CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-31G**

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 B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-209.207715
Energy at 298.15K	-209.213760
HF Energy	-209.207715
Nuclear repulsion energy	118.958929

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3475	22.15
2	A'	3130	3007	16.70
3	A'	3033	2914	54.95
4	A'	2939	2824	91.72
5	A'	1825	1754	429.37
6	A'	1544	1484	15.69
7	A'	1492	1433	9.52
8	A'	1478	1420	9.91
9	A'	1407	1352	13.34
10	A'	1303	1252	96.31
11	A'	1167	1121	34.17
12	A'	1014	974	42.14
13	A'	612	588	15.22
14	A'	344	330	8.08
15	A"	3088	2967	33.74
16	A"	1496	1437	5.31
17	A"	1154	1108	0.33
18	A"	1040	1000	0.10
19	A"	618	594	127.70
20	A"	203	195	1.17
21	A"	102	98	0.93

Unscaled Zero Point Vibrational Energy (zpe) 16303.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15664.0 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 B3LYPultrafine/6-31G**

A	B	C
1.49337	0.14493	0.13550

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.763	0.000
O2	1.402	-1.239	0.000
N3	0.000	0.570	0.000
C4	-1.332	1.142	0.000
H5	-0.640	-1.381	0.000
H6	0.805	1.183	0.000
H7	-2.063	0.330	0.000
H8	-1.508	1.757	0.890
H9	-1.508	1.757	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2181	1.3616	2.4960	1.1097	2.0147	2.5866	3.2163	3.2163
O2	1.2181		2.2887	3.6257	2.0471	2.4947	3.8043	4.2712	4.2712
N3	1.3616	2.2887		1.4495	2.0533	1.0118	2.0772	2.1160	2.1160
C4	2.4960	3.6257	1.4495		2.6168	2.1368	1.0933	1.0960	1.0960
H5	1.1097	2.0471	2.0533	2.6168		2.9432	2.2260	3.3760	3.3760
H6	2.0147	2.4947	1.0118	2.1368	2.9432		2.9922	2.5441	2.5441
H7	2.5866	3.8043	2.0772	1.0933	2.2260	2.9922		1.7712	1.7712
H8	3.2163	4.2712	2.1160	1.0960	3.3760	2.5441	1.7712		1.7796
H9	3.2163	4.2712	2.1160	1.0960	3.3760	2.5441	1.7712	1.7796

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	125.190	C1	N3	H6	115.385
O2	C1	N3	124.956	O2	C1	H5	123.073
N3	C1	H5	111.971	N3	C4	H7	108.741
N3	C4	H8	111.706	N3	C4	H9	111.706
C4	N3	H6	119.424	H7	C4	H8	108.001
H7	C4	H9	108.001	H8	C4	H9	108.553

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.411
2	O	-0.471
3	N	-0.471
4	C	-0.176
5	H	0.058
6	H	0.267
7	H	0.130
8	H	0.126
9	H	0.126

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

	x	y	z	Total
	-2.904	2.759	0.000	4.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.990	3.882	0.000
y	3.882	-24.128	0.000
z	0.000	0.000	-24.455

Traceless
	x	y	z
x	-1.698	3.882	0.000
y	3.882	1.094	0.000
z	0.000	0.000	0.604

Polar
3z²-r²	1.209
x²-y²	-1.861
xy	3.882
xz	0.000
yz	0.000

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

	x	y	z
x	5.496	-1.064	0.000
y	-1.064	5.614	0.000
z	0.000	0.000	3.002

<r²> (average value of r²) Å²

<r²>	89.286
(<r²>)^1/2	9.449

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-209.207715
Energy at 298.15K	-209.213760
HF Energy	-209.207715
Nuclear repulsion energy	118.958929

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 B3LYPultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G**

A	B	C
1.49337	0.14493	0.13550

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-209.209263
Energy at 298.15K	-209.215311
HF Energy	-209.209263
Nuclear repulsion energy	121.162520

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3500	20.46
2	A	3168	3044	1.12
3	A	3097	2975	34.15
4	A	3041	2922	45.88
5	A	2954	2839	120.04
6	A	1814	1743	299.45
7	A	1564	1502	81.36
8	A	1515	1455	6.94
9	A	1504	1445	46.66
10	A	1449	1392	19.30
11	A	1434	1378	3.12
12	A	1224	1176	82.18
13	A	1163	1118	21.98
14	A	1158	1113	0.66
15	A	1022	982	0.85
16	A	966	929	16.28
17	A	772	742	0.40
18	A	535	514	46.17
19	A	301	289	13.70
20	A	266	256	76.54
21	A	80	77	0.07

Unscaled Zero Point Vibrational Energy (zpe) 16334.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15694.0 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 B3LYPultrafine/6-31G**

A	B	C
0.66231	0.20348	0.16039

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.436	0.004
O2	1.379	-0.673	-0.000
N3	-0.473	0.660	-0.020
C4	-1.426	-0.442	0.005
H5	1.456	1.372	0.018
H6	-0.805	1.609	0.058
H7	-2.423	-0.058	-0.215
H8	-1.150	-1.182	-0.750
H9	-1.439	-0.942	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2221	1.3576	2.4540	1.1065	2.0417	3.3334	2.6929	2.8576
O2	1.2221		2.2814	2.8138	2.0465	3.1588	3.8576	2.6865	2.9956
N3	1.3576	2.2814		1.4564	2.0569	1.0088	2.0873	2.0933	2.1209
C4	2.4540	2.8138	1.4564		3.4052	2.1436	1.0914	1.0923	1.0955
H5	1.1065	2.0465	2.0569	3.4052		2.2735	4.1413	3.7290	3.8294
H6	2.0417	3.1588	1.0088	2.1436	2.2735		2.3396	2.9259	2.7859
H7	3.3334	3.8576	2.0873	1.0914	4.1413	2.3396		1.7806	1.7821
H8	2.6929	2.6865	2.0933	1.0923	3.7290	2.9259	1.7806		1.7698
H9	2.8576	2.9956	2.1209	1.0955	3.8294	2.7859	1.7821	1.7698

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	121.359	C1	N3	H6	118.524
O2	C1	N3	124.269	O2	C1	H5	122.940
N3	C1	H5	112.788	N3	C4	H7	109.175
N3	C4	H8	109.604	N3	C4	H9	111.639
C4	N3	H6	119.709	H7	C4	H8	109.251
H7	C4	H9	109.148	H8	C4	H9	107.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.407
2	O	-0.469
3	N	-0.482
4	C	-0.181
5	H	0.063
6	H	0.259
7	H	0.120
8	H	0.163
9	H	0.120

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

	x	y	z	Total
	-2.853	2.502	-0.000	3.795
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.276	2.437	0.000
y	2.437	-21.875	0.000
z	0.000	0.000	-24.475

Traceless
	x	y	z
x	-2.101	2.437	0.000
y	2.437	3.000	0.000
z	0.000	0.000	-0.899

Polar
3z²-r²	-1.798
x²-y²	-3.400
xy	2.437
xz	0.000
yz	0.000

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

	x	y	z
x	5.992	-0.100	-0.000
y	-0.100	4.909	-0.000
z	-0.000	-0.000	2.988

<r²> (average value of r²) Å²

<r²>	78.579
(<r²>)^1/2	8.864

	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: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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