CCCBDB calculation results Page

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

	hartrees
Energy at 0K	-209.144926
Energy at 298.15K	-209.150863
HF Energy	-209.144926
Nuclear repulsion energy	119.249798

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3470	28.91
2	A'	3151	3002	14.27
3	A'	3040	2896	54.29
4	A'	2945	2806	94.97
5	A'	1862	1774	489.73
6	A'	1532	1459	34.26
7	A'	1483	1413	8.49
8	A'	1462	1392	4.33
9	A'	1389	1323	10.20
10	A'	1316	1254	103.41
11	A'	1187	1130	21.21
12	A'	1023	975	45.64
13	A'	622	593	14.72
14	A'	349	332	8.28
15	A"	3112	2964	27.84
16	A"	1466	1396	6.66
17	A"	1141	1087	0.23
18	A"	1057	1007	0.25
19	A"	620	590	114.28
20	A"	201	191	0.89
21	A"	31	29	0.66

Unscaled Zero Point Vibrational Energy (zpe) 16314.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 15540.8 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/cc-pVDZ

A	B	C
1.48590	0.14618	0.13657

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	-0.760	0.000
O2	1.399	-1.230	0.000
N3	0.000	0.570	0.000
C4	-1.328	1.132	0.000
H5	-0.645	-1.382	0.000
H6	0.803	1.189	0.000
H7	-2.061	0.313	0.000
H8	-1.511	1.748	0.894
H9	-1.511	1.748	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2111	1.3593	2.4850	1.1176	2.0169	2.5784	3.2108	3.2108
O2	1.2111		2.2798	3.6081	2.0499	2.4917	3.7891	4.2591	4.2591
N3	1.3593	2.2798		1.4422	2.0556	1.0140	2.0774	2.1146	2.1146
C4	2.4850	3.6081	1.4422		2.6052	2.1317	1.0994	1.1015	1.1015
H5	1.1176	2.0499	2.0556	2.6052		2.9508	2.2089	3.3689	3.3689
H6	2.0169	2.4917	1.0140	2.1317	2.9508		2.9953	2.5427	2.5427
H7	2.5784	3.7891	2.0774	1.0994	2.2089	2.9953		1.7788	1.7788
H8	3.2108	4.2591	2.1146	1.1015	3.3689	2.5427	1.7788		1.7890
H9	3.2108	4.2591	2.1146	1.1015	3.3689	2.5427	1.7788	1.7890

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	124.972	C1	N3	H6	115.621
O2	C1	N3	124.885	O2	C1	H5	123.303
N3	C1	H5	111.812	N3	C4	H7	108.894
N3	C4	H8	111.765	N3	C4	H9	111.765
C4	N3	H6	119.407	H7	C4	H8	107.838
H7	C4	H9	107.838	H8	C4	H9	108.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.189
2	O	-0.283
3	N	-0.202
4	C	0.018
5	H	0.000
6	H	0.110
7	H	0.055
8	H	0.056
9	H	0.056

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

	x	y	z	Total
	-2.900	2.716	0.000	3.973
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.947	3.860	0.000
y	3.860	-24.012	0.000
z	0.000	0.000	-24.343

Traceless
	x	y	z
x	-1.769	3.860	0.000
y	3.860	1.133	0.000
z	0.000	0.000	0.636

Polar
3z²-r²	1.272
x²-y²	-1.935
xy	3.860
xz	0.000
yz	0.000

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

	x	y	z
x	5.540	-0.971	0.000
y	-0.971	5.567	0.000
z	0.000	0.000	3.114

<r²> (average value of r²) Å²

<r²>	88.737
(<r²>)^1/2	9.420

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-209.144926
Energy at 298.15K	-209.150863
HF Energy	-209.144926
Nuclear repulsion energy	119.249798

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/cc-pVDZ

A	B	C
1.48590	0.14618	0.13657

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

Geometric Data calculated at wB97X-D/cc-pVDZ

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/cc-pVDZ

	hartrees
Energy at 0K	-209.146624
Energy at 298.15K	-209.152678
HF Energy	-209.146624
Nuclear repulsion energy	121.436828

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3502	30.43
2	A	3190	3039	0.27
3	A	3122	2974	28.86
4	A	3049	2905	47.10
5	A	2960	2820	121.43
6	A	1847	1760	350.34
7	A	1572	1498	117.24
8	A	1484	1414	8.06
9	A	1476	1406	23.19
10	A	1439	1370	16.69
11	A	1419	1352	1.79
12	A	1244	1185	72.84
13	A	1166	1111	19.10
14	A	1147	1092	0.43
15	A	1031	983	0.27
16	A	991	944	22.85
17	A	779	742	0.99
18	A	532	507	39.34
19	A	316	301	13.46
20	A	257	245	70.88
21	A	69	66	0.58

Unscaled Zero Point Vibrational Energy (zpe) 16384.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 15607.5 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 wB97X-D/cc-pVDZ

A	B	C
0.66393	0.20508	0.16154

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.434	0.004
O2	1.367	-0.673	-0.000
N3	-0.470	0.659	-0.021
C4	-1.418	-0.440	0.005
H5	1.462	1.373	0.021
H6	-0.802	1.610	0.059
H7	-2.421	-0.053	-0.215
H8	-1.141	-1.184	-0.754
H9	-1.429	-0.940	0.986

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2161	1.3544	2.4446	1.1127	2.0405	3.3293	2.6866	2.8491
O2	1.2161		2.2697	2.7950	2.0486	3.1498	3.8448	2.6685	2.9770
N3	1.3544	2.2697		1.4508	2.0609	1.0105	2.0854	2.0936	2.1191
C4	2.4446	2.7950	1.4508		3.4032	2.1409	1.0974	1.0988	1.1016
H5	1.1127	2.0486	2.0609	3.4032		2.2768	4.1436	3.7304	3.8267
H6	2.0405	3.1498	1.0105	2.1409	2.2768		2.3371	2.9297	2.7851
H7	3.3293	3.8448	2.0854	1.0974	4.1436	2.3371		1.7915	1.7930
H8	2.6866	2.6685	2.0936	1.0988	3.7304	2.9297	1.7915		1.7809
H9	2.8491	2.9770	2.1191	1.1016	3.8267	2.7851	1.7930	1.7809

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	121.211	C1	N3	H6	118.547
O2	C1	N3	123.916	O2	C1	H5	123.142
N3	C1	H5	112.941	N3	C4	H7	109.057
N3	C4	H8	109.621	N3	C4	H9	111.511
C4	N3	H6	119.803	H7	C4	H8	109.314
H7	C4	H9	109.245	H8	C4	H9	108.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.199
2	O	-0.288
3	N	-0.214
4	C	0.010
5	H	0.008
6	H	0.105
7	H	0.052
8	H	0.076
9	H	0.052

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

	x	y	z	Total
	-2.800	2.545	-0.000	3.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.183	2.426	0.000
y	2.426	-21.806	0.000
z	0.000	0.000	-24.349

Traceless
	x	y	z
x	-2.105	2.426	0.000
y	2.426	2.960	0.000
z	0.000	0.000	-0.854

Polar
3z²-r²	-1.709
x²-y²	-3.376
xy	2.426
xz	0.000
yz	0.000

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

	x	y	z
x	5.917	-0.021	0.000
y	-0.021	4.961	0.000
z	0.000	0.000	3.105

<r²> (average value of r²) Å²

<r²>	78.148
(<r²>)^1/2	8.840

	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/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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