CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-208.957357
Energy at 298.15K	-208.963359
HF Energy	-208.957357
Nuclear repulsion energy	118.344811

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3484	16.32
2	A'	3067	3025	13.39
3	A'	2966	2925	55.58
4	A'	2842	2803	102.79
5	A'	1780	1756	373.67
6	A'	1494	1473	15.69
7	A'	1439	1420	8.36
8	A'	1422	1402	7.32
9	A'	1354	1335	13.59
10	A'	1264	1247	71.57
11	A'	1137	1121	25.71
12	A'	986	973	43.50
13	A'	596	588	13.96
14	A'	332	327	7.68
15	A"	3025	2984	29.82
16	A"	1444	1424	5.86
17	A"	1113	1097	0.03
18	A"	991	978	1.09
19	A"	606	598	115.74
20	A"	209	206	1.54
21	A"	110	109	1.06

Unscaled Zero Point Vibrational Energy (zpe) 15854.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15637.4 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/6-31G**

A	B	C
1.47510	0.14368	0.13430

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.766	0.000
O2	1.407	-1.250	0.000
N3	0.000	0.575	0.000
C4	-1.331	1.149	0.000
H5	-0.660	-1.378	0.000
H6	0.812	1.190	0.000
H7	-2.066	0.328	0.000
H8	-1.514	1.768	0.896
H9	-1.514	1.768	-0.896

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2271	1.3693	2.5023	1.1208	2.0274	2.5879	3.2309	3.2309
O2	1.2271		2.3042	3.6408	2.0702	2.5119	3.8146	4.2946	4.2946
N3	1.3693	2.3042		1.4501	2.0612	1.0193	2.0806	2.1257	2.1257
C4	2.5023	3.6408	1.4501		2.6150	2.1443	1.1015	1.1042	1.1042
H5	1.1208	2.0702	2.0612	2.6150		2.9603	2.2113	3.3810	3.3810
H6	2.0274	2.5119	1.0193	2.1443	2.9603		3.0047	2.5589	2.5589
H7	2.5879	3.8146	2.0806	1.1015	2.2113	3.0047		1.7835	1.7835
H8	3.2309	4.2946	2.1257	1.1042	3.3810	2.5589	1.7835		1.7920
H9	3.2309	4.2946	2.1257	1.1042	3.3810	2.5589	1.7835	1.7920

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	125.105	C1	N3	H6	115.384
O2	C1	N3	125.024	O2	C1	H5	123.633
N3	C1	H5	111.343	N3	C4	H7	108.485
N3	C4	H8	111.942	N3	C4	H9	111.942
C4	N3	H6	119.511	H7	C4	H8	107.919
H7	C4	H9	107.919	H8	C4	H9	108.478

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.354
2	O	-0.436
3	N	-0.439
4	C	-0.238
5	H	0.064
6	H	0.268
7	H	0.145
8	H	0.141
9	H	0.141

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

	x	y	z	Total
	-2.727	2.775	0.000	3.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.729	3.662	0.000
y	3.662	-24.087	0.000
z	0.000	0.000	-24.524

Traceless
	x	y	z
x	-1.424	3.662	0.000
y	3.662	1.040	0.000
z	0.000	0.000	0.384

Polar
3z²-r²	0.768
x²-y²	-1.642
xy	3.662
xz	0.000
yz	0.000

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

	x	y	z
x	5.752	-1.152	0.000
y	-1.152	5.911	0.000
z	0.000	0.000	3.071

<r²> (average value of r²) Å²

<r²>	89.901
(<r²>)^1/2	9.482

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-208.957357
Energy at 298.15K	-208.963359
HF Energy	-208.957357
Nuclear repulsion energy	118.344811

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/6-31G**

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

A	B	C
1.47510	0.14368	0.13430

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

Geometric Data calculated at PBEPBE/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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-208.958947
Energy at 298.15K	-208.964974
HF Energy	-208.958947
Nuclear repulsion energy	120.615416

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3508	14.07
2	A	3098	3056	0.81
3	A	3039	2997	28.88
4	A	2977	2936	45.59
5	A	2867	2828	127.10
6	A	1766	1742	258.91
7	A	1513	1492	62.33
8	A	1463	1443	7.42
9	A	1451	1431	39.50
10	A	1391	1372	20.49
11	A	1380	1362	1.35
12	A	1190	1174	62.61
13	A	1121	1105	23.15
14	A	1118	1102	0.30
15	A	970	956	0.03
16	A	955	941	17.60
17	A	749	739	0.02
18	A	532	525	44.41
19	A	292	288	13.38
20	A	263	260	69.06
21	A	103	102	0.14

Unscaled Zero Point Vibrational Energy (zpe) 15896.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15679.1 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 PBEPBE/6-31G**

A	B	C
0.65289	0.20274	0.15945

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.442	0.005
O2	1.387	-0.675	-0.001
N3	-0.480	0.662	-0.020
C4	-1.427	-0.447	0.005
H5	1.453	1.392	0.016
H6	-0.820	1.617	0.055
H7	-2.433	-0.069	-0.221
H8	-1.139	-1.192	-0.752
H9	-1.439	-0.949	0.987

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2318	1.3647	2.4593	1.1168	2.0563	3.3471	2.6950	2.8664
O2	1.2318		2.2962	2.8231	2.0678	3.1821	3.8747	2.6857	3.0068
N3	1.3647	2.2962		1.4579	2.0667	1.0166	2.0954	2.0988	2.1281
C4	2.4593	2.8231	1.4579		3.4167	2.1514	1.0988	1.1003	1.1034
H5	1.1168	2.0678	2.0667	3.4167		2.2845	4.1589	3.7393	3.8459
H6	2.0563	3.1821	1.0166	2.1514	2.2845		2.3498	2.9393	2.7992
H7	3.3471	3.8747	2.0954	1.0988	4.1589	2.3498		1.7939	1.7950
H8	2.6950	2.6857	2.0988	1.1003	3.7393	2.9393	1.7939		1.7817
H9	2.8664	3.0068	2.1281	1.1034	3.8459	2.7992	1.7950	1.7817

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	121.189	C1	N3	H6	118.702
O2	C1	N3	124.268	O2	C1	H5	123.324
N3	C1	H5	112.401	N3	C4	H7	109.285
N3	C4	H8	109.460	N3	C4	H9	111.634
C4	N3	H6	119.722	H7	C4	H8	109.324
H7	C4	H9	109.199	H8	C4	H9	107.903

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.349
2	O	-0.433
3	N	-0.451
4	C	-0.242
5	H	0.070
6	H	0.261
7	H	0.136
8	H	0.174
9	H	0.136

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

	x	y	z	Total
	-2.844	2.378	-0.000	3.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.149	2.167	0.000
y	2.167	-21.853	-0.000
z	0.000	-0.000	-24.536

Traceless
	x	y	z
x	-1.955	2.167	0.000
y	2.167	2.989	-0.000
z	0.000	-0.000	-1.035

Polar
3z²-r²	-2.069
x²-y²	-3.296
xy	2.167
xz	0.000
yz	-0.000

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

	x	y	z
x	6.319	-0.048	0.000
y	-0.048	5.118	0.000
z	0.000	0.000	3.053

<r²> (average value of r²) Å²

<r²>	78.955
(<r²>)^1/2	8.886

	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/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)