CCCBDB calculation results Page

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

	hartrees
Energy at 0K	-209.211930
Energy at 298.15K	-209.217963
HF Energy	-209.211930
Nuclear repulsion energy	118.834336

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3455	19.55
2	A'	3131	3002	20.15
3	A'	3034	2909	58.70
4	A'	2941	2820	102.23
5	A'	1812	1737	421.15
6	A'	1552	1488	13.44
7	A'	1489	1427	6.58
8	A'	1480	1419	12.10
9	A'	1402	1344	14.12
10	A'	1300	1246	94.28
11	A'	1164	1116	36.12
12	A'	1009	967	39.19
13	A'	604	579	15.06
14	A'	333	319	8.42
15	A"	3093	2965	37.97
16	A"	1508	1446	4.41
17	A"	1152	1105	0.50
18	A"	1033	990	0.67
19	A"	618	592	127.90
20	A"	207	198	1.26
21	A"	104	99	1.26

Unscaled Zero Point Vibrational Energy (zpe) 16284.9 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 15612.4 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 TPSSh/6-31G**

A	B	C
1.48734	0.14474	0.13529

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.762	0.000
O2	1.405	-1.239	0.000
N3	0.000	0.572	0.000
C4	-1.335	1.141	0.000
H5	-0.642	-1.377	0.000
H6	0.804	1.188	0.000
H7	-2.059	0.321	0.000
H8	-1.511	1.754	0.891
H9	-1.511	1.754	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2218	1.3631	2.4961	1.1087	2.0191	2.5782	3.2144	3.2144
O2	1.2218		2.2924	3.6296	2.0517	2.5009	3.7996	4.2727	4.2727
N3	1.3631	2.2924		1.4511	2.0521	1.0127	2.0740	2.1149	2.1149
C4	2.4961	3.6296	1.4511		2.6118	2.1391	1.0932	1.0956	1.0956
H5	1.1087	2.0517	2.0521	2.6118		2.9446	2.2124	3.3696	3.3696
H6	2.0191	2.5009	1.0127	2.1391	2.9446		2.9907	2.5435	2.5435
H7	2.5782	3.7996	2.0740	1.0932	2.2124	2.9907		1.7736	1.7736
H8	3.2144	4.2727	2.1149	1.0956	3.3696	2.5435	1.7736		1.7815
H9	3.2144	4.2727	2.1149	1.0956	3.3696	2.5435	1.7736	1.7815

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	124.961	C1	N3	H6	115.603
O2	C1	N3	124.870	O2	C1	H5	123.302
N3	C1	H5	111.828	N3	C4	H7	108.386
N3	C4	H8	111.530	N3	C4	H9	111.530
C4	N3	H6	119.435	H7	C4	H8	108.253
H7	C4	H9	108.253	H8	C4	H9	108.783

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.406
2	O	-0.479
3	N	-0.503
4	C	-0.216
5	H	0.078
6	H	0.286
7	H	0.144
8	H	0.142
9	H	0.142

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

	x	y	z	Total
	-2.908	2.780	0.000	4.023
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	5.573	-1.092	0.000
y	-1.092	5.688	0.000
z	0.000	0.000	3.032

<r²> (average value of r²) Å²

<r²>	89.310
(<r²>)^1/2	9.450

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-209.211930
Energy at 298.15K	-209.217963
HF Energy	-209.211930
Nuclear repulsion energy	118.834336

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/6-31G**

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

A	B	C
1.48734	0.14474	0.13529

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

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

	hartrees
Energy at 0K	-209.213685
Energy at 298.15K	-209.219749
HF Energy	-209.213685
Nuclear repulsion energy	121.127645

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3479	16.99
2	A	3169	3038	1.77
3	A	3105	2977	38.35
4	A	3045	2919	49.47
5	A	2963	2841	128.78
6	A	1799	1724	291.48
7	A	1565	1501	62.08
8	A	1527	1464	5.92
9	A	1511	1449	56.74
10	A	1449	1389	20.62
11	A	1429	1370	3.48
12	A	1218	1167	85.46
13	A	1159	1111	17.90
14	A	1159	1111	1.06
15	A	1013	971	0.27
16	A	966	926	15.52
17	A	763	732	0.31
18	A	540	518	47.06
19	A	294	282	13.99
20	A	265	254	77.45
21	A	95	92	0.16

Unscaled Zero Point Vibrational Energy (zpe) 16330.9 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 15656.4 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 TPSSh/6-31G**

A	B	C
0.65664	0.20458	0.16075

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.440	0.005
O2	1.377	-0.674	-0.001
N3	-0.475	0.661	-0.020
C4	-1.422	-0.445	0.005
H5	1.454	1.376	0.017
H6	-0.812	1.611	0.056
H7	-2.420	-0.065	-0.220
H8	-1.136	-1.183	-0.748
H9	-1.434	-0.940	0.982

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2255	1.3590	2.4528	1.1056	2.0461	3.3314	2.6844	2.8542
O2	1.2255		2.2833	2.8082	2.0512	3.1643	3.8514	2.6704	2.9897
N3	1.3590	2.2833		1.4568	2.0573	1.0100	2.0855	2.0901	2.1187
C4	2.4528	2.8082	1.4568		3.4040	2.1452	1.0912	1.0921	1.0953
H5	1.1056	2.0512	2.0573	3.4040		2.2781	4.1397	3.7201	3.8255
H6	2.0461	3.1643	1.0100	2.1452	2.2781		2.3387	2.9251	2.7840
H7	3.3314	3.8514	2.0855	1.0912	4.1397	2.3387		1.7825	1.7837
H8	2.6844	2.6704	2.0901	1.0921	3.7201	2.9251	1.7825		1.7721
H9	2.8542	2.9897	2.1187	1.0953	3.8255	2.7840	1.7837	1.7721

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	121.131	C1	N3	H6	118.729
O2	C1	N3	124.037	O2	C1	H5	123.183
N3	C1	H5	112.774	N3	C4	H7	109.029
N3	C4	H8	109.333	N3	C4	H9	111.449
C4	N3	H6	119.737	H7	C4	H8	109.460
H7	C4	H9	109.330	H8	C4	H9	108.215

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.397
2	O	-0.475
3	N	-0.514
4	C	-0.221
5	H	0.086
6	H	0.277
7	H	0.136
8	H	0.178
9	H	0.136

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

	x	y	z	Total
	-2.860	2.501	0.000	3.799
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	6.072	-0.094	0.000
y	-0.094	4.965	0.000
z	0.000	0.000	3.017

<r²> (average value of r²) Å²

<r²>	78.363
(<r²>)^1/2	8.852

	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/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)