CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G*

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 B3LYP/6-31G*

	hartrees
Energy at 0K	-209.198952
Energy at 298.15K	-209.204979
HF Energy	-209.198952
Nuclear repulsion energy	118.916248

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3453	19.51
2	A'	3136	3011	17.49
3	A'	3042	2921	55.85
4	A'	2953	2836	94.87
5	A'	1828	1755	432.28
6	A'	1557	1495	15.09
7	A'	1501	1441	9.26
8	A'	1490	1431	9.76
9	A'	1415	1358	10.97
10	A'	1311	1259	98.80
11	A'	1172	1126	36.30
12	A'	1018	978	42.59
13	A'	612	588	15.35
14	A'	345	332	8.13
15	A"	3094	2971	35.14
16	A"	1511	1451	5.53
17	A"	1161	1115	0.41
18	A"	1040	999	0.06
19	A"	618	593	131.73
20	A"	202	194	1.37
21	A"	96	93	1.16

Unscaled Zero Point Vibrational Energy (zpe) 16348.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15699.7 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 B3LYP/6-31G*

A	B	C
1.49391	0.14477	0.13537

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.763	0.000
O2	1.401	-1.242	0.000
N3	0.000	0.569	0.000
C4	-1.330	1.146	0.000
H5	-0.641	-1.382	0.000
H6	0.806	1.183	0.000
H7	-2.064	0.334	0.000
H8	-1.504	1.762	0.891
H9	-1.504	1.762	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2180	1.3621	2.4981	1.1095	2.0164	2.5885	3.2178	3.2178
O2	1.2180		2.2899	3.6277	2.0460	2.4973	3.8060	4.2723	4.2723
N3	1.3621	2.2899		1.4498	2.0536	1.0131	2.0771	2.1158	2.1158
C4	2.4981	3.6277	1.4498		2.6198	2.1366	1.0940	1.0968	1.0968
H5	1.1095	2.0460	2.0536	2.6198		2.9448	2.2289	3.3792	3.3792
H6	2.0164	2.4973	1.0131	2.1366	2.9448		2.9927	2.5423	2.5423
H7	2.5885	3.8060	2.0771	1.0940	2.2289	2.9927		1.7735	1.7735
H8	3.2178	4.2723	2.1158	1.0968	3.3792	2.5423	1.7735		1.7817
H9	3.2178	4.2723	2.1158	1.0968	3.3792	2.5423	1.7735	1.7817

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	125.312	C1	N3	H6	115.405
O2	C1	N3	125.036	O2	C1	H5	122.993
N3	C1	H5	111.971	N3	C4	H7	108.669
N3	C4	H8	111.615	N3	C4	H9	111.615
C4	N3	H6	119.283	H7	C4	H8	108.098
H7	C4	H9	108.098	H8	C4	H9	108.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.360
2	O	-0.462
3	N	-0.523
4	C	-0.308
5	H	0.097
6	H	0.331
7	H	0.172
8	H	0.166
9	H	0.166

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

	x	y	z	Total
	-2.895	2.772	0.000	4.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.000	3.907	0.000
y	3.907	-24.136	0.000
z	0.000	0.000	-24.484

Traceless
	x	y	z
x	-1.690	3.907	0.000
y	3.907	1.106	0.000
z	0.000	0.000	0.583

Polar
3z²-r²	1.167
x²-y²	-1.864
xy	3.907
xz	0.000
yz	0.000

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

	x	y	z
x	5.427	-1.059	0.000
y	-1.059	5.563	0.000
z	0.000	0.000	2.951

<r²> (average value of r²) Å²

<r²>	89.366
(<r²>)^1/2	9.453

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-209.198952
Energy at 298.15K	-209.204979
HF Energy	-209.198952
Nuclear repulsion energy	118.916248

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 B3LYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*

A	B	C
1.49391	0.14477	0.13537

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-209.200427
Energy at 298.15K	-209.206451
HF Energy	-209.200427
Nuclear repulsion energy	121.098474

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3479	17.63
2	A	3177	3051	1.24
3	A	3101	2978	35.50
4	A	3049	2928	46.09
5	A	2965	2848	125.11
6	A	1818	1745	300.68
7	A	1575	1512	78.93
8	A	1529	1468	7.21
9	A	1518	1457	49.12
10	A	1460	1402	19.36
11	A	1439	1382	3.75
12	A	1230	1182	83.57
13	A	1169	1123	23.55
14	A	1165	1119	0.72
15	A	1021	980	1.01
16	A	968	930	15.95
17	A	772	742	0.40
18	A	538	517	48.34
19	A	299	288	13.31
20	A	260	250	79.67
21	A	75	72	0.15

Unscaled Zero Point Vibrational Energy (zpe) 16375.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15725.8 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 B3LYP/6-31G*

A	B	C
0.66397	0.20276	0.16006

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.436	0.004
O2	1.381	-0.672	-0.000
N3	-0.474	0.659	-0.021
C4	-1.427	-0.442	0.005
H5	1.456	1.372	0.018
H6	-0.806	1.609	0.058
H7	-2.425	-0.056	-0.213
H8	-1.153	-1.181	-0.753
H9	-1.439	-0.943	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2220	1.3580	2.4553	1.1067	2.0431	3.3347	2.6952	2.8574
O2	1.2220		2.2827	2.8177	2.0456	3.1608	3.8620	2.6923	2.9977
N3	1.3580	2.2827		1.4565	2.0575	1.0100	2.0871	2.0933	2.1206
C4	2.4553	2.8177	1.4565		3.4063	2.1437	1.0924	1.0930	1.0964
H5	1.1067	2.0456	2.0575	3.4063		2.2747	4.1418	3.7310	3.8292
H6	2.0431	3.1608	1.0100	2.1437	2.2747		2.3378	2.9262	2.7859
H7	3.3347	3.8620	2.0871	1.0924	4.1418	2.3378		1.7825	1.7842
H8	2.6952	2.6923	2.0933	1.0930	3.7310	2.9262	1.7825		1.7721
H9	2.8574	2.9977	2.1206	1.0964	3.8292	2.7859	1.7842	1.7721

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	121.436	C1	N3	H6	118.523
O2	C1	N3	124.367	O2	C1	H5	122.834
N3	C1	H5	112.796	N3	C4	H7	109.097
N3	C4	H8	109.561	N3	C4	H9	111.564
C4	N3	H6	119.619	H7	C4	H8	109.296
H7	C4	H9	109.211	H8	C4	H9	108.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.357
2	O	-0.460
3	N	-0.535
4	C	-0.312
5	H	0.101
6	H	0.324
7	H	0.160
8	H	0.206
9	H	0.160

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

	x	y	z	Total
	-2.874	2.509	-0.000	3.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.299	2.412	0.000
y	2.412	-21.859	-0.000
z	0.000	-0.000	-24.506

Traceless
	x	y	z
x	-2.117	2.412	0.000
y	2.412	3.043	-0.000
z	0.000	-0.000	-0.926

Polar
3z²-r²	-1.853
x²-y²	-3.440
xy	2.412
xz	0.000
yz	-0.000

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

	x	y	z
x	5.936	-0.115	-0.000
y	-0.115	4.847	-0.000
z	-0.000	-0.000	2.937

<r²> (average value of r²) Å²

<r²>	78.717
(<r²>)^1/2	8.872

	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: B3LYP/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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