CCCBDB calculation results Page

using model chemistry: PBEPBE/aug-cc-pVTZ

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/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.037012
Energy at 298.15K	-209.043015
HF Energy	-209.037012
Nuclear repulsion energy	118.698316

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3481	19.96
2	A'	3046	3026	10.99
3	A'	2955	2936	53.78
4	A'	2833	2815	91.12
5	A'	1726	1715	474.70
6	A'	1478	1469	16.37
7	A'	1425	1416	3.09
8	A'	1407	1398	5.83
9	A'	1337	1329	11.22
10	A'	1263	1255	88.51
11	A'	1124	1117	23.12
12	A'	979	972	40.09
13	A'	594	590	12.11
14	A'	330	328	7.17
15	A"	3006	2987	22.06
16	A"	1431	1422	6.05
17	A"	1108	1101	0.18
18	A"	983	977	3.81
19	A"	598	594	98.12
20	A"	204	202	0.51
21	A"	112	112	0.40

Unscaled Zero Point Vibrational Energy (zpe) 15721.3 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15619.1 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/aug-cc-pVTZ

A	B	C
1.48000	0.14461	0.13514

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.759	0.000
O2	1.407	-1.240	0.000
N3	0.000	0.574	0.000
C4	-1.336	1.137	0.000
H5	-0.645	-1.381	0.000
H6	0.804	1.197	0.000
H7	-2.063	0.314	0.000
H8	-1.517	1.752	0.894
H9	-1.517	1.752	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2234	1.3626	2.4930	1.1165	2.0243	2.5794	3.2163	3.2163
O2	1.2234		2.2963	3.6303	2.0568	2.5112	3.8026	4.2788	4.2788
N3	1.3626	2.2963		1.4498	2.0584	1.0169	2.0791	2.1187	2.1187
C4	2.4930	3.6303	1.4498		2.6111	2.1405	1.0978	1.1002	1.1002
H5	1.1165	2.0568	2.0584	2.6111		2.9569	2.2102	3.3730	3.3730
H6	2.0243	2.5112	1.0169	2.1405	2.9569		2.9993	2.5481	2.5481
H7	2.5794	3.8026	2.0791	1.0978	2.2102	2.9993		1.7791	1.7791
H8	3.2163	4.2788	2.1187	1.1002	3.3730	2.5481	1.7791		1.7878
H9	3.2163	4.2788	2.1187	1.1002	3.3730	2.5481	1.7791	1.7878

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	124.825	C1	N3	H6	115.816
O2	C1	N3	125.149	O2	C1	H5	122.976
N3	C1	H5	111.875	N3	C4	H7	108.603
N3	C4	H8	111.639	N3	C4	H9	111.639
C4	N3	H6	119.359	H7	C4	H8	108.075
H7	C4	H9	108.075	H8	C4	H9	108.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	O	-0.538
3	N	0.065
4	C	-0.638
5	H	0.394
6	H	0.061
7	H	0.286
8	H	0.239
9	H	0.239

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

	x	y	z	Total
	-3.054	2.884	0.000	4.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.185	4.057	0.000
y	4.057	-24.854	0.000
z	0.000	0.000	-25.149

Traceless
	x	y	z
x	-2.183	4.057	0.000
y	4.057	1.313	0.000
z	0.000	0.000	0.870

Polar
3z²-r²	1.740
x²-y²	-2.331
xy	4.057
xz	0.000
yz	0.000

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

	x	y	z
x	7.289	-1.276	0.000
y	-1.276	7.184	0.000
z	0.000	0.000	4.576

<r²> (average value of r²) Å²

<r²>	90.032
(<r²>)^1/2	9.489

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.037012
Energy at 298.15K	-209.043015
HF Energy	-209.037012
Nuclear repulsion energy	118.698316

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/aug-cc-pVTZ

A	B	C
1.48000	0.14461	0.13514

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

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/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.038711
Energy at 298.15K	-209.044702
HF Energy	-209.038711
Nuclear repulsion energy	120.819532

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3514	16.37
2	A	3073	3053	0.54
3	A	3019	2999	21.54
4	A	2965	2946	43.57
5	A	2855	2836	114.22
6	A	1719	1708	324.25
7	A	1501	1491	77.29
8	A	1446	1437	6.69
9	A	1435	1426	26.57
10	A	1382	1373	17.79
11	A	1364	1355	3.87
12	A	1184	1176	59.02
13	A	1114	1107	23.15
14	A	1110	1103	0.61
15	A	968	962	0.57
16	A	937	931	19.84
17	A	741	736	0.22
18	A	540	536	39.43
19	A	284	282	13.01
20	A	273	271	56.13
21	A	72	72	0.23

Unscaled Zero Point Vibrational Energy (zpe) 15758.9 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15656.5 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 PBEPBE/aug-cc-pVTZ

A	B	C
0.66143	0.20188	0.15939

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.439	0.004
O2	1.388	-0.673	-0.000
N3	-0.475	0.656	-0.018
C4	-1.432	-0.442	0.004
H5	1.455	1.382	0.015
H6	-0.807	1.611	0.054
H7	-2.432	-0.052	-0.214
H8	-1.158	-1.185	-0.756
H9	-1.443	-0.945	0.982

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2276	1.3599	2.4618	1.1119	2.0442	3.3420	2.7042	2.8651
O2	1.2276		2.2889	2.8291	2.0561	3.1681	3.8757	2.7048	3.0089
N3	1.3599	2.2889		1.4571	2.0628	1.0133	2.0899	2.0974	2.1221
C4	2.4618	2.8291	1.4571		3.4154	2.1473	1.0954	1.0966	1.0994
H5	1.1119	2.0561	2.0628	3.4154		2.2741	4.1495	3.7434	3.8411
H6	2.0442	3.1681	1.0133	2.1473	2.2741		2.3406	2.9319	2.7931
H7	3.3420	3.8757	2.0899	1.0954	4.1495	2.3406		1.7883	1.7901
H8	2.7042	2.7048	2.0974	1.0966	3.7434	2.9319	1.7883		1.7767
H9	2.8651	3.0089	2.1221	1.0994	3.8411	2.7931	1.7901	1.7767

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	121.793	C1	N3	H6	118.203
O2	C1	N3	124.324	O2	C1	H5	122.925
N3	C1	H5	112.748	N3	C4	H7	109.102
N3	C4	H8	109.627	N3	C4	H9	111.448
C4	N3	H6	119.654	H7	C4	H8	109.337
H7	C4	H9	109.296	H8	C4	H9	108.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	O	-0.537
3	N	0.044
4	C	-0.654
5	H	0.405
6	H	0.042
7	H	0.232
8	H	0.331
9	H	0.232

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

	x	y	z	Total
	-3.021	2.471	-0.000	3.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.134	2.568	0.000
y	2.568	-22.932	-0.001
z	0.000	-0.001	-25.226

Traceless
	x	y	z
x	-2.055	2.568	0.000
y	2.568	2.747	-0.001
z	0.000	-0.001	-0.693

Polar
3z²-r²	-1.385
x²-y²	-3.201
xy	2.568
xz	0.000
yz	-0.001

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

	x	y	z
x	7.740	-0.072	0.000
y	-0.072	6.550	0.001
z	0.000	0.001	4.624

<r²> (average value of r²) Å²

<r²>	79.543
(<r²>)^1/2	8.919

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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