CCCBDB calculation results Page

using model chemistry: PBE1PBE/3-21G*

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 PBE1PBE/3-21G*

	hartrees
Energy at 0K	-207.805047
Energy at 298.15K	-207.811250
HF Energy	-207.805047
Nuclear repulsion energy	118.504638

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3440	24.16
2	A'	3142	3016	14.08
3	A'	3052	2930	41.76
4	A'	2958	2839	93.22
5	A'	1791	1719	332.73
6	A'	1588	1524	17.06
7	A'	1504	1444	3.04
8	A'	1492	1432	4.53
9	A'	1446	1387	17.07
10	A'	1323	1270	82.40
11	A'	1168	1121	40.57
12	A'	1024	983	51.21
13	A'	618	593	16.69
14	A'	352	338	7.05
15	A"	3111	2986	31.13
16	A"	1550	1488	9.92
17	A"	1164	1117	0.50
18	A"	1090	1046	0.13
19	A"	709	680	186.44
20	A"	224	215	1.37
21	A"	134	129	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16512.3 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 15848.5 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 PBE1PBE/3-21G*

A	B	C
1.47164	0.14421	0.13471

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	-0.746	0.000
O2	1.425	-1.233	0.000
N3	0.000	0.584	0.000
C4	-1.357	1.111	0.000
H5	-0.634	-1.350	0.000
H6	0.784	1.231	0.000
H7	-2.054	0.266	0.000
H8	-1.557	1.718	0.891
H9	-1.557	1.718	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2321	1.3628	2.4851	1.1058	2.0368	2.5559	3.2080	3.2080
O2	1.2321		2.3096	3.6384	2.0620	2.5457	3.7880	4.2890	4.2890
N3	1.3628	2.3096		1.4560	2.0351	1.0156	2.0782	2.1220	2.1220
C4	2.4851	3.6384	1.4560		2.5651	2.1442	1.0953	1.0966	1.0966
H5	1.1058	2.0620	2.0351	2.5651		2.9436	2.1508	3.3253	3.3253
H6	2.0368	2.5457	1.0156	2.1442	2.9436		2.9967	2.5513	2.5513
H7	2.5559	3.7880	2.0782	1.0953	2.1508	2.9967		1.7751	1.7751
H8	3.2080	4.2890	2.1220	1.0966	3.3253	2.5513	1.7751		1.7828
H9	3.2080	4.2890	2.1220	1.0966	3.3253	2.5513	1.7751	1.7828

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	123.643	C1	N3	H6	117.078
O2	C1	N3	125.691	O2	C1	H5	123.683
N3	C1	H5	110.626	N3	C4	H7	108.258
N3	C4	H8	111.696	N3	C4	H9	111.696
C4	N3	H6	119.279	H7	C4	H8	108.158
H7	C4	H9	108.158	H8	C4	H9	108.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.442
2	O	-0.497
3	N	-0.715
4	C	-0.445
5	H	0.168
6	H	0.342
7	H	0.237
8	H	0.234
9	H	0.234

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

	x	y	z	Total
	-2.949	2.777	0.000	4.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.787	3.842	0.000
y	3.842	-24.019	0.000
z	0.000	0.000	-24.610

Traceless
	x	y	z
x	-1.472	3.842	0.000
y	3.842	1.179	0.000
z	0.000	0.000	0.293

Polar
3z²-r²	0.587
x²-y²	-1.768
xy	3.842
xz	0.000
yz	0.000

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

	x	y	z
x	4.977	-1.033	0.000
y	-1.033	5.033	0.000
z	0.000	0.000	2.453

<r²> (average value of r²) Å²

<r²>	89.598
(<r²>)^1/2	9.466

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-207.805047
Energy at 298.15K	-207.811250
HF Energy	-207.805047
Nuclear repulsion energy	118.504638

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 PBE1PBE/3-21G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/3-21G*

A	B	C
1.47164	0.14421	0.13471

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-207.807801
Energy at 298.15K	-207.814159
HF Energy	-207.807801
Nuclear repulsion energy	121.080027

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3470	28.99
2	A	3170	3043	0.25
3	A	3125	3000	31.32
4	A	3062	2939	35.14
5	A	2994	2873	113.89
6	A	1763	1692	194.71
7	A	1588	1524	47.58
8	A	1572	1508	12.71
9	A	1527	1466	80.58
10	A	1464	1406	33.25
11	A	1435	1377	5.33
12	A	1230	1180	65.55
13	A	1181	1133	50.74
14	A	1168	1121	0.86
15	A	1071	1028	1.46
16	A	975	936	15.36
17	A	794	762	0.00
18	A	590	566	116.85
19	A	357	343	62.93
20	A	313	301	16.96
21	A	155	149	0.45

Unscaled Zero Point Vibrational Energy (zpe) 16574.0 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 15907.7 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 PBE1PBE/3-21G*

A	B	C
0.63555	0.20921	0.16228

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.447	0.001
O2	1.372	-0.677	0.001
N3	-0.481	0.673	-0.012
C4	-1.407	-0.456	0.003
H5	1.436	1.387	0.010
H6	-0.835	1.620	0.046
H7	-2.412	-0.101	-0.236
H8	-1.094	-1.192	-0.745
H9	-1.421	-0.954	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2356	1.3588	2.4393	1.1030	2.0618	3.3250	2.6564	2.8497
O2	1.2356		2.2925	2.7872	2.0653	3.1865	3.8345	2.6269	2.9724
N3	1.3588	2.2925		1.4608	2.0455	1.0131	2.0927	2.0957	2.1253
C4	2.4393	2.7872	1.4608		3.3882	2.1543	1.0924	1.0942	1.0969
H5	1.1030	2.0653	2.0455	3.3882		2.2840	4.1331	3.6909	3.8190
H6	2.0618	3.1865	1.0131	2.1543	2.2840		2.3512	2.9328	2.8004
H7	3.3250	3.8345	2.0927	1.0924	4.1331	2.3512		1.7846	1.7854
H8	2.6564	2.6269	2.0957	1.0942	3.6909	2.9328	1.7846		1.7713
H9	2.8497	2.9724	2.1253	1.0969	3.8190	2.8004	1.7854	1.7713

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	119.748	C1	N3	H6	120.037
O2	C1	N3	124.097	O2	C1	H5	123.943
N3	C1	H5	111.961	N3	C4	H7	109.248
N3	C4	H8	109.379	N3	C4	H9	111.604
C4	N3	H6	120.017	H7	C4	H8	109.406
H7	C4	H9	109.280	H8	C4	H9	107.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.430
2	O	-0.497
3	N	-0.713
4	C	-0.461
5	H	0.186
6	H	0.335
7	H	0.227
8	H	0.267
9	H	0.227

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

	x	y	z	Total
	-2.763	2.544	-0.000	3.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.045	2.554	0.000
y	2.554	-21.708	-0.000
z	0.000	-0.000	-24.617

Traceless
	x	y	z
x	-1.883	2.554	0.000
y	2.554	3.123	-0.000
z	0.000	-0.000	-1.241

Polar
3z²-r²	-2.481
x²-y²	-3.337
xy	2.554
xz	0.000
yz	-0.000

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

	x	y	z
x	5.383	-0.101	0.000
y	-0.101	4.402	0.000
z	0.000	0.000	2.449

<r²> (average value of r²) Å²

<r²>	77.792
(<r²>)^1/2	8.820

	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: PBE1PBE/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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