CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G**

	hartrees
Energy at 0K	-208.995179
Energy at 298.15K	-209.001208
HF Energy	-208.787574
Nuclear repulsion energy	119.017032

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3659	28.35
2	A'	3177	3177	17.09
3	A'	3077	3077	52.65
4	A'	2994	2994	88.67
5	A'	1820	1820	411.80
6	A'	1566	1566	13.40
7	A'	1504	1504	13.28
8	A'	1498	1498	8.56
9	A'	1422	1422	14.21
10	A'	1317	1317	97.19
11	A'	1183	1183	34.19
12	A'	1025	1025	41.28
13	A'	613	613	14.72
14	A'	346	346	8.11
15	A"	3142	3142	31.98
16	A"	1520	1520	4.93
17	A"	1170	1170	0.59
18	A"	1048	1048	0.19
19	A"	616	616	132.83
20	A"	201	201	1.39
21	A"	88	88	1.38

Unscaled Zero Point Vibrational Energy (zpe) 16493.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16493.3 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 B2PLYP/6-31G**

A	B	C
1.49463	0.14510	0.13564

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.761	0.000
O2	1.403	-1.239	0.000
N3	0.000	0.571	0.000
C4	-1.331	1.141	0.000
H5	-0.639	-1.376	0.000
H6	0.804	1.182	0.000
H7	-2.058	0.327	0.000
H8	-1.507	1.752	0.888
H9	-1.507	1.752	-0.888

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2213	1.3612	2.4919	1.1053	2.0126	2.5777	3.2087	3.2087
O2	1.2213		2.2905	3.6249	2.0463	2.4944	3.7985	4.2669	4.2669
N3	1.3612	2.2905		1.4480	2.0500	1.0096	2.0720	2.1106	2.1106
C4	2.4919	3.6249	1.4480		2.6105	2.1358	1.0902	1.0924	1.0924
H5	1.1053	2.0463	2.0500	2.6105		2.9373	2.2171	3.3663	3.3663
H6	2.0126	2.4944	1.0096	2.1358	2.9373		2.9864	2.5406	2.5406
H7	2.5777	3.7985	2.0720	1.0902	2.2171	2.9864		1.7668	1.7668
H8	3.2087	4.2669	2.1106	1.0924	3.3663	2.5406	1.7668		1.7754
H9	3.2087	4.2669	2.1106	1.0924	3.3663	2.5406	1.7668	1.7754

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	124.977	C1	N3	H6	115.391
O2	C1	N3	124.896	O2	C1	H5	123.095
N3	C1	H5	112.009	N3	C4	H7	108.620
N3	C4	H8	111.599	N3	C4	H9	111.599
C4	N3	H6	119.633	H7	C4	H8	108.097
H7	C4	H9	108.097	H8	C4	H9	108.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.414
2	O	-0.469
3	N	-0.504
4	C	-0.170
5	H	0.065
6	H	0.277
7	H	0.131
8	H	0.128
9	H	0.128

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

	x	y	z	Total
	-2.924	2.746	0.000	4.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.092	3.896	0.000
y	3.896	-24.248	0.000
z	0.000	0.000	-24.597

Traceless
	x	y	z
x	-1.670	3.896	0.000
y	3.896	1.096	0.000
z	0.000	0.000	0.573

Polar
3z²-r²	1.146
x²-y²	-1.844
xy	3.896
xz	0.000
yz	0.000

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

	x	y	z
x	5.449	-1.080	0.000
y	-1.080	5.560	0.000
z	0.000	0.000	2.973

<r²> (average value of r²) Å²

<r²>	89.249
(<r²>)^1/2	9.447

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-208.995179
Energy at 298.15K	-209.001208
HF Energy	-208.787574
Nuclear repulsion energy	119.017032

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 B2PLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G**

A	B	C
1.49463	0.14510	0.13564

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

Geometric Data calculated at B2PLYP/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 B2PLYP/6-31G**

	hartrees
Energy at 0K	-208.997006
Energy at 298.15K	-209.003035
HF Energy	-208.789211
Nuclear repulsion energy	121.264448

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3687	26.41
2	A	3212	3212	1.10
3	A	3149	3149	32.68
4	A	3084	3084	44.59
5	A	3011	3011	115.58
6	A	1807	1807	283.64
7	A	1582	1582	75.49
8	A	1539	1539	6.48
9	A	1529	1529	54.13
10	A	1468	1468	18.72
11	A	1444	1444	4.84
12	A	1238	1238	83.83
13	A	1175	1175	16.92
14	A	1174	1174	2.31
15	A	1029	1029	0.72
16	A	979	979	16.64
17	A	774	774	0.47
18	A	535	535	45.95
19	A	305	305	13.72
20	A	257	257	82.87
21	A	67	67	0.28

Unscaled Zero Point Vibrational Energy (zpe) 16522.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16522.4 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 B2PLYP/6-31G**

A	B	C
0.66004	0.20451	0.16088

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.439	0.004
O2	1.376	-0.673	-0.000
N3	-0.476	0.661	-0.021
C4	-1.419	-0.445	0.005
H5	1.450	1.373	0.019
H6	-0.810	1.607	0.059
H7	-2.416	-0.066	-0.213
H8	-1.139	-1.179	-0.749
H9	-1.427	-0.943	0.977

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2248	1.3571	2.4473	1.1027	2.0407	3.3244	2.6826	2.8465
O2	1.2248		2.2822	2.8043	2.0468	3.1589	3.8458	2.6728	2.9813
N3	1.3571	2.2822		1.4539	2.0535	1.0065	2.0805	2.0873	2.1153
C4	2.4473	2.8043	1.4539		3.3964	2.1414	1.0883	1.0891	1.0922
H5	1.1027	2.0468	2.0535	3.3964		2.2723	4.1312	3.7156	3.8158
H6	2.0407	3.1589	1.0065	2.1414	2.2723		2.3349	2.9197	2.7798
H7	3.3244	3.8458	2.0805	1.0883	4.1312	2.3349		1.7765	1.7781
H8	2.6826	2.6728	2.0873	1.0891	3.7156	2.9197	1.7765		1.7662
H9	2.8465	2.9813	2.1153	1.0922	3.8158	2.7798	1.7781	1.7662

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	121.024	C1	N3	H6	118.644
O2	C1	N3	124.158	O2	C1	H5	123.057
N3	C1	H5	112.781	N3	C4	H7	109.000
N3	C4	H8	109.492	N3	C4	H9	111.574
C4	N3	H6	119.892	H7	C4	H8	109.348
H7	C4	H9	109.263	H8	C4	H9	108.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.408
2	O	-0.468
3	N	-0.514
4	C	-0.176
5	H	0.072
6	H	0.270
7	H	0.122
8	H	0.166
9	H	0.122

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

	x	y	z	Total
	-2.837	2.515	-0.013	3.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.392	2.452	0.007
y	2.452	-21.952	-0.022
z	0.007	-0.022	-24.619

Traceless
	x	y	z
x	-2.107	2.452	0.007
y	2.452	3.053	-0.022
z	0.007	-0.022	-0.947

Polar
3z²-r²	-1.893
x²-y²	-3.440
xy	2.452
xz	0.007
yz	-0.022

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

	x	y	z
x	5.924	-0.156	-0.001
y	-0.156	4.861	-0.002
z	-0.001	-0.002	2.960

<r²> (average value of r²) Å²

<r²>	78.428
(<r²>)^1/2	8.856

	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: B2PLYP/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)