CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-209.254596
Energy at 298.15K	-209.260633
HF Energy	-209.254596
Nuclear repulsion energy	119.148031

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3481	14.12
2	A'	3116	3011	21.93
3	A'	3025	2923	61.23
4	A'	2922	2823	106.32
5	A'	1810	1749	473.44
6	A'	1550	1498	18.64
7	A'	1498	1447	5.12
8	A'	1481	1431	5.91
9	A'	1407	1359	7.78
10	A'	1305	1261	109.93
11	A'	1165	1126	36.42
12	A'	1013	979	46.48
13	A'	612	592	14.64
14	A'	345	333	8.34
15	A"	3073	2969	40.24
16	A"	1504	1454	7.10
17	A"	1156	1117	0.44
18	A"	1036	1001	0.46
19	A"	634	613	132.85
20	A"	197	191	1.13
21	A"	95	91	0.88

Unscaled Zero Point Vibrational Energy (zpe) 16271.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15722.9 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 B3LYPultrafine/6-311G*

A	B	C
1.50046	0.14518	0.13576

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.762	0.000
O2	1.399	-1.238	0.000
N3	0.000	0.569	0.000
C4	-1.332	1.141	0.000
H5	-0.633	-1.384	0.000
H6	0.800	1.186	0.000
H7	-2.065	0.332	0.000
H8	-1.508	1.754	0.889
H9	-1.508	1.754	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2112	1.3609	2.4971	1.1089	2.0145	2.5920	3.2147	3.2147
O2	1.2112		2.2853	3.6218	2.0368	2.4967	3.8028	4.2651	4.2651
N3	1.3609	2.2853		1.4497	2.0526	1.0105	2.0782	2.1136	2.1136
C4	2.4971	3.6218	1.4497		2.6196	2.1331	1.0912	1.0941	1.0941
H5	1.1089	2.0368	2.0526	2.6196		2.9421	2.2347	3.3766	3.3766
H6	2.0145	2.4967	1.0105	2.1331	2.9421		2.9896	2.5377	2.5377
H7	2.5920	3.8028	2.0782	1.0912	2.2347	2.9896		1.7672	1.7672
H8	3.2147	4.2651	2.1136	1.0941	3.3766	2.5377	1.7672		1.7776
H9	3.2147	4.2651	2.1136	1.0941	3.3766	2.5377	1.7672	1.7776

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	125.333	C1	N3	H6	115.516
O2	C1	N3	125.263	O2	C1	H5	122.722
N3	C1	H5	112.015	N3	C4	H7	108.932
N3	C4	H8	111.624	N3	C4	H9	111.624
C4	N3	H6	119.151	H7	C4	H8	107.934
H7	C4	H9	107.934	H8	C4	H9	108.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.204
2	O	-0.357
3	N	-0.502
4	C	-0.472
5	H	0.136
6	H	0.332
7	H	0.215
8	H	0.221
9	H	0.221

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

	x	y	z	Total
	-2.966	2.787	0.000	4.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.434	4.001	0.000
y	4.001	-24.434	0.000
z	0.000	0.000	-24.867

Traceless
	x	y	z
x	-1.784	4.001	0.000
y	4.001	1.216	0.000
z	0.000	0.000	0.567

Polar
3z²-r²	1.134
x²-y²	-2.000
xy	4.001
xz	0.000
yz	0.000

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

	x	y	z
x	5.677	-1.027	0.000
y	-1.027	5.745	0.000
z	0.000	0.000	3.251

<r²> (average value of r²) Å²

<r²>	89.392
(<r²>)^1/2	9.455

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-209.254596
Energy at 298.15K	-209.260633
HF Energy	-209.254596
Nuclear repulsion energy	119.148031

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-311G*

A	B	C
1.50046	0.14518	0.13576

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

Geometric Data calculated at B3LYPultrafine/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 B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-209.256306
Energy at 298.15K	-209.262382
HF Energy	-209.256306
Nuclear repulsion energy	121.315004

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3510	13.53
2	A	3155	3049	2.44
3	A	3081	2977	41.25
4	A	3032	2929	50.12
5	A	2933	2834	142.53
6	A	1799	1738	325.00
7	A	1573	1520	99.10
8	A	1521	1469	8.39
9	A	1508	1457	37.59
10	A	1454	1405	22.24
11	A	1428	1380	4.68
12	A	1221	1180	84.66
13	A	1169	1129	23.61
14	A	1159	1120	0.84
15	A	1016	981	0.33
16	A	959	927	17.87
17	A	774	748	0.59
18	A	542	524	51.59
19	A	299	289	13.16
20	A	273	263	79.16
21	A	87	84	0.12

Unscaled Zero Point Vibrational Energy (zpe) 16305.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15756.3 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/6-311G*

A	B	C
0.66797	0.20298	0.16040

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.432	0.004
O2	1.380	-0.670	-0.000
N3	-0.471	0.658	-0.020
C4	-1.429	-0.440	0.005
H5	1.459	1.365	0.017
H6	-0.799	1.607	0.057
H7	-2.423	-0.051	-0.215
H8	-1.160	-1.180	-0.749
H9	-1.445	-0.938	0.978

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2168	1.3562	2.4550	1.1050	2.0387	3.3320	2.6970	2.8577
O2	1.2168		2.2786	2.8187	2.0365	3.1530	3.8598	2.6974	3.0015
N3	1.3562	2.2786		1.4567	2.0561	1.0074	2.0862	2.0940	2.1190
C4	2.4550	2.8187	1.4567		3.4053	2.1418	1.0900	1.0902	1.0936
H5	1.1050	2.0365	2.0561	3.4053		2.2721	4.1393	3.7318	3.8285
H6	2.0387	3.1530	1.0074	2.1418	2.2721		2.3368	2.9239	2.7822
H7	3.3320	3.8598	2.0862	1.0900	4.1393	2.3368		1.7764	1.7794
H8	2.6970	2.6974	2.0940	1.0902	3.7318	2.9239	1.7764		1.7667
H9	2.8577	3.0015	2.1190	1.0936	3.8285	2.7822	1.7794	1.7667

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	121.521	C1	N3	H6	118.461
O2	C1	N3	124.556	O2	C1	H5	122.524
N3	C1	H5	112.917	N3	C4	H7	109.157
N3	C4	H8	109.770	N3	C4	H9	111.585
C4	N3	H6	119.615	H7	C4	H8	109.136
H7	C4	H9	109.158	H8	C4	H9	107.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.198
2	O	-0.361
3	N	-0.510
4	C	-0.486
5	H	0.147
6	H	0.333
7	H	0.216
8	H	0.245
9	H	0.216

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

	x	y	z	Total
	-2.915	2.584	0.000	3.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.652	2.531	0.000
y	2.531	-22.208	0.000
z	0.000	0.000	-24.892

Traceless
	x	y	z
x	-2.102	2.531	0.000
y	2.531	3.063	0.000
z	0.000	0.000	-0.962

Polar
3z²-r²	-1.924
x²-y²	-3.443
xy	2.531
xz	0.000
yz	0.000

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

	x	y	z
x	6.101	-0.090	0.000
y	-0.090	5.105	0.000
z	0.000	0.000	3.241

<r²> (average value of r²) Å²

<r²>	78.809
(<r²>)^1/2	8.877

	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/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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