.280
(<r²>)^1/2	8.848

	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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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