CCCBDB calculation results Page

using model chemistry: PBEPBE/STO-3G

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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-206.215795
Energy at 298.15K
HF Energy	-206.215795
Nuclear repulsion energy	115.110788

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3343	6.95
2	A'	3389	3097	0.80
3	A'	3199	2923	18.05
4	A'	3074	2809	37.03
5	A'	1844	1685	132.05
6	A'	1639	1498	7.31
7	A'	1534	1401	11.17
8	A'	1506	1376	3.79
9	A'	1409	1288	3.00
10	A'	1249	1141	55.93
11	A'	1179	1077	21.70
12	A'	1012	925	40.61
13	A'	570	521	5.46
14	A'	311	284	2.80
15	A"	3336	3048	5.00
16	A"	1604	1465	6.67
17	A"	1164	1063	0.77
18	A"	942	861	5.30
19	A"	488	446	100.32
20	A"	198	181	2.96
21	A"	90i	83i	12.73

Unscaled Zero Point Vibrational Energy (zpe) 16608.6 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 15173.7 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 PBEPBE/STO-3G

A	B	C
1.39681	0.13552	0.12658

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.801	0.000
O2	1.443	-1.299	0.000
N3	0.000	0.603	0.000
C4	-1.364	1.185	0.000
H5	-0.699	-1.366	0.000
H6	0.811	1.270	0.000
H7	-2.089	0.346	0.000
H8	-1.546	1.811	0.903
H9	-1.546	1.811	-0.903

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2605	1.4331	2.5812	1.1341	2.1366	2.6368	3.3158	3.3158
O2	1.2605		2.3877	3.7481	2.1425	2.6456	3.8965	4.4075	4.4075
N3	1.4331	2.3877		1.4826	2.0895	1.0494	2.1052	2.1600	2.1600
C4	2.5812	3.7481	1.4826		2.6362	2.1760	1.1094	1.1143	1.1143
H5	1.1341	2.1425	2.0895	2.6362		3.0372	2.2055	3.4103	3.4103
H6	2.1366	2.6456	1.0494	2.1760	3.0372		3.0436	2.5812	2.5812
H7	2.6368	3.8965	2.1052	1.1094	2.2055	3.0436		1.8055	1.8055
H8	3.3158	4.4075	2.1600	1.1143	3.4103	2.5812	1.8055		1.8065
H9	3.3158	4.4075	2.1600	1.1143	3.4103	2.5812	1.8055	1.8065

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	124.566	C1	N3	H6	117.960
O2	C1	N3	124.738	O2	C1	H5	126.863
N3	C1	H5	108.400	N3	C4	H7	107.749
N3	C4	H8	111.777	N3	C4	H9	111.777
C4	N3	H6	117.474	H7	C4	H8	108.569
H7	C4	H9	108.569	H8	C4	H9	108.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.106
2	O	-0.202
3	N	-0.282
4	C	-0.153
5	H	0.054
6	H	0.201
7	H	0.098
8	H	0.089
9	H	0.089

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

	x	y	z	Total
	-1.801	2.090	0.000	2.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.016	2.633	0.000
y	2.633	-21.961	0.000
z	0.000	0.000	-22.598

Traceless
	x	y	z
x	-0.736	2.633	0.000
y	2.633	0.846	0.000
z	0.000	0.000	-0.110

Polar
3z²-r²	-0.219
x²-y²	-1.055
xy	2.633
xz	0.000
yz	0.000

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

	x	y	z
x	3.416	-0.970	0.000
y	-0.970	3.640	0.000
z	0.000	0.000	1.233

<r²> (average value of r²) Å²

<r²>	92.780
(<r²>)^1/2	9.632

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-206.215795
Energy at 298.15K
HF Energy	-206.215795
Nuclear repulsion energy	115.110788

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 PBEPBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/STO-3G

A	B	C
1.39681	0.13552	0.12658

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-206.216527
Energy at 298.15K	-206.222179
HF Energy	-206.216527
Nuclear repulsion energy	117.614832

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3310	4.12
2	A	3380	3088	0.24
3	A	3354	3064	4.50
4	A	3204	2927	14.74
5	A	3094	2826	38.87
6	A	1825	1668	89.64
7	A	1631	1490	3.83
8	A	1609	1470	8.34
9	A	1512	1382	39.05
10	A	1490	1362	11.37
11	A	1421	1298	0.32
12	A	1205	1101	67.48
13	A	1169	1068	3.43
14	A	1133	1035	9.61
15	A	978	894	19.29
16	A	905	827	0.94
17	A	735	672	4.36
18	A	476	435	54.82
19	A	255	233	28.90
20	A	192	175	34.48
21	A	149	136	7.51

Unscaled Zero Point Vibrational Energy (zpe) 16670.2 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 15229.9 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 PBEPBE/STO-3G

A	B	C
0.60350	0.19634	0.15316

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.895	0.454	0.007
O2	1.470	-0.675	-0.001
N3	-0.516	0.669	-0.022
C4	-1.477	-0.468	0.005
H5	1.423	1.463	0.019
H6	-0.898	1.645	0.059
H7	-2.499	-0.097	-0.219
H8	-1.187	-1.221	-0.763
H9	-1.493	-0.984	0.996

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2671	1.4283	2.5457	1.1385	2.1534	3.4463	2.7815	2.9581
O2	1.2671		2.3984	2.9543	2.1386	3.3158	4.0168	2.8179	3.1411
N3	1.4283	2.3984		1.4891	2.0962	1.0515	2.1346	2.1379	2.1731
C4	2.5457	2.9543	1.4891		3.4846	2.1925	1.1102	1.1141	1.1170
H5	1.1385	2.1386	2.0962	3.4846		2.3285	4.2279	3.8250	3.9297
H6	2.1534	3.3158	1.0515	2.1925	2.3285		2.3828	2.9959	2.8541
H7	3.4463	4.0168	2.1346	1.1102	4.2279	2.3828		1.8109	1.8100
H8	2.7815	2.8179	2.1379	1.1141	3.8250	2.9959	1.8109		1.8017
H9	2.9581	3.1411	2.1731	1.1170	3.9297	2.8541	1.8100	1.8017

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	121.504	C1	N3	H6	119.774
O2	C1	N3	125.592	O2	C1	H5	125.415
N3	C1	H5	108.985	N3	C4	H7	109.554
N3	C4	H8	109.582	N3	C4	H9	112.198
C4	N3	H6	118.285	H7	C4	H8	109.012
H7	C4	H9	108.718	H8	C4	H9	107.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.103
2	O	-0.199
3	N	-0.279
4	C	-0.159
5	H	0.058
6	H	0.193
7	H	0.089
8	H	0.109
9	H	0.084

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

	x	y	z	Total
	-1.959	1.533	0.614	2.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.766	1.326	-0.413
y	1.326	-20.590	0.778
z	-0.413	0.778	-22.584

Traceless
	x	y	z
x	-1.179	1.326	-0.413
y	1.326	2.085	0.778
z	-0.413	0.778	-0.906

Polar
3z²-r²	-1.812
x²-y²	-2.176
xy	1.326
xz	-0.413
yz	0.778

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

	x	y	z
x	3.838	-0.246	0.059
y	-0.246	2.963	0.125
z	0.059	0.125	1.270

<r²> (average value of r²) Å²

<r²>	80.328
(<r²>)^1/2	8.963

	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: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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