CCCBDB calculation results Page

using model chemistry: TPSSh/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/cc-pVTZ

	hartrees
Energy at 0K	-209.286710
Energy at 298.15K	-209.292770
HF Energy	-209.286710
Nuclear repulsion energy	119.237492

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3471	20.49
2	A'	3106	3008	17.22
3	A'	3016	2921	54.95
4	A'	2916	2824	92.35
5	A'	1782	1726	460.60
6	A'	1539	1490	13.55
7	A'	1479	1432	3.19
8	A'	1467	1420	9.11
9	A'	1391	1347	12.00
10	A'	1296	1255	105.36
11	A'	1155	1119	36.31
12	A'	1003	971	38.18
13	A'	604	585	13.28
14	A'	331	320	8.07
15	A"	3067	2970	31.52
16	A"	1494	1447	4.57
17	A"	1149	1113	0.54
18	A"	1031	999	2.19
19	A"	620	601	102.63
20	A"	208	201	0.52
21	A"	110	107	0.48

Unscaled Zero Point Vibrational Energy (zpe) 16174.5 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 15661.8 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/cc-pVTZ

A	B	C
1.49132	0.14585	0.13628

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.755	0.000
O2	1.406	-1.228	0.000
N3	0.000	0.573	0.000
C4	-1.339	1.126	0.000
H5	-0.631	-1.375	0.000
H6	0.794	1.197	0.000
H7	-2.052	0.300	0.000
H8	-1.520	1.735	0.889
H9	-1.520	1.735	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2153	1.3580	2.4858	1.1072	2.0166	2.5651	3.2025	3.2025
O2	1.2153		2.2844	3.6159	2.0417	2.5007	3.7801	4.2584	4.2584
N3	1.3580	2.2844		1.4489	2.0474	1.0101	2.0698	2.1104	2.1104
C4	2.4858	3.6159	1.4489		2.5994	2.1345	1.0907	1.0931	1.0931
H5	1.1072	2.0417	2.0474	2.5994		2.9403	2.1968	3.3553	3.3553
H6	2.0166	2.5007	1.0101	2.1345	2.9403		2.9839	2.5372	2.5372
H7	2.5651	3.7801	2.0698	1.0907	2.1968	2.9839		1.7700	1.7700
H8	3.2025	4.2584	2.1104	1.0931	3.3553	2.5372	1.7700		1.7780
H9	3.2025	4.2584	2.1104	1.0931	3.3553	2.5372	1.7700	1.7780

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	124.614	C1	N3	H6	115.994
O2	C1	N3	125.086	O2	C1	H5	123.007
N3	C1	H5	111.907	N3	C4	H7	108.353
N3	C4	H8	111.475	N3	C4	H9	111.475
C4	N3	H6	119.393	H7	C4	H8	108.300
H7	C4	H9	108.300	H8	C4	H9	108.836

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.172
2	O	-0.339
3	N	-0.113
4	C	-0.115
5	H	0.011
6	H	0.145
7	H	0.077
8	H	0.081
9	H	0.081

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

	x	y	z	Total
	-3.021	2.804	0.000	4.122
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	6.258	-1.138	0.000
y	-1.138	6.250	0.000
z	0.000	0.000	3.778

<r²> (average value of r²) Å²

<r²>	89.026
(<r²>)^1/2	9.435

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-209.286710
Energy at 298.15K	-209.292770
HF Energy	-209.286710
Nuclear repulsion energy	119.237492

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/cc-pVTZ

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

A	B	C
1.49132	0.14585	0.13628

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

Geometric Data calculated at TPSSh/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/cc-pVTZ

	hartrees
Energy at 0K	-209.288299
Energy at 298.15K	-209.294356
HF Energy	-209.288299
Nuclear repulsion energy	121.400240

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3500	18.33
2	A	3139	3040	1.38
3	A	3078	2981	31.74
4	A	3026	2930	46.39
5	A	2935	2842	117.63
6	A	1771	1715	317.23
7	A	1554	1505	74.38
8	A	1511	1463	5.47
9	A	1497	1450	41.08
10	A	1440	1395	21.13
11	A	1415	1370	4.71
12	A	1211	1172	86.26
13	A	1156	1119	17.32
14	A	1153	1117	1.19
15	A	1012	980	0.06
16	A	952	922	16.28
17	A	759	735	0.52
18	A	543	526	38.30
19	A	287	278	13.63
20	A	264	256	63.47
21	A	89	87	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16203.4 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 15689.8 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/cc-pVTZ

A	B	C
0.66476	0.20424	0.16100

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.436	0.005
O2	1.375	-0.673	-0.000
N3	-0.470	0.657	-0.020
C4	-1.425	-0.441	0.005
H5	1.456	1.367	0.017
H6	-0.799	1.606	0.055
H7	-2.418	-0.051	-0.218
H8	-1.148	-1.179	-0.747
H9	-1.439	-0.935	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2200	1.3542	2.4528	1.1029	2.0353	3.3262	2.6884	2.8531
O2	1.2200		2.2747	2.8099	2.0416	3.1499	3.8493	2.6797	2.9916
N3	1.3542	2.2747		1.4555	2.0532	1.0068	2.0814	2.0882	2.1145
C4	2.4528	2.8099	1.4555		3.4016	2.1409	1.0890	1.0896	1.0926
H5	1.1029	2.0416	2.0532	3.4016		2.2679	4.1315	3.7214	3.8220
H6	2.0353	3.1499	1.0068	2.1409	2.2679		2.3319	2.9191	2.7780
H7	3.3262	3.8493	2.0814	1.0890	4.1315	2.3319		1.7790	1.7804
H8	2.6884	2.6797	2.0882	1.0896	3.7214	2.9191	1.7790		1.7680
H9	2.8531	2.9916	2.1145	1.0926	3.8220	2.7780	1.7804	1.7680

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	121.571	C1	N3	H6	118.355
O2	C1	N3	124.091	O2	C1	H5	122.942
N3	C1	H5	112.962	N3	C4	H7	108.920
N3	C4	H8	109.429	N3	C4	H9	111.368
C4	N3	H6	119.686	H7	C4	H8	109.488
H7	C4	H9	109.393	H8	C4	H9	108.222

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.181
2	O	-0.353
3	N	-0.136
4	C	-0.130
5	H	0.027
6	H	0.145
7	H	0.080
8	H	0.107
9	H	0.080

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

	x	y	z	Total
	-2.927	2.539	-0.000	3.874
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	6.709	-0.041	-0.000
y	-0.041	5.587	-0.000
z	-0.000	-0.000	3.772

<r²> (average value of r²) Å²

<r²>	78.506
(<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/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)