CCCBDB calculation results Page

using model chemistry: wB97X-D/aug-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/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.163039
Energy at 298.15K	-209.168976
HF Energy	-209.163039
Nuclear repulsion energy	119.209855

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3490	29.96
2	A'	3150	3015	15.20
3	A'	3047	2917	54.80
4	A'	2976	2848	74.27
5	A'	1812	1734	567.85
6	A'	1528	1463	30.06
7	A'	1479	1416	5.17
8	A'	1458	1396	4.13
9	A'	1382	1323	10.91
10	A'	1315	1259	110.48
11	A'	1181	1131	21.95
12	A'	1022	978	42.79
13	A'	618	592	14.04
14	A'	349	334	8.40
15	A"	3116	2983	23.58
16	A"	1466	1404	7.01
17	A"	1141	1092	0.45
18	A"	1050	1005	2.08
19	A"	622	596	115.86
20	A"	200	192	0.26
21	A"	29	27	0.51

Unscaled Zero Point Vibrational Energy (zpe) 16293.2 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15597.5 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/aug-cc-pVDZ

A	B	C
1.48651	0.14602	0.13643

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.758	0.000
O2	1.402	-1.229	0.000
N3	0.000	0.569	0.000
C4	-1.332	1.133	0.000
H5	-0.633	-1.391	0.000
H6	0.800	1.187	0.000
H7	-2.063	0.315	0.000
H8	-1.506	1.746	0.894
H9	-1.506	1.746	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2159	1.3565	2.4851	1.1116	2.0131	2.5779	3.2042	3.2042
O2	1.2159		2.2799	3.6125	2.0414	2.4896	3.7934	4.2557	4.2557
N3	1.3565	2.2799		1.4462	2.0595	1.0111	2.0786	2.1107	2.1107
C4	2.4851	3.6125	1.4462		2.6183	2.1329	1.0968	1.0985	1.0985
H5	1.1116	2.0414	2.0595	2.6183		2.9494	2.2258	3.3770	3.3770
H6	2.0131	2.4896	1.0111	2.1329	2.9494		2.9932	2.5365	2.5365
H7	2.5779	3.7934	2.0786	1.0968	2.2258	2.9932		1.7772	1.7772
H8	3.2042	4.2557	2.1107	1.0985	3.3770	2.5365	1.7772		1.7881
H9	3.2042	4.2557	2.1107	1.0985	3.3770	2.5365	1.7772	1.7881

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	124.887	C1	N3	H6	115.717
O2	C1	N3	124.737	O2	C1	H5	122.526
N3	C1	H5	112.736	N3	C4	H7	108.871
N3	C4	H8	111.353	N3	C4	H9	111.353
C4	N3	H6	119.396	H7	C4	H8	108.099
H7	C4	H9	108.099	H8	C4	H9	108.957

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.709
2	O	-0.488
3	N	-0.051
4	C	0.774
5	H	-0.265
6	H	-0.175
7	H	-0.210
8	H	-0.147
9	H	-0.147

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

	x	y	z	Total
	-3.279	2.875	0.000	4.361
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.048	4.334	0.000
y	4.334	-24.520	0.000
z	0.000	0.000	-24.919

Traceless
	x	y	z
x	-2.328	4.334	0.000
y	4.334	1.463	0.000
z	0.000	0.000	0.865

Polar
3z²-r²	1.730
x²-y²	-2.528
xy	4.334
xz	0.000
yz	0.000

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

	x	y	z
x	6.688	-1.172	0.000
y	-1.172	6.596	0.000
z	0.000	0.000	4.345

<r²> (average value of r²) Å²

<r²>	89.235
(<r²>)^1/2	9.446

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.163039
Energy at 298.15K	-209.168976
HF Energy	-209.163039
Nuclear repulsion energy	119.209855

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/aug-cc-pVDZ

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

A	B	C
1.48651	0.14602	0.13643

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

Geometric Data calculated at wB97X-D/aug-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/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.164790
Energy at 298.15K
HF Energy	-209.164790
Nuclear repulsion energy	121.549418

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3530	33.92
2	A	3173	3038	12.36
3	A	3135	3001	17.67
4	A	3058	2928	32.82
5	A	2989	2861	97.11
6	A	1800	1723	382.88
7	A	1556	1490	146.63
8	A	1495	1431	3.29
9	A	1463	1401	11.85
10	A	1441	1379	9.77
11	A	1409	1349	5.14
12	A	1251	1198	45.94
13	A	1170	1120	0.22
14	A	1152	1103	2.67
15	A	1035	991	0.14
16	A	987	945	18.55
17	A	774	741	6.07
18	A	492	471	23.64
19	A	275	263	12.70
20	A	257	246	78.47
21	A	28i	27i	2.98

Unscaled Zero Point Vibrational Energy (zpe) 16286.0 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15590.6 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/aug-cc-pVDZ

A	B	C
0.65224	0.20884	0.16308

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.436	0.002
O2	1.373	-0.673	0.000
N3	-0.470	0.656	-0.020
C4	-1.424	-0.439	0.005
H5	1.465	1.367	0.018
H6	-0.796	1.606	0.059
H7	-2.423	-0.044	-0.206
H8	-1.155	-1.177	-0.761
H9	-1.428	-0.942	0.982

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2192	1.3537	2.4506	1.1079	2.0331	3.3294	2.6952	2.8485
O2	1.2192		2.2722	2.8061	2.0421	3.1467	3.8529	2.6874	2.9794
N3	1.3537	2.2722		1.4525	2.0621	1.0077	2.0826	2.0921	2.1149
C4	2.4506	2.8061	1.4525		3.4071	2.1406	1.0952	1.0961	1.0987
H5	1.1079	2.0421	2.0621	3.4071		2.2741	4.1421	3.7340	3.8245
H6	2.0331	3.1467	1.0077	2.1406	2.2741		2.3322	2.9233	2.7829
H7	3.3294	3.8529	2.0826	1.0952	4.1421	2.3322		1.7887	1.7910
H8	2.6952	2.6874	2.0921	1.0961	3.7340	2.9233	1.7887		1.7791
H9	2.8485	2.9794	2.1149	1.0987	3.8245	2.7829	1.7910	1.7791

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	121.640	C1	N3	H6	118.116
O2	C1	N3	123.955	O2	C1	H5	122.621
N3	C1	H5	113.424	N3	C4	H7	108.853
N3	C4	H8	109.551	N3	C4	H9	111.236
C4	N3	H6	119.844	H7	C4	H8	109.427
H7	C4	H9	109.444	H8	C4	H9	108.309

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.628
2	O	-0.478
3	N	-0.043
4	C	0.766
5	H	-0.223
6	H	-0.148
7	H	-0.247
8	H	-0.145
9	H	-0.110

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

	x	y	z	Total
	-3.016	2.743	0.067	4.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.460	2.884	-0.007
y	2.884	-22.656	0.200
z	-0.007	0.200	-25.011

Traceless
	x	y	z
x	-1.626	2.884	-0.007
y	2.884	2.579	0.200
z	-0.007	0.200	-0.953

Polar
3z²-r²	-1.906
x²-y²	-2.804
xy	2.884
xz	-0.007
yz	0.200

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

	x	y	z
x	6.915	-0.149	-0.017
y	-0.149	6.092	-0.018
z	-0.017	-0.018	4.413

<r²> (average value of r²) Å²

<r²>	77.991
(<r²>)^1/2	8.831

	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/aug-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)