CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31+G**

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 wB97X-D/6-31+G**

	hartrees
Energy at 0K	-209.149064
Energy at 298.15K	-209.154989
HF Energy	-209.149064
Nuclear repulsion energy	119.238355

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3492	33.72
2	A'	3161	3011	16.62
3	A'	3062	2916	55.21
4	A'	2994	2851	79.78
5	A'	1830	1742	588.41
6	A'	1544	1470	31.84
7	A'	1500	1429	8.52
8	A'	1486	1416	5.40
9	A'	1400	1334	11.73
10	A'	1324	1261	111.55
11	A'	1186	1129	27.27
12	A'	1030	981	45.31
13	A'	620	590	14.65
14	A'	351	334	8.68
15	A"	3132	2983	23.85
16	A"	1498	1427	8.12
17	A"	1152	1097	0.56
18	A"	1054	1004	1.47
19	A"	622	592	137.78
20	A"	200	190	0.60
21	A"	26	25	0.60

Unscaled Zero Point Vibrational Energy (zpe) 16419.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15635.9 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 wB97X-D/6-31+G**

A	B	C
1.49180	0.14592	0.13636

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.759	0.000
O2	1.402	-1.231	0.000
N3	0.000	0.568	0.000
C4	-1.332	1.135	0.000
H5	-0.630	-1.389	0.000
H6	0.800	1.186	0.000
H7	-2.063	0.323	0.000
H8	-1.504	1.746	0.891
H9	-1.504	1.746	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2172	1.3561	2.4861	1.1067	2.0128	2.5804	3.2012	3.2012
O2	1.2172		2.2804	3.6145	2.0380	2.4901	3.7971	4.2539	4.2539
N3	1.3561	2.2804		1.4470	2.0558	1.0106	2.0777	2.1078	2.1078
C4	2.4861	3.6145	1.4470		2.6188	2.1323	1.0928	1.0942	1.0942
H5	1.1067	2.0380	2.0558	2.6188		2.9450	2.2320	3.3736	3.3736
H6	2.0128	2.4901	1.0106	2.1323	2.9450		2.9904	2.5331	2.5331
H7	2.5804	3.7971	2.0777	1.0928	2.2320	2.9904		1.7695	1.7695
H8	3.2012	4.2539	2.1078	1.0942	3.3736	2.5331	1.7695		1.7820
H9	3.2012	4.2539	2.1078	1.0942	3.3736	2.5331	1.7695	1.7820

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	124.941	C1	N3	H6	115.760
O2	C1	N3	124.713	O2	C1	H5	122.495
N3	C1	H5	112.791	N3	C4	H7	108.983
N3	C4	H8	111.328	N3	C4	H9	111.328
C4	N3	H6	119.299	H7	C4	H8	108.023
H7	C4	H9	108.023	H8	C4	H9	109.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.311
2	O	-0.510
3	N	-0.362
4	C	-0.376
5	H	0.113
6	H	0.330
7	H	0.160
8	H	0.167
9	H	0.167

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

	x	y	z	Total
	-3.397	2.939	0.000	4.492
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.005	4.436	0.000
y	4.436	-24.527	0.000
z	0.000	0.000	-25.038

Traceless
	x	y	z
x	-2.222	4.436	0.000
y	4.436	1.495	0.000
z	0.000	0.000	0.728

Polar
3z²-r²	1.456
x²-y²	-2.478
xy	4.436
xz	0.000
yz	0.000

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

	x	y	z
x	6.109	-1.204	0.000
y	-1.204	6.080	0.000
z	0.000	0.000	3.786

<r²> (average value of r²) Å²

<r²>	89.259
(<r²>)^1/2	9.448

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-209.149064
Energy at 298.15K	-209.154989
HF Energy	-209.149064
Nuclear repulsion energy	119.238355

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 wB97X-D/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31+G**

A	B	C
1.49180	0.14592	0.13636

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-209.150669
Energy at 298.15K	-209.156717
HF Energy	-209.150669
Nuclear repulsion energy	121.615458

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3529	39.54
2	A	3183	3031	12.97
3	A	3151	3000	17.54
4	A	3074	2928	32.41
5	A	3008	2865	106.72
6	A	1819	1733	402.09
7	A	1564	1489	151.72
8	A	1522	1450	13.32
9	A	1495	1424	13.24
10	A	1469	1399	8.49
11	A	1426	1358	6.03
12	A	1258	1198	47.24
13	A	1183	1127	0.30
14	A	1164	1109	1.99
15	A	1039	989	0.04
16	A	989	942	17.35
17	A	778	741	5.64
18	A	492	468	29.95
19	A	277	264	17.37
20	A	265	252	88.22
21	A	104	99	4.56

Unscaled Zero Point Vibrational Energy (zpe) 16483.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15697.3 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 wB97X-D/6-31+G**

A	B	C
0.65131	0.20934	0.16328

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.436	0.002
O2	1.375	-0.671	0.000
N3	-0.472	0.657	-0.020
C4	-1.423	-0.441	0.005
H5	1.460	1.364	0.018
H6	-0.801	1.605	0.058
H7	-2.420	-0.050	-0.204
H8	-1.155	-1.175	-0.758
H9	-1.425	-0.942	0.977

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2198	1.3536	2.4494	1.1031	2.0349	3.3259	2.6927	2.8443
O2	1.2198		2.2742	2.8072	2.0375	3.1495	3.8505	2.6886	2.9778
N3	1.3536	2.2742		1.4527	2.0576	1.0073	2.0806	2.0897	2.1114
C4	2.4494	2.8072	1.4527		3.4017	2.1394	1.0908	1.0917	1.0943
H5	1.1031	2.0375	2.0576	3.4017		2.2741	4.1356	3.7268	3.8163
H6	2.0349	3.1495	1.0073	2.1394	2.2741		2.3301	2.9191	2.7788
H7	3.3259	3.8505	2.0806	1.0908	4.1356	2.3301		1.7809	1.7835
H8	2.6927	2.6886	2.0897	1.0917	3.7268	2.9191	1.7809		1.7717
H9	2.8443	2.9778	2.1114	1.0943	3.8163	2.7788	1.7835	1.7717

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	121.538	C1	N3	H6	118.323
O2	C1	N3	124.112	O2	C1	H5	122.518
N3	C1	H5	113.369	N3	C4	H7	108.937
N3	C4	H8	109.608	N3	C4	H9	111.208
C4	N3	H6	119.746	H7	C4	H8	109.363
H7	C4	H9	109.419	H8	C4	H9	108.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.282
2	O	-0.521
3	N	-0.370
4	C	-0.350
5	H	0.117
6	H	0.321
7	H	0.153
8	H	0.190
9	H	0.178

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

	x	y	z	Total
	-3.100	2.875	0.058	4.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.478	2.991	-0.014
y	2.991	-22.489	0.186
z	-0.014	0.186	-25.121

Traceless
	x	y	z
x	-1.673	2.991	-0.014
y	2.991	2.810	0.186
z	-0.014	0.186	-1.138

Polar
3z²-r²	-2.275
x²-y²	-2.989
xy	2.991
xz	-0.014
yz	0.186

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

	x	y	z
x	6.295	-0.304	-0.020
y	-0.304	5.563	-0.031
z	-0.020	-0.031	3.847

<r²> (average value of r²) Å²

<r²>	77.878
(<r²>)^1/2	8.825

	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: wB97X-D/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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