CCCBDB calculation results Page

using model chemistry: TPSSh/3-21G

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 TPSSh/3-21G

	hartrees
Energy at 0K	-208.051517
Energy at 298.15K	-208.057666
HF Energy	-208.051517
Nuclear repulsion energy	117.772006

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 TPSSh/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3421	15.97
2	A'	3114	3016	19.21
3	A'	3030	2935	47.83
4	A'	2922	2831	106.19
5	A'	1738	1684	293.40
6	A'	1589	1540	14.72
7	A'	1498	1451	7.14
8	A'	1471	1425	1.06
9	A'	1430	1386	16.02
10	A'	1291	1251	77.44
11	A'	1139	1103	55.60
12	A'	998	967	43.50
13	A'	598	580	15.34
14	A'	339	329	6.89
15	A"	3081	2984	40.40
16	A"	1554	1506	7.16
17	A"	1154	1118	0.65
18	A"	1066	1033	0.99
19	A"	688	666	172.76
20	A"	219	212	1.72
21	A"	131	127	0.25

Unscaled Zero Point Vibrational Energy (zpe) 16290.4 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 15782.2 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 TPSSh/3-21G

A	B	C
1.45637	0.14224	0.13287

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

Geometric Data calculated at TPSSh/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	-0.752	0.000
O2	1.437	-1.240	0.000
N3	0.000	0.589	0.000
C4	-1.371	1.117	0.000
H5	-0.634	-1.351	0.000
H6	0.784	1.240	0.000
H7	-2.060	0.265	0.000
H8	-1.567	1.724	0.893
H9	-1.567	1.724	-0.893

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2411	1.3727	2.5040	1.1063	2.0504	2.5654	3.2239	3.2239
O2	1.2411		2.3255	3.6658	2.0737	2.5638	3.8065	4.3130	4.3130
N3	1.3727	2.3255		1.4692	2.0411	1.0193	2.0849	2.1309	2.1309
C4	2.5040	3.6658	1.4692		2.5762	2.1588	1.0957	1.0972	1.0972
H5	1.1063	2.0737	2.0411	2.5762		2.9538	2.1553	3.3351	3.3351
H6	2.0504	2.5638	1.0193	2.1588	2.9538		3.0064	2.5616	2.5616
H7	2.5654	3.8065	2.0849	1.0957	2.1553	3.0064		1.7797	1.7797
H8	3.2239	4.3130	2.1309	1.0972	3.3351	2.5616	1.7797		1.7863
H9	3.2239	4.3130	2.1309	1.0972	3.3351	2.5616	1.7797	1.7863

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	123.518	C1	N3	H6	117.242
O2	C1	N3	125.603	O2	C1	H5	124.009
N3	C1	H5	110.388	N3	C4	H7	107.868
N3	C4	H8	111.447	N3	C4	H9	111.447
C4	N3	H6	119.240	H7	C4	H8	108.502
H7	C4	H9	108.502	H8	C4	H9	108.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.427
2	O	-0.488
3	N	-0.685
4	C	-0.410
5	H	0.160
6	H	0.330
7	H	0.224
8	H	0.221
9	H	0.221

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

	x	y	z	Total
	-2.911	2.772	0.000	4.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.109	-1.073	0.000
y	-1.073	5.179	0.000
z	0.000	0.000	2.478

<r²> (average value of r²) Å²

<r²>	90.540
(<r²>)^1/2	9.515

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-208.051517
Energy at 298.15K	-208.057666
HF Energy	-208.051517
Nuclear repulsion energy	117.772006

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 TPSSh/3-21G

Rotational Constants (cm^-1) from geometry optimized at TPSSh/3-21G

A	B	C
1.45637	0.14224	0.13287

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

Geometric Data calculated at TPSSh/3-21G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-208.054294
Energy at 298.15K	-208.060594
HF Energy	-208.054294
Nuclear repulsion energy	120.370980

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 TPSSh/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3445	18.09
2	A	3144	3046	1.28
3	A	3095	2999	40.64
4	A	3039	2945	41.43
5	A	2960	2867	128.90
6	A	1709	1656	166.92
7	A	1583	1534	25.51
8	A	1575	1526	9.33
9	A	1512	1465	81.98
10	A	1457	1411	35.29
11	A	1418	1373	6.68
12	A	1191	1154	82.94
13	A	1169	1133	42.93
14	A	1160	1123	1.33
15	A	1044	1012	0.52
16	A	941	912	11.69
17	A	774	750	0.06
18	A	568	550	99.88
19	A	339	328	69.21
20	A	304	295	16.21
21	A	157	152	0.20

Unscaled Zero Point Vibrational Energy (zpe) 16347.3 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 15837.3 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 TPSSh/3-21G

A	B	C
0.62581	0.20704	0.16035

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

Geometric Data calculated at TPSSh/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.450	0.002
O2	1.383	-0.681	0.000
N3	-0.483	0.677	-0.013
C4	-1.418	-0.460	0.003
H5	1.439	1.394	0.011
H6	-0.840	1.627	0.048
H7	-2.423	-0.100	-0.234
H8	-1.107	-1.195	-0.746
H9	-1.432	-0.958	0.981

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2439	1.3678	2.4582	1.1045	2.0726	3.3426	2.6755	2.8668
O2	1.2439		2.3080	2.8100	2.0759	3.2050	3.8573	2.6503	2.9938
N3	1.3678	2.3080		1.4716	2.0518	1.0172	2.1011	2.1047	2.1353
C4	2.4582	2.8100	1.4716		3.4057	2.1663	1.0931	1.0947	1.0977
H5	1.1045	2.0759	2.0518	3.4057		2.2907	4.1480	3.7094	3.8357
H6	2.0726	3.2050	1.0172	2.1663	2.2907		2.3603	2.9441	2.8115
H7	3.3426	3.8573	2.1011	1.0931	4.1480	2.3603		1.7866	1.7870
H8	2.6755	2.6503	2.1047	1.0947	3.7094	2.9441	1.7866		1.7734
H9	2.8668	2.9938	2.1353	1.0977	3.8357	2.8115	1.7870	1.7734

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	119.897	C1	N3	H6	119.975
O2	C1	N3	124.121	O2	C1	H5	124.140
N3	C1	H5	111.739	N3	C4	H7	109.125
N3	C4	H8	109.318	N3	C4	H9	111.592
C4	N3	H6	119.906	H7	C4	H8	109.496
H7	C4	H9	109.308	H8	C4	H9	107.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.415
2	O	-0.487
3	N	-0.683
4	C	-0.424
5	H	0.177
6	H	0.323
7	H	0.214
8	H	0.252
9	H	0.214

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

	x	y	z	Total
	-2.759	2.474	-0.002	3.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.549	-0.075	-0.000
y	-0.075	4.516	-0.000
z	-0.000	-0.000	2.473

<r²> (average value of r²) Å²

<r²>	78.494
(<r²>)^1/2	8.860

	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: TPSSh/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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