CCCBDB calculation results Page

using model chemistry: HF/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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.993297
Energy at 298.15K	-207.999394
HF Energy	-207.993297
Nuclear repulsion energy	120.193781

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3499	41.07
2	A'	3271	2978	28.35
3	A'	3179	2895	73.89
4	A'	3162	2879	49.56
5	A'	1925	1753	698.63
6	A'	1647	1500	28.17
7	A'	1606	1463	4.17
8	A'	1579	1438	5.65
9	A'	1503	1369	8.85
10	A'	1395	1271	190.55
11	A'	1255	1143	43.16
12	A'	1081	985	45.26
13	A'	655	596	17.62
14	A'	373	339	9.94
15	A"	3236	2947	38.24
16	A"	1582	1441	5.86
17	A"	1238	1127	1.42
18	A"	1164	1060	0.00
19	A"	636	579	140.41
20	A"	197	180	0.11
21	A"	55	50	1.20

Unscaled Zero Point Vibrational Energy (zpe) 17290.9 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 15745.1 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 HF/aug-cc-pVDZ

A	B	C
1.51378	0.14804	0.13835

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.289	-0.752	0.000
O2	1.395	-1.210	0.000
N3	0.000	0.563	0.000
C4	-1.334	1.118	0.000
H5	-0.603	-1.393	0.000
H6	0.785	1.179	0.000
H7	-2.059	0.307	0.000
H8	-1.508	1.728	0.886
H9	-1.508	1.728	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1973	1.3469	2.4760	1.0978	1.9940	2.5755	3.1883	3.1883
O2	1.1973		2.2565	3.5871	2.0062	2.4660	3.7724	4.2244	4.2244
N3	1.3469	2.2565		1.4445	2.0467	0.9976	2.0745	2.1012	2.1012
C4	2.4760	3.5871	1.4445		2.6148	2.1196	1.0876	1.0898	1.0898
H5	1.0978	2.0062	2.0467	2.6148		2.9222	2.2380	3.3680	3.3680
H6	1.9940	2.4660	0.9976	2.1196	2.9222		2.9743	2.5185	2.5185
H7	2.5755	3.7724	2.0745	1.0876	2.2380	2.9743		1.7630	1.7630
H8	3.1883	4.2244	2.1012	1.0898	3.3680	2.5185	1.7630		1.7721
H9	3.1883	4.2244	2.1012	1.0898	3.3680	2.5185	1.7630	1.7721

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	124.964	C1	N3	H6	115.728
O2	C1	N3	124.874	O2	C1	H5	121.823
N3	C1	H5	113.302	N3	C4	H7	109.218
N3	C4	H8	111.245	N3	C4	H9	111.245
C4	N3	H6	119.308	H7	C4	H8	108.123
H7	C4	H9	108.123	H8	C4	H9	108.784

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.965
2	O	-0.666
3	N	-0.373
4	C	0.766
5	H	-0.185
6	H	-0.157
7	H	-0.159
8	H	-0.096
9	H	-0.096

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

	x	y	z	Total
	-3.521	2.774	0.000	4.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.503	4.737	0.000
y	4.737	-24.611	0.000
z	0.000	0.000	-24.958

Traceless
	x	y	z
x	-2.718	4.737	0.000
y	4.737	1.620	0.000
z	0.000	0.000	1.098

Polar
3z²-r²	2.197
x²-y²	-2.892
xy	4.737
xz	0.000
yz	0.000

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

	x	y	z
x	6.029	-1.003	0.000
y	-1.003	5.857	0.000
z	0.000	0.000	4.044

<r²> (average value of r²) Å²

<r²>	88.355
(<r²>)^1/2	9.400

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.993297
Energy at 298.15K	-207.999394
HF Energy	-207.993297
Nuclear repulsion energy	120.193781

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 HF/aug-cc-pVDZ

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

A	B	C
1.51378	0.14804	0.13835

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

Geometric Data calculated at HF/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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-207.995258
Energy at 298.15K	-208.001286
HF Energy	-207.995258
Nuclear repulsion energy	122.445406

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3891	3543	46.22
2	A	3287	2994	20.15
3	A	3260	2969	32.22
4	A	3189	2904	34.32
5	A	3171	2888	99.89
6	A	1916	1744	463.87
7	A	1675	1525	206.70
8	A	1608	1464	2.80
9	A	1581	1439	11.87
10	A	1562	1423	12.16
11	A	1526	1390	11.59
12	A	1328	1210	94.62
13	A	1264	1151	5.25
14	A	1240	1129	2.51
15	A	1156	1053	1.31
16	A	1022	931	19.95
17	A	826	753	10.20
18	A	494	450	18.88
19	A	294	267	14.40
20	A	230	209	101.17
21	A	59	54	9.30

Unscaled Zero Point Vibrational Energy (zpe) 17289.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 15743.6 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 HF/aug-cc-pVDZ

A	B	C
0.66781	0.20995	0.16467

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.865	0.421	0.004
O2	1.373	-0.663	-0.000
N3	-0.462	0.649	-0.022
C4	-1.430	-0.430	0.005
H5	1.459	1.343	0.021
H6	-0.774	1.589	0.060
H7	-2.416	-0.019	-0.193
H8	-1.190	-1.164	-0.760
H9	-1.441	-0.933	0.972

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1979	1.3462	2.4474	1.0970	2.0126	3.3157	2.7050	2.8436
O2	1.1979		2.2561	2.8129	2.0081	3.1121	3.8487	2.7201	2.9897
N3	1.3462	2.2561		1.4498	2.0432	0.9939	2.0718	2.0878	2.1092
C4	2.4474	2.8129	1.4498		3.3899	2.1237	1.0871	1.0866	1.0897
H5	1.0970	2.0081	2.0432	3.3899		2.2469	4.1129	3.7298	3.8073
H6	2.0126	3.1121	0.9939	2.1237	2.2469		2.3116	2.9020	2.7632
H7	3.3157	3.8487	2.0718	1.0871	4.1129	2.3116		1.7707	1.7737
H8	2.7050	2.7201	2.0878	1.0866	3.7298	2.9020	1.7707		1.7653
H9	2.8436	2.9897	2.1092	1.0897	3.8073	2.7632	1.7737	1.7653

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	122.123	C1	N3	H6	117.866
O2	C1	N3	124.851	O2	C1	H5	122.036
N3	C1	H5	113.111	N3	C4	H7	108.662
N3	C4	H8	109.976	N3	C4	H9	111.520
C4	N3	H6	119.535	H7	C4	H8	109.098
H7	C4	H9	109.135	H8	C4	H9	108.416

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.882
2	O	-0.656
3	N	-0.381
4	C	0.767
5	H	-0.146
6	H	-0.124
7	H	-0.176
8	H	-0.099
9	H	-0.066

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

	x	y	z	Total
	-2.923	2.984	0.146	4.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.681	3.295	-0.050
y	3.295	-22.708	0.331
z	-0.050	0.331	-25.034

Traceless
	x	y	z
x	-1.810	3.295	-0.050
y	3.295	2.649	0.331
z	-0.050	0.331	-0.840

Polar
3z²-r²	-1.679
x²-y²	-2.973
xy	3.295
xz	-0.050
yz	0.331

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

	x	y	z
x	6.168	-0.127	-0.007
y	-0.127	5.513	-0.014
z	-0.007	-0.014	4.098

<r²> (average value of r²) Å²

<r²>	77.439
(<r²>)^1/2	8.800

	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: HF/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)