CCCBDB calculation results Page

using model chemistry: TPSSh/aug-cc-pVTZ

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/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.290642
Energy at 298.15K	-209.296689
HF Energy	-209.290642
Nuclear repulsion energy	119.211856

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3455	23.39
2	A'	3108	2999	15.58
3	A'	3018	2913	55.04
4	A'	2924	2823	84.12
5	A'	1766	1704	510.79
6	A'	1537	1484	14.30
7	A'	1476	1425	2.26
8	A'	1466	1415	8.76
9	A'	1387	1339	12.23
10	A'	1296	1251	110.92
11	A'	1154	1113	35.52
12	A'	1002	967	36.52
13	A'	603	582	13.04
14	A'	330	319	7.90
15	A"	3070	2963	27.13
16	A"	1495	1443	5.04
17	A"	1149	1109	0.70
18	A"	1027	991	3.12
19	A"	613	591	105.22
20	A"	205	198	0.38
21	A"	108	105	0.54

Unscaled Zero Point Vibrational Energy (zpe) 16156.9 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15594.6 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 TPSSh/aug-cc-pVTZ

A	B	C
1.49024	0.14581	0.13624

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.754	0.000
O2	1.407	-1.228	0.000
N3	0.000	0.572	0.000
C4	-1.341	1.125	0.000
H5	-0.628	-1.378	0.000
H6	0.793	1.198	0.000
H7	-2.053	0.300	0.000
H8	-1.520	1.734	0.889
H9	-1.520	1.734	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2167	1.3571	2.4854	1.1063	2.0168	2.5656	3.2007	3.2007
O2	1.2167		2.2845	3.6170	2.0402	2.5017	3.7821	4.2577	4.2577
N3	1.3571	2.2845		1.4500	2.0489	1.0102	2.0713	2.1096	2.1096
C4	2.4854	3.6170	1.4500		2.6024	2.1351	1.0905	1.0928	1.0928
H5	1.1063	2.0402	2.0489	2.6024		2.9417	2.2014	3.3575	3.3575
H6	2.0168	2.5017	1.0102	2.1351	2.9417		2.9849	2.5355	2.5355
H7	2.5656	3.7821	2.0713	1.0905	2.2014	2.9849		1.7703	1.7703
H8	3.2007	4.2577	2.1096	1.0928	3.3575	2.5355	1.7703		1.7784
H9	3.2007	4.2577	2.1096	1.0928	3.3575	2.5355	1.7703	1.7784

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	124.566	C1	N3	H6	116.082
O2	C1	N3	125.056	O2	C1	H5	122.791
N3	C1	H5	112.153	N3	C4	H7	108.409
N3	C4	H8	111.350	N3	C4	H9	111.350
C4	N3	H6	119.353	H7	C4	H8	108.360
H7	C4	H9	108.360	H8	C4	H9	108.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.049
2	O	-0.621
3	N	0.062
4	C	-0.292
5	H	0.325
6	H	0.016
7	H	0.188
8	H	0.136
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
	-3.158	2.864	0.000	4.263
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	6.912	-1.222	0.000
y	-1.222	6.800	0.000
z	0.000	0.000	4.392

<r²> (average value of r²) Å²

<r²>	89.249
(<r²>)^1/2	9.447

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.290642
Energy at 298.15K	-209.296689
HF Energy	-209.290642
Nuclear repulsion energy	119.211856

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at TPSSh/aug-cc-pVTZ

A	B	C
1.49024	0.14581	0.13624

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

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/aug-cc-pVTZ

	hartrees
Energy at 0K	-209.292381
Energy at 298.15K	-209.298414
HF Energy	-209.292381
Nuclear repulsion energy	121.352038

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3611	3485	20.06
2	A	3140	3030	0.95
3	A	3081	2974	27.40
4	A	3028	2922	46.39
5	A	2944	2842	106.76
6	A	1756	1695	349.06
7	A	1553	1499	79.60
8	A	1510	1458	5.63
9	A	1496	1444	40.61
10	A	1441	1391	20.62
11	A	1413	1364	6.04
12	A	1211	1169	83.06
13	A	1155	1115	18.16
14	A	1152	1112	1.32
15	A	1012	977	0.23
16	A	949	916	17.73
17	A	757	731	0.58
18	A	548	529	40.80
19	A	285	275	13.53
20	A	272	263	62.04
21	A	70	68	0.16

Unscaled Zero Point Vibrational Energy (zpe) 16191.9 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15628.4 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/aug-cc-pVTZ

A	B	C
0.66506	0.20389	0.16080

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.436	0.004
O2	1.376	-0.673	-0.000
N3	-0.470	0.657	-0.019
C4	-1.427	-0.440	0.004
H5	1.458	1.366	0.016
H6	-0.798	1.606	0.055
H7	-2.419	-0.048	-0.213
H8	-1.154	-1.177	-0.751
H9	-1.438	-0.936	0.978

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2209	1.3541	2.4547	1.1023	2.0340	3.3273	2.6925	2.8530
O2	1.2209		2.2750	2.8125	2.0409	3.1495	3.8519	2.6863	2.9906
N3	1.3541	2.2750		1.4559	2.0544	1.0068	2.0813	2.0889	2.1136
C4	2.4547	2.8125	1.4559		3.4036	2.1413	1.0888	1.0895	1.0924
H5	1.1023	2.0409	2.0544	3.4036		2.2682	4.1326	3.7246	3.8223
H6	2.0340	3.1495	1.0068	2.1413	2.2682		2.3312	2.9185	2.7790
H7	3.3273	3.8519	2.0813	1.0888	4.1326	2.3312		1.7788	1.7805
H8	2.6925	2.6863	2.0889	1.0895	3.7246	2.9185	1.7788		1.7684
H9	2.8530	2.9906	2.1136	1.0924	3.8223	2.7790	1.7805	1.7684

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	121.706	C1	N3	H6	118.237
O2	C1	N3	124.051	O2	C1	H5	122.836
N3	C1	H5	113.110	N3	C4	H7	108.894
N3	C4	H8	109.456	N3	C4	H9	111.277
C4	N3	H6	119.689	H7	C4	H8	109.489
H7	C4	H9	109.423	H8	C4	H9	108.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.077
2	O	-0.613
3	N	0.045
4	C	-0.306
5	H	0.312
6	H	-0.006
7	H	0.127
8	H	0.235
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
	-3.003	2.564	-0.001	3.949
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	7.333	-0.088	0.000
y	-0.088	6.183	0.000
z	0.000	0.000	4.435

<r²> (average value of r²) Å²

<r²>	78.779
(<r²>)^1/2	8.876

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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