CCCBDB calculation results Page

using model chemistry: PBE1PBE/cc-pVDZ

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/cc-pVDZ

	hartrees
Energy at 0K	-208.974812
Energy at 298.15K	-208.980886
HF Energy	-208.974812
Nuclear repulsion energy	119.377434

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3489	27.52
2	A'	3154	3032	11.76
3	A'	3043	2925	54.84
4	A'	2937	2824	95.43
5	A'	1858	1787	478.23
6	A'	1528	1469	29.51
7	A'	1479	1422	9.36
8	A'	1444	1388	3.48
9	A'	1379	1326	10.24
10	A'	1314	1263	96.05
11	A'	1184	1139	18.71
12	A'	1017	978	44.65
13	A'	621	597	15.15
14	A'	340	327	8.08
15	A"	3111	2991	26.70
16	A"	1454	1398	6.67
17	A"	1138	1094	0.10
18	A"	1045	1004	0.41
19	A"	625	601	110.09
20	A"	213	205	0.84
21	A"	102	98	0.73

Unscaled Zero Point Vibrational Energy (zpe) 16306.3 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15678.5 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/cc-pVDZ

A	B	C
1.48904	0.14659	0.13694

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.757	0.000
O2	1.397	-1.231	0.000
N3	0.000	0.571	0.000
C4	-1.324	1.130	0.000
H5	-0.650	-1.375	0.000
H6	0.805	1.188	0.000
H7	-2.055	0.308	0.000
H8	-1.512	1.747	0.894
H9	-1.512	1.747	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2115	1.3570	2.4778	1.1188	2.0140	2.5679	3.2074	3.2074
O2	1.2115		2.2798	3.6026	2.0524	2.4908	3.7791	4.2580	4.2580
N3	1.3570	2.2798		1.4374	2.0514	1.0144	2.0713	2.1141	2.1141
C4	2.4778	3.6026	1.4374		2.5940	2.1295	1.0998	1.1025	1.1025
H5	1.1188	2.0524	2.0514	2.5940		2.9474	2.1918	3.3600	3.3600
H6	2.0140	2.4908	1.0144	2.1295	2.9474		2.9917	2.5451	2.5451
H7	2.5679	3.7791	2.0713	1.0998	2.1918	2.9917		1.7792	1.7792
H8	3.2074	4.2580	2.1141	1.1025	3.3600	2.5451	1.7792		1.7880
H9	3.2074	4.2580	2.1141	1.1025	3.3600	2.5451	1.7792	1.7880

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	124.905	C1	N3	H6	115.510
O2	C1	N3	125.053	O2	C1	H5	123.405
N3	C1	H5	111.541	N3	C4	H7	108.721
N3	C4	H8	112.009	N3	C4	H9	112.009
C4	N3	H6	119.585	H7	C4	H8	107.782
H7	C4	H9	107.782	H8	C4	H9	108.367

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.193
2	O	-0.282
3	N	-0.198
4	C	0.008
5	H	0.000
6	H	0.104
7	H	0.058
8	H	0.059
9	H	0.059

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

	x	y	z	Total
	-2.823	2.719	0.000	3.919
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.930	3.798	0.000
y	3.798	-24.092	0.000
z	0.000	0.000	-24.413

Traceless
	x	y	z
x	-1.678	3.798	0.000
y	3.798	1.080	0.000
z	0.000	0.000	0.598

Polar
3z²-r²	1.196
x²-y²	-1.838
xy	3.798
xz	0.000
yz	0.000

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

	x	y	z
x	5.615	-1.008	0.000
y	-1.008	5.652	0.000
z	0.000	0.000	3.123

<r²> (average value of r²) Å²

<r²>	88.571
(<r²>)^1/2	9.411

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-208.974812
Energy at 298.15K	-208.980886
HF Energy	-208.974812
Nuclear repulsion energy	119.377434

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVDZ

A	B	C
1.48904	0.14659	0.13694

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

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/cc-pVDZ

	hartrees
Energy at 0K	-208.976566
Energy at 298.15K	-208.982688
HF Energy	-208.976566
Nuclear repulsion energy	121.606139

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3525	28.51
2	A	3186	3064	0.12
3	A	3123	3003	26.57
4	A	3052	2934	44.80
5	A	2963	2849	122.48
6	A	1842	1771	339.54
7	A	1566	1505	106.48
8	A	1473	1416	7.97
9	A	1471	1414	22.79
10	A	1417	1362	18.50
11	A	1406	1352	2.06
12	A	1239	1191	65.47
13	A	1152	1107	19.94
14	A	1142	1098	0.32
15	A	1025	985	0.16
16	A	994	956	23.18
17	A	772	742	0.56
18	A	538	518	38.57
19	A	302	291	13.95
20	A	264	254	68.42
21	A	113	108	0.21

Unscaled Zero Point Vibrational Energy (zpe) 16351.8 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15722.2 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/cc-pVDZ

A	B	C
0.66363	0.20628	0.16226

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.435	0.005
O2	1.366	-0.672	-0.000
N3	-0.471	0.658	-0.021
C4	-1.413	-0.440	0.005
H5	1.457	1.377	0.019
H6	-0.805	1.609	0.057
H7	-2.417	-0.059	-0.222
H8	-1.128	-1.186	-0.750
H9	-1.427	-0.939	0.988

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2166	1.3520	2.4377	1.1138	2.0392	3.3237	2.6756	2.8453
O2	1.2166		2.2681	2.7884	2.0513	3.1492	3.8385	2.6541	2.9745
N3	1.3520	2.2681		1.4470	2.0579	1.0107	2.0833	2.0892	2.1171
C4	2.4377	2.7884	1.4470		3.3966	2.1383	1.0977	1.0992	1.1021
H5	1.1138	2.0513	2.0579	3.3966		2.2734	4.1381	3.7205	3.8234
H6	2.0392	3.1492	1.0107	2.1383	2.2734		2.3365	2.9276	2.7833
H7	3.3237	3.8385	2.0833	1.0977	4.1381	2.3365		1.7924	1.7937
H8	2.6756	2.6541	2.0892	1.0992	3.7205	2.9276	1.7924		1.7806
H9	2.8453	2.9745	2.1171	1.1021	3.8234	2.7833	1.7937	1.7806

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	121.091	C1	N3	H6	118.608
O2	C1	N3	123.930	O2	C1	H5	123.277
N3	C1	H5	112.790	N3	C4	H7	109.135
N3	C4	H8	109.518	N3	C4	H9	111.588
C4	N3	H6	119.876	H7	C4	H8	109.346
H7	C4	H9	109.250	H8	C4	H9	107.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.203
2	O	-0.288
3	N	-0.209
4	C	-0.001
5	H	0.007
6	H	0.100
7	H	0.055
8	H	0.077
9	H	0.055

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

	x	y	z	Total
	-2.794	2.505	-0.000	3.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.233	2.293	0.000
y	2.293	-21.869	-0.000
z	0.000	-0.000	-24.415

Traceless
	x	y	z
x	-2.091	2.293	0.000
y	2.293	2.954	-0.000
z	0.000	-0.000	-0.864

Polar
3z²-r²	-1.727
x²-y²	-3.363
xy	2.293
xz	0.000
yz	-0.000

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

	x	y	z
x	6.017	0.016	0.000
y	0.016	5.023	0.000
z	0.000	0.000	3.114

<r²> (average value of r²) Å²

<r²>	77.920
(<r²>)^1/2	8.827

	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/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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