CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-208.993303
Energy at 298.15K	-208.999374
HF Energy	-208.993303
Nuclear repulsion energy	119.324498

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3495	29.82
2	A'	3152	3031	12.54
3	A'	3047	2930	53.95
4	A'	2965	2852	76.60
5	A'	1808	1739	551.46
6	A'	1524	1465	25.59
7	A'	1475	1419	5.61
8	A'	1441	1386	3.69
9	A'	1375	1322	11.64
10	A'	1313	1263	101.50
11	A'	1178	1133	18.67
12	A'	1016	977	41.10
13	A'	616	593	14.49
14	A'	342	328	8.16
15	A"	3116	2996	22.31
16	A"	1455	1399	6.88
17	A"	1139	1095	0.30
18	A"	1035	995	2.36
19	A"	621	597	111.44
20	A"	208	200	0.29
21	A"	103	99	0.46

Unscaled Zero Point Vibrational Energy (zpe) 16281.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15656.7 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 PBE1PBE/aug-cc-pVDZ

A	B	C
1.48876	0.14640	0.13677

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.755	0.000
O2	1.400	-1.230	0.000
N3	0.000	0.570	0.000
C4	-1.329	1.129	0.000
H5	-0.638	-1.384	0.000
H6	0.801	1.188	0.000
H7	-2.056	0.307	0.000
H8	-1.510	1.743	0.893
H9	-1.510	1.743	-0.893

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2163	1.3545	2.4778	1.1129	2.0113	2.5668	3.2006	3.2006
O2	1.2163		2.2807	3.6074	2.0437	2.4911	3.7828	4.2550	4.2550
N3	1.3545	2.2807		1.4417	2.0553	1.0115	2.0728	2.1102	2.1102
C4	2.4778	3.6074	1.4417		2.6060	2.1308	1.0970	1.0992	1.0992
H5	1.1129	2.0437	2.0553	2.6060		2.9467	2.2071	3.3669	3.3669
H6	2.0113	2.4911	1.0115	2.1308	2.9467		2.9896	2.5387	2.5387
H7	2.5668	3.7828	2.0728	1.0970	2.2071	2.9896		1.7773	1.7773
H8	3.2006	4.2550	2.1102	1.0992	3.3669	2.5387	1.7773		1.7870
H9	3.2006	4.2550	2.1102	1.0992	3.3669	2.5387	1.7773	1.7870

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	124.756	C1	N3	H6	115.687
O2	C1	N3	124.948	O2	C1	H5	122.606
N3	C1	H5	112.446	N3	C4	H7	108.705
N3	C4	H8	111.585	N3	C4	H9	111.585
C4	N3	H6	119.557	H7	C4	H8	108.048
H7	C4	H9	108.048	H8	C4	H9	108.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.786
2	O	-0.539
3	N	-0.122
4	C	0.760
5	H	-0.245
6	H	-0.176
7	H	-0.188
8	H	-0.138
9	H	-0.138

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

	x	y	z	Total
	-3.196	2.876	0.000	4.300
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.080	4.285	0.000
y	4.285	-24.630	0.000
z	0.000	0.000	-24.989

Traceless
	x	y	z
x	-2.271	4.285	0.000
y	4.285	1.405	0.000
z	0.000	0.000	0.866

Polar
3z²-r²	1.732
x²-y²	-2.450
xy	4.285
xz	0.000
yz	0.000

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

	x	y	z
x	6.774	-1.206	0.000
y	-1.206	6.668	0.000
z	0.000	0.000	4.330

<r²> (average value of r²) Å²

<r²>	89.097
(<r²>)^1/2	9.439

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-208.993303
Energy at 298.15K	-208.999374
HF Energy	-208.993303
Nuclear repulsion energy	119.324498

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 PBE1PBE/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/aug-cc-pVDZ

A	B	C
1.48876	0.14640	0.13677

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

Geometric Data calculated at PBE1PBE/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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-208.995137
Energy at 298.15K	-209.001192
HF Energy	-208.995137
Nuclear repulsion energy	121.493108

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 PBE1PBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3531	29.07
2	A	3182	3059	0.25
3	A	3126	3006	22.48
4	A	3056	2939	44.53
5	A	2986	2871	99.00
6	A	1797	1728	382.50
7	A	1568	1508	113.58
8	A	1472	1415	7.53
9	A	1471	1414	16.50
10	A	1416	1362	18.90
11	A	1407	1353	3.06
12	A	1241	1194	58.75
13	A	1153	1109	20.69
14	A	1142	1098	0.74
15	A	1021	982	0.17
16	A	985	947	24.41
17	A	767	737	0.87
18	A	551	529	43.06
19	A	296	284	14.38
20	A	281	270	65.11
21	A	62	60	0.08

Unscaled Zero Point Vibrational Energy (zpe) 16324.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15698.1 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.66585	0.20497	0.16157

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.862	0.437	0.003
O2	1.371	-0.672	0.000
N3	-0.471	0.656	-0.020
C4	-1.419	-0.440	0.005
H5	1.460	1.371	0.018
H6	-0.799	1.606	0.057
H7	-2.419	-0.050	-0.213
H8	-1.143	-1.179	-0.756
H9	-1.427	-0.940	0.983

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2198	1.3516	2.4440	1.1090	2.0321	3.3244	2.6849	2.8454
O2	1.2198		2.2711	2.8001	2.0447	3.1466	3.8471	2.6740	2.9779
N3	1.3516	2.2711		1.4489	2.0595	1.0079	2.0807	2.0883	2.1132
C4	2.4440	2.8001	1.4489		3.4010	2.1383	1.0953	1.0964	1.0991
H5	1.1090	2.0447	2.0595	3.4010		2.2712	4.1373	3.7249	3.8218
H6	2.0321	3.1466	1.0079	2.1383	2.2712		2.3321	2.9217	2.7812
H7	3.3244	3.8471	2.0807	1.0953	4.1373	2.3321		1.7890	1.7911
H8	2.6849	2.6740	2.0883	1.0964	3.7249	2.9217	1.7890		1.7786
H9	2.8454	2.9779	2.1132	1.0991	3.8218	2.7812	1.7911	1.7786

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	121.508	C1	N3	H6	118.180
O2	C1	N3	123.983	O2	C1	H5	122.735
N3	C1	H5	113.280	N3	C4	H7	108.940
N3	C4	H8	109.478	N3	C4	H9	111.329
C4	N3	H6	119.923	H7	C4	H8	109.427
H7	C4	H9	109.424	H8	C4	H9	108.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.754
2	O	-0.524
3	N	-0.155
4	C	0.750
5	H	-0.224
6	H	-0.129
7	H	-0.138
8	H	-0.195
9	H	-0.138

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

	x	y	z	Total
	-2.999	2.635	0.000	3.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.971	2.777	-0.000
y	2.777	-22.578	0.000
z	-0.000	0.000	-25.061

Traceless
	x	y	z
x	-2.152	2.777	-0.000
y	2.777	2.938	0.000
z	-0.000	0.000	-0.786

Polar
3z²-r²	-1.573
x²-y²	-3.393
xy	2.777
xz	-0.000
yz	0.000

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

	x	y	z
x	7.197	-0.094	-0.000
y	-0.094	6.049	0.000
z	-0.000	0.000	4.379

<r²> (average value of r²) Å²

<r²>	78.590
(<r²>)^1/2	8.865

	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: PBE1PBE/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)