CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-209.039629
Energy at 298.15K	-209.045730
HF Energy	-209.039629
Nuclear repulsion energy	119.822110

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3496	28.15
2	A'	3132	3010	13.16
3	A'	3037	2919	51.15
4	A'	2937	2823	85.79
5	A'	1828	1757	494.89
6	A'	1535	1475	22.47
7	A'	1489	1431	8.11
8	A'	1462	1405	5.56
9	A'	1393	1339	11.38
10	A'	1316	1265	102.77
11	A'	1179	1133	23.24
12	A'	1020	980	43.65
13	A'	620	596	14.19
14	A'	344	331	8.11
15	A"	3094	2973	25.26
16	A"	1478	1420	6.23
17	A"	1150	1105	0.23
18	A"	1046	1005	1.17
19	A"	626	601	108.74
20	A"	208	200	0.57
21	A"	112	108	0.34

Unscaled Zero Point Vibrational Energy (zpe) 16322.1 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 15685.5 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 PBE1PBE/cc-pVTZ

A	B	C
1.50313	0.14747	0.13778

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.751	0.000
O2	1.396	-1.223	0.000
N3	0.000	0.569	0.000
C4	-1.328	1.121	0.000
H5	-0.633	-1.373	0.000
H6	0.795	1.189	0.000
H7	-2.047	0.302	0.000
H8	-1.513	1.731	0.887
H9	-1.513	1.731	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2081	1.3508	2.4704	1.1081	2.0058	2.5583	3.1907	3.1907
O2	1.2081		2.2723	3.5938	2.0346	2.4857	3.7662	4.2405	4.2405
N3	1.3508	2.2723		1.4376	2.0431	1.0076	2.0648	2.1040	2.1040
C4	2.4704	3.5938	1.4376		2.5892	2.1236	1.0907	1.0929	1.0929
H5	1.1081	2.0346	2.0431	2.5892		2.9328	2.1924	3.3467	3.3467
H6	2.0058	2.4857	1.0076	2.1236	2.9328		2.9775	2.5316	2.5316
H7	2.5583	3.7662	2.0648	1.0907	2.1924	2.9775		1.7655	1.7655
H8	3.1907	4.2405	2.1040	1.0929	3.3467	2.5316	1.7655		1.7750
H9	3.1907	4.2405	2.1040	1.0929	3.3467	2.5316	1.7655	1.7750

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	124.711	C1	N3	H6	115.767
O2	C1	N3	125.155	O2	C1	H5	122.840
N3	C1	H5	112.005	N3	C4	H7	108.736
N3	C4	H8	111.776	N3	C4	H9	111.776
C4	N3	H6	119.522	H7	C4	H8	107.907
H7	C4	H9	107.907	H8	C4	H9	108.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.138
2	O	-0.328
3	N	-0.098
4	C	-0.184
5	H	0.025
6	H	0.150
7	H	0.096
8	H	0.100
9	H	0.100

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

	x	y	z	Total
	-3.027	2.796	0.000	4.120
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.465	4.040	0.000
y	4.040	-24.323	0.000
z	0.000	0.000	-24.681

Traceless
	x	y	z
x	-1.963	4.040	0.000
y	4.040	1.250	0.000
z	0.000	0.000	0.713

Polar
3z²-r²	1.427
x²-y²	-2.142
xy	4.040
xz	0.000
yz	0.000

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

	x	y	z
x	6.123	-1.086	0.000
y	-1.086	6.114	0.000
z	0.000	0.000	3.758

<r²> (average value of r²) Å²

<r²>	88.298
(<r²>)^1/2	9.397

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-209.039629
Energy at 298.15K	-209.045730
HF Energy	-209.039629
Nuclear repulsion energy	119.822110

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 PBE1PBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVTZ

A	B	C
1.50313	0.14747	0.13778

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

Geometric Data calculated at PBE1PBE/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 PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-209.041239
Energy at 298.15K	-209.047332
HF Energy	-209.041239
Nuclear repulsion energy	121.980896

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3533	28.36
2	A	3162	3039	0.48
3	A	3104	2983	25.37
4	A	3046	2927	42.60
5	A	2956	2841	110.44
6	A	1818	1747	342.79
7	A	1566	1505	106.67
8	A	1495	1437	7.33
9	A	1490	1432	24.80
10	A	1435	1379	20.46
11	A	1421	1365	2.43
12	A	1239	1190	68.32
13	A	1160	1115	21.05
14	A	1152	1107	0.66
15	A	1029	989	0.00
16	A	981	943	21.55
17	A	773	743	0.74
18	A	545	524	40.30
19	A	298	287	14.09
20	A	275	264	65.89
21	A	83	80	0.08

Unscaled Zero Point Vibrational Energy (zpe) 16352.3 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 15714.6 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 PBE1PBE/cc-pVTZ

A	B	C
0.67210	0.20623	0.16266

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.860	0.433	0.004
O2	1.366	-0.669	-0.000
N3	-0.468	0.655	-0.020
C4	-1.415	-0.438	0.005
H5	1.452	1.363	0.018
H6	-0.796	1.600	0.057
H7	-2.409	-0.053	-0.214
H8	-1.139	-1.175	-0.749
H9	-1.426	-0.935	0.977

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2127	1.3467	2.4354	1.1028	2.0262	3.3115	2.6737	2.8356
O2	1.2127		2.2621	2.7899	2.0340	3.1345	3.8305	2.6630	2.9695
N3	1.3467	2.2621		1.4457	2.0474	1.0037	2.0743	2.0808	2.1064
C4	2.4354	2.7899	1.4457		3.3856	2.1311	1.0886	1.0894	1.0921
H5	1.1028	2.0340	2.0474	3.3856		2.2604	4.1187	3.7076	3.8054
H6	2.0262	3.1345	1.0037	2.1311	2.2604		2.3255	2.9106	2.7698
H7	3.3115	3.8305	2.0743	1.0886	4.1187	2.3255		1.7770	1.7790
H8	2.6737	2.6630	2.0808	1.0894	3.7076	2.9106	1.7770		1.7660
H9	2.8356	2.9695	2.1064	1.0921	3.8054	2.7698	1.7790	1.7660

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	121.378	C1	N3	H6	118.371
O2	C1	N3	124.131	O2	C1	H5	122.841
N3	C1	H5	113.025	N3	C4	H7	109.055
N3	C4	H8	109.531	N3	C4	H9	111.442
C4	N3	H6	119.850	H7	C4	H8	109.354
H7	C4	H9	109.330	H8	C4	H9	108.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.146
2	O	-0.343
3	N	-0.121
4	C	-0.202
5	H	0.043
6	H	0.150
7	H	0.100
8	H	0.127
9	H	0.100

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

	x	y	z	Total
	-2.911	2.583	-0.000	3.892
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.583	2.573	0.000
y	2.573	-22.164	-0.001
z	0.000	-0.001	-24.707

Traceless
	x	y	z
x	-2.147	2.573	0.000
y	2.573	2.981	-0.001
z	0.000	-0.001	-0.833

Polar
3z²-r²	-1.667
x²-y²	-3.419
xy	2.573
xz	0.000
yz	-0.001

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

	x	y	z
x	6.551	-0.035	0.000
y	-0.035	5.469	0.000
z	0.000	0.000	3.752

<r²> (average value of r²) Å²

<r²>	77.910
(<r²>)^1/2	8.827

	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: PBE1PBE/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)