CCCBDB calculation results Page

using model chemistry: PBEPBE/6-311G*

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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-209.002471
Energy at 298.15K	-209.008475
HF Energy	-209.002471
Nuclear repulsion energy	118.535685

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3477	8.99
2	A'	3053	3021	18.65
3	A'	2957	2926	62.14
4	A'	2824	2795	120.00
5	A'	1766	1748	415.85
6	A'	1500	1484	18.61
7	A'	1446	1431	3.91
8	A'	1425	1411	5.29
9	A'	1352	1338	7.96
10	A'	1270	1257	83.05
11	A'	1136	1124	26.96
12	A'	986	976	46.63
13	A'	597	591	13.63
14	A'	334	330	7.88
15	A"	3009	2978	36.70
16	A"	1453	1438	7.46
17	A"	1115	1103	0.11
18	A"	986	975	1.87
19	A"	625	618	120.21
20	A"	204	202	1.38
21	A"	104	103	0.96

Unscaled Zero Point Vibrational Energy (zpe) 15827.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15662.4 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 PBEPBE/6-311G*

A	B	C
1.48274	0.14393	0.13458

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.764	0.000
O2	1.403	-1.250	0.000
N3	0.000	0.574	0.000
C4	-1.331	1.149	0.000
H5	-0.652	-1.381	0.000
H6	0.809	1.192	0.000
H7	-2.067	0.332	0.000
H8	-1.510	1.766	0.896
H9	-1.510	1.766	-0.896

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2209	1.3676	2.5030	1.1200	2.0262	2.5929	3.2282	3.2282
O2	1.2209		2.3006	3.6370	2.0594	2.5129	3.8135	4.2878	4.2878
N3	1.3676	2.3006		1.4501	2.0608	1.0184	2.0813	2.1226	2.1226
C4	2.5030	3.6370	1.4501		2.6195	2.1408	1.0996	1.1024	1.1024
H5	1.1200	2.0594	2.0608	2.6195		2.9594	2.2218	3.3831	3.3831
H6	2.0262	2.5129	1.0184	2.1408	2.9594		3.0023	2.5518	2.5518
H7	2.5929	3.8135	2.0813	1.0996	2.2218	3.0023		1.7804	1.7804
H8	3.2282	4.2878	2.1226	1.1024	3.3831	2.5518	1.7804		1.7910
H9	3.2282	4.2878	2.1226	1.1024	3.3831	2.5518	1.7804	1.7910

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	125.292	C1	N3	H6	115.466
O2	C1	N3	125.344	O2	C1	H5	123.169
N3	C1	H5	111.487	N3	C4	H7	108.648
N3	C4	H8	111.800	N3	C4	H9	111.800
C4	N3	H6	119.242	H7	C4	H8	107.901
H7	C4	H9	107.901	H8	C4	H9	108.642

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.167
2	O	-0.326
3	N	-0.475
4	C	-0.505
5	H	0.132
6	H	0.328
7	H	0.222
8	H	0.229
9	H	0.229

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

	x	y	z	Total
	-2.793	2.811	0.000	3.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.212	3.781	0.000
y	3.781	-24.422	0.000
z	0.000	0.000	-24.945

Traceless
	x	y	z
x	-1.529	3.781	0.000
y	3.781	1.157	0.000
z	0.000	0.000	0.372

Polar
3z²-r²	0.744
x²-y²	-1.790
xy	3.781
xz	0.000
yz	0.000

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

	x	y	z
x	5.975	-1.100	0.000
y	-1.100	6.084	0.000
z	0.000	0.000	3.339

<r²> (average value of r²) Å²

<r²>	90.012
(<r²>)^1/2	9.487

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-209.002471
Energy at 298.15K	-209.008475
HF Energy	-209.002471
Nuclear repulsion energy	118.535685

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 PBEPBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G*

A	B	C
1.48274	0.14393	0.13458

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-209.004197
Energy at 298.15K	-209.010248
HF Energy	-209.004197
Nuclear repulsion energy	120.757702

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3504	7.95
2	A	3085	3053	2.05
3	A	3021	2990	36.40
4	A	2966	2935	49.83
5	A	2843	2814	153.27
6	A	1754	1735	284.87
7	A	1524	1508	76.63
8	A	1470	1454	8.63
9	A	1456	1441	32.39
10	A	1397	1383	23.00
11	A	1375	1360	2.78
12	A	1190	1178	64.32
13	A	1127	1116	24.28
14	A	1119	1108	0.45
15	A	962	952	0.01
16	A	948	938	18.86
17	A	751	743	0.10
18	A	540	535	49.98
19	A	291	288	12.77
20	A	270	267	70.41
21	A	106	105	0.20

Unscaled Zero Point Vibrational Energy (zpe) 15867.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15701.9 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 PBEPBE/6-311G*

A	B	C
0.65900	0.20209	0.15940

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.438	0.005
O2	1.389	-0.672	-0.001
N3	-0.478	0.660	-0.020
C4	-1.429	-0.445	0.005
H5	1.456	1.385	0.015
H6	-0.815	1.615	0.055
H7	-2.433	-0.063	-0.221
H8	-1.148	-1.190	-0.751
H9	-1.444	-0.945	0.986

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2266	1.3629	2.4594	1.1155	2.0532	3.3447	2.6982	2.8657
O2	1.2266		2.2932	2.8270	2.0579	3.1764	3.8761	2.6955	3.0117
N3	1.3629	2.2932		1.4577	2.0658	1.0155	2.0937	2.0992	2.1259
C4	2.4594	2.8270	1.4577		3.4164	2.1496	1.0975	1.0983	1.1016
H5	1.1155	2.0579	2.0658	3.4164		2.2832	4.1562	3.7415	3.8445
H6	2.0532	3.1764	1.0155	2.1496	2.2832		2.3465	2.9376	2.7955
H7	3.3447	3.8761	2.0937	1.0975	4.1562	2.3465		1.7901	1.7928
H8	2.6982	2.6955	2.0992	1.0983	3.7415	2.9376	1.7901		1.7790
H9	2.8657	3.0117	2.1259	1.1016	3.8445	2.7955	1.7928	1.7790

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	121.331	C1	N3	H6	118.639
O2	C1	N3	124.556	O2	C1	H5	122.894
N3	C1	H5	112.543	N3	C4	H7	109.231
N3	C4	H8	109.623	N3	C4	H9	111.572
C4	N3	H6	119.649	H7	C4	H8	109.221
H7	C4	H9	109.227	H8	C4	H9	107.930

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.160
2	O	-0.329
3	N	-0.484
4	C	-0.520
5	H	0.144
6	H	0.330
7	H	0.225
8	H	0.248
9	H	0.225

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

	x	y	z	Total
	-2.912	2.461	-0.000	3.813
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.556	2.258	0.000
y	2.258	-22.223	-0.001
z	0.000	-0.001	-24.965

Traceless
	x	y	z
x	-1.962	2.258	0.000
y	2.258	3.037	-0.001
z	0.000	-0.001	-1.076

Polar
3z²-r²	-2.152
x²-y²	-3.333
xy	2.258
xz	0.000
yz	-0.001

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

	x	y	z
x	6.460	-0.040	0.000
y	-0.040	5.373	-0.000
z	0.000	-0.000	3.327

<r²> (average value of r²) Å²

<r²>	79.225
(<r²>)^1/2	8.901

	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: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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