CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**

	hartrees
Energy at 0K	-208.958930
Energy at 298.15K	-208.965008
HF Energy	-208.958930
Nuclear repulsion energy	119.406983

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3473	26.37
2	A'	3164	3015	14.75
3	A'	3063	2920	52.45
4	A'	2977	2837	93.22
5	A'	1866	1778	459.53
6	A'	1560	1487	21.65
7	A'	1513	1442	14.86
8	A'	1490	1420	5.53
9	A'	1415	1348	11.89
10	A'	1328	1266	93.40
11	A'	1193	1137	25.75
12	A'	1031	983	45.73
13	A'	621	592	16.11
14	A'	347	331	8.40
15	A"	3127	2980	29.48
16	A"	1510	1439	6.82
17	A"	1162	1107	0.24
18	A"	1048	999	0.08
19	A"	627	598	140.13
20	A"	207	197	1.51
21	A"	103	98	1.15

Unscaled Zero Point Vibrational Energy (zpe) 16497.3 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 15723.6 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/6-31G**

A	B	C
1.49917	0.14629	0.13674

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.758	0.000
O2	1.395	-1.236	0.000
N3	0.000	0.569	0.000
C4	-1.323	1.137	0.000
H5	-0.644	-1.375	0.000
H6	0.804	1.182	0.000
H7	-2.054	0.324	0.000
H8	-1.501	1.752	0.890
H9	-1.501	1.752	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2135	1.3563	2.4819	1.1099	2.0104	2.5720	3.2034	3.2034
O2	1.2135		2.2809	3.6079	2.0430	2.4894	3.7852	4.2548	4.2548
N3	1.3563	2.2809		1.4398	2.0479	1.0112	2.0688	2.1082	2.1082
C4	2.4819	3.6079	1.4398		2.6028	2.1272	1.0940	1.0964	1.0964
H5	1.1099	2.0430	2.0479	2.6028		2.9388	2.2083	3.3624	3.3624
H6	2.0104	2.4894	1.0112	2.1272	2.9388		2.9843	2.5355	2.5355
H7	2.5720	3.7852	2.0688	1.0940	2.2083	2.9843		1.7716	1.7716
H8	3.2034	4.2548	2.1082	1.0964	3.3624	2.5355	1.7716		1.7810
H9	3.2034	4.2548	2.1082	1.0964	3.3624	2.5355	1.7716	1.7810

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	125.128	C1	N3	H6	115.471
O2	C1	N3	125.048	O2	C1	H5	123.061
N3	C1	H5	111.891	N3	C4	H7	108.702
N3	C4	H8	111.738	N3	C4	H9	111.738
C4	N3	H6	119.401	H7	C4	H8	107.952
H7	C4	H9	107.952	H8	C4	H9	108.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.357
2	O	-0.469
3	N	-0.567
4	C	-0.378
5	H	0.120
6	H	0.358
7	H	0.196
8	H	0.192
9	H	0.192

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

	x	y	z	Total
	-2.912	2.780	0.000	4.025
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.856	3.938	0.000
y	3.938	-24.013	0.000
z	0.000	0.000	-24.492

Traceless
	x	y	z
x	-1.604	3.938	0.000
y	3.938	1.161	0.000
z	0.000	0.000	0.443

Polar
3z²-r²	0.886
x²-y²	-1.844
xy	3.938
xz	0.000
yz	0.000

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

	x	y	z
x	5.379	-1.049	0.000
y	-1.049	5.498	0.000
z	0.000	0.000	2.960

<r²> (average value of r²) Å²

<r²>	88.609
(<r²>)^1/2	9.413

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-208.958930
Energy at 298.15K	-208.965008
HF Energy	-208.958930
Nuclear repulsion energy	119.406983

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**

A	B	C
1.49917	0.14629	0.13674

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

Geometric Data calculated at PBE1PBE/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 PBE1PBE/6-31G**

	hartrees
Energy at 0K	-208.960602
Energy at 298.15K	-208.966697
HF Energy	-208.960602
Nuclear repulsion energy	121.661877

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3503	25.50
2	A	3201	3050	0.50
3	A	3136	2989	29.61
4	A	3072	2928	42.74
5	A	2997	2856	119.65
6	A	1852	1765	318.79
7	A	1589	1514	100.83
8	A	1527	1456	8.78
9	A	1520	1449	36.43
10	A	1458	1390	20.99
11	A	1440	1373	2.14
12	A	1253	1194	67.99
13	A	1172	1117	23.66
14	A	1166	1111	0.53
15	A	1030	982	0.78
16	A	997	950	20.39
17	A	780	743	0.49
18	A	546	520	52.87
19	A	302	288	13.99
20	A	274	261	83.90
21	A	86	82	0.07

Unscaled Zero Point Vibrational Energy (zpe) 16535.9 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 15760.4 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 PBE1PBE/6-31G**

A	B	C
0.66625	0.20580	0.16208

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.436	0.004
O2	1.369	-0.669	-0.000
N3	-0.473	0.657	-0.021
C4	-1.413	-0.443	0.005
H5	1.451	1.371	0.018
H6	-0.809	1.604	0.058
H7	-2.413	-0.063	-0.215
H8	-1.130	-1.179	-0.751
H9	-1.420	-0.940	0.981

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2174	1.3515	2.4365	1.1058	2.0378	3.3176	2.6716	2.8368
O2	1.2174		2.2708	2.7915	2.0418	3.1496	3.8365	2.6590	2.9698
N3	1.3515	2.2708		1.4468	2.0523	1.0079	2.0781	2.0826	2.1101
C4	2.4365	2.7915	1.4468		3.3894	2.1349	1.0919	1.0928	1.0958
H5	1.1058	2.0418	2.0523	3.3894		2.2722	4.1275	3.7083	3.8093
H6	2.0378	3.1496	1.0079	2.1349	2.2722		2.3296	2.9163	2.7753
H7	3.3176	3.8365	2.0781	1.0919	4.1275	2.3296		1.7827	1.7848
H8	2.6716	2.6590	2.0826	1.0928	3.7083	2.9163	1.7827		1.7729
H9	2.8368	2.9698	2.1101	1.0958	3.8093	2.7753	1.7848	1.7729

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	121.046	C1	N3	H6	118.750
O2	C1	N3	124.168	O2	C1	H5	122.935
N3	C1	H5	112.893	N3	C4	H7	109.083
N3	C4	H8	109.384	N3	C4	H9	111.432
C4	N3	H6	119.782	H7	C4	H8	109.371
H7	C4	H9	109.344	H8	C4	H9	108.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.349
2	O	-0.466
3	N	-0.579
4	C	-0.385
5	H	0.128
6	H	0.351
7	H	0.186
8	H	0.231
9	H	0.186

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

	x	y	z	Total
	-2.869	2.551	0.000	3.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.168	2.433	-0.000
y	2.433	-21.670	0.000
z	-0.000	0.000	-24.511

Traceless
	x	y	z
x	-2.077	2.433	-0.000
y	2.433	3.170	0.000
z	-0.000	0.000	-1.092

Polar
3z²-r²	-2.185
x²-y²	-3.498
xy	2.433
xz	-0.000
yz	0.000

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

	x	y	z
x	5.864	-0.111	0.000
y	-0.111	4.789	0.000
z	0.000	0.000	2.946

<r²> (average value of r²) Å²

<r²>	77.900
(<r²>)^1/2	8.826

	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/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)