CCCBDB calculation results Page

using model chemistry: TPSSh/TZVP

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/TZVP

	hartrees
Energy at 0K	-209.284192
Energy at 298.15K	-209.290241
HF Energy	-209.284192
Nuclear repulsion energy	119.097417

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3456	22.36
2	A'	3114	3001	18.89
3	A'	3024	2914	55.77
4	A'	2928	2822	95.37
5	A'	1777	1712	494.88
6	A'	1542	1486	14.65
7	A'	1483	1429	3.58
8	A'	1473	1419	7.26
9	A'	1397	1346	10.29
10	A'	1297	1250	112.01
11	A'	1153	1112	39.40
12	A'	1004	968	40.59
13	A'	604	583	13.93
14	A'	333	321	8.33
15	A"	3078	2966	31.98
16	A"	1499	1444	5.21
17	A"	1150	1108	0.61
18	A"	1030	993	2.08
19	A"	620	597	120.80
20	A"	207	199	0.59
21	A"	105	101	0.73

Unscaled Zero Point Vibrational Energy (zpe) 16201.0 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 15612.9 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/TZVP

A	B	C
1.48870	0.14546	0.13592

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	-0.756	0.000
O2	1.407	-1.230	0.000
N3	0.000	0.573	0.000
C4	-1.341	1.128	0.000
H5	-0.629	-1.378	0.000
H6	0.794	1.200	0.000
H7	-2.055	0.302	0.000
H8	-1.521	1.737	0.890
H9	-1.521	1.737	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2169	1.3591	2.4894	1.1069	2.0200	2.5696	3.2048	3.2048
O2	1.2169		2.2870	3.6211	2.0416	2.5056	3.7862	4.2622	4.2622
N3	1.3591	2.2870		1.4515	2.0497	1.0115	2.0729	2.1117	2.1117
C4	2.4894	3.6211	1.4515		2.6049	2.1365	1.0913	1.0935	1.0935
H5	1.1069	2.0416	2.0497	2.6049		2.9441	2.2038	3.3600	3.3600
H6	2.0200	2.5056	1.0115	2.1365	2.9441		2.9871	2.5374	2.5374
H7	2.5696	3.7862	2.0729	1.0913	2.2038	2.9871		1.7711	1.7711
H8	3.2048	4.2622	2.1117	1.0935	3.3600	2.5374	1.7711		1.7805
H9	3.2048	4.2622	2.1117	1.0935	3.3600	2.5374	1.7711	1.7805

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	124.641	C1	N3	H6	116.109
O2	C1	N3	125.107	O2	C1	H5	122.862
N3	C1	H5	112.032	N3	C4	H7	108.383
N3	C4	H8	111.369	N3	C4	H9	111.369
C4	N3	H6	119.250	H7	C4	H8	108.314
H7	C4	H9	108.314	H8	C4	H9	108.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.199
2	O	-0.359
3	N	-0.256
4	C	-0.220
5	H	0.027
6	H	0.242
7	H	0.113
8	H	0.127
9	H	0.127

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

	x	y	z	Total
	-3.174	2.899	0.000	4.299
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	6.166	-1.202	0.000
y	-1.202	6.185	0.000
z	0.000	0.000	3.703

<r²> (average value of r²) Å²

<r²>	89.369
(<r²>)^1/2	9.454

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-209.284192
Energy at 298.15K	-209.290241
HF Energy	-209.284192
Nuclear repulsion energy	119.097417

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at TPSSh/TZVP

A	B	C
1.48870	0.14546	0.13592

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

Geometric Data calculated at TPSSh/TZVP

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/TZVP

	hartrees
Energy at 0K	-209.285905
Energy at 298.15K	-209.291962
HF Energy	-209.285905
Nuclear repulsion energy	121.252445

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3481	20.76
2	A	3147	3033	1.43
3	A	3087	2975	32.60
4	A	3032	2922	45.54
5	A	2946	2839	118.65
6	A	1766	1702	341.99
7	A	1557	1500	81.52
8	A	1516	1461	7.18
9	A	1500	1446	45.42
10	A	1446	1394	22.09
11	A	1423	1372	5.15
12	A	1211	1167	83.87
13	A	1159	1117	20.42
14	A	1154	1112	1.32
15	A	1008	972	0.02
16	A	950	915	17.17
17	A	762	735	0.48
18	A	551	531	48.03
19	A	287	277	13.78
20	A	274	264	69.96
21	A	81	78	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16234.3 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 15645.0 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/TZVP

A	B	C
0.66402	0.20353	0.16053

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.436	0.005
O2	1.379	-0.672	-0.000
N3	-0.471	0.657	-0.020
C4	-1.428	-0.442	0.005
H5	1.457	1.368	0.016
H6	-0.801	1.607	0.055
H7	-2.421	-0.050	-0.215
H8	-1.154	-1.179	-0.751
H9	-1.440	-0.936	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2213	1.3557	2.4560	1.1032	2.0381	3.3294	2.6944	2.8547
O2	1.2213		2.2785	2.8163	2.0413	3.1547	3.8562	2.6902	2.9956
N3	1.3557	2.2785		1.4570	2.0554	1.0084	2.0825	2.0909	2.1154
C4	2.4560	2.8163	1.4570		3.4052	2.1431	1.0896	1.0903	1.0933
H5	1.1032	2.0413	2.0554	3.4052		2.2713	4.1348	3.7270	3.8245
H6	2.0381	3.1547	1.0084	2.1431	2.2713		2.3322	2.9217	2.7805
H7	3.3294	3.8562	2.0825	1.0896	4.1348	2.3322		1.7796	1.7818
H8	2.6944	2.6902	2.0909	1.0903	3.7270	2.9217	1.7796		1.7702
H9	2.8547	2.9956	2.1154	1.0933	3.8245	2.7805	1.7818	1.7702

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	121.622	C1	N3	H6	118.361
O2	C1	N3	124.216	O2	C1	H5	122.762
N3	C1	H5	113.017	N3	C4	H7	108.863
N3	C4	H8	109.495	N3	C4	H9	111.290
C4	N3	H6	119.633	H7	C4	H8	109.437
H7	C4	H9	109.418	H8	C4	H9	108.316

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.220
2	O	-0.376
3	N	-0.281
4	C	-0.237
5	H	0.040
6	H	0.235
7	H	0.121
8	H	0.157
9	H	0.121

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

	x	y	z	Total
	-3.043	2.635	0.000	4.025
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	6.636	-0.196	0.000
y	-0.196	5.499	0.000
z	0.000	0.000	3.729

<r²> (average value of r²) Å²

<r²>	78.823
(<r²>)^1/2	8.878

	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/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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