CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-31+G**

	hartrees
Energy at 0K	-208.970673
Energy at 298.15K	-208.976660
HF Energy	-208.970673
Nuclear repulsion energy	118.219316

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3485	21.52
2	A'	3068	3033	12.60
3	A'	2969	2935	57.60
4	A'	2870	2837	93.52
5	A'	1739	1719	491.50
6	A'	1485	1468	19.21
7	A'	1433	1416	4.67
8	A'	1416	1400	6.24
9	A'	1343	1327	12.67
10	A'	1268	1254	83.00
11	A'	1130	1118	24.55
12	A'	984	973	42.88
13	A'	593	586	12.96
14	A'	331	327	7.26
15	A"	3030	2995	22.60
16	A"	1439	1422	7.85
17	A"	1109	1096	0.13
18	A"	978	967	4.59
19	A"	602	595	115.68
20	A"	204	202	0.75
21	A"	110	108	0.65

Unscaled Zero Point Vibrational Energy (zpe) 15812.0 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15631.8 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 PBEPBE/6-31+G**

A	B	C
1.47124	0.14341	0.13405

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	-0.764	0.000
O2	1.410	-1.250	0.000
N3	0.000	0.574	0.000
C4	-1.335	1.149	0.000
H5	-0.650	-1.388	0.000
H6	0.811	1.194	0.000
H7	-2.071	0.330	0.000
H8	-1.512	1.767	0.897
H9	-1.512	1.767	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2316	1.3673	2.5029	1.1182	2.0294	2.5915	3.2275	3.2275
O2	1.2316		2.3056	3.6458	2.0647	2.5160	3.8228	4.2946	4.2946
N3	1.3673	2.3056		1.4539	2.0672	1.0204	2.0857	2.1244	2.1244
C4	2.5029	3.6458	1.4539		2.6279	2.1469	1.1014	1.1037	1.1037
H5	1.1182	2.0647	2.0672	2.6279		2.9665	2.2291	3.3912	3.3912
H6	2.0294	2.5160	1.0204	2.1469	2.9665		3.0090	2.5552	2.5552
H7	2.5915	3.8228	2.0857	1.1014	2.2291	3.0090		1.7845	1.7845
H8	3.2275	4.2946	2.1244	1.1037	3.3912	2.5552	1.7845		1.7949
H9	3.2275	4.2946	2.1244	1.1037	3.3912	2.5552	1.7845	1.7949

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	125.016	C1	N3	H6	115.640
O2	C1	N3	124.948	O2	C1	H5	122.895
N3	C1	H5	112.157	N3	C4	H7	108.636
N3	C4	H8	111.595	N3	C4	H9	111.595
C4	N3	H6	119.343	H7	C4	H8	108.044
H7	C4	H9	108.044	H8	C4	H9	108.800

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.202
2	O	-0.458
3	N	-0.270
4	C	-0.425
5	H	0.112
6	H	0.315
7	H	0.170
8	H	0.177
9	H	0.177

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

	x	y	z	Total
	-3.188	2.978	0.000	4.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.119	4.187	0.000
y	4.187	-24.894	0.000
z	0.000	0.000	-25.387

Traceless
	x	y	z
x	-1.979	4.187	0.000
y	4.187	1.359	0.000
z	0.000	0.000	0.620

Polar
3z²-r²	1.240
x²-y²	-2.225
xy	4.187
xz	0.000
yz	0.000

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

	x	y	z
x	6.662	-1.366	0.000
y	-1.366	6.680	0.000
z	0.000	0.000	3.989

<r²> (average value of r²) Å²

<r²>	90.674
(<r²>)^1/2	9.522

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-208.970673
Energy at 298.15K	-208.976660
HF Energy	-208.970673
Nuclear repulsion energy	118.219316

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 PBEPBE/6-31+G**

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

A	B	C
1.47124	0.14341	0.13405

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

Geometric Data calculated at PBEPBE/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 PBEPBE/6-31+G**

	hartrees
Energy at 0K	-208.972162
Energy at 298.15K	-208.978130
HF Energy	-208.972162
Nuclear repulsion energy	120.367470

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3511	17.70
2	A	3096	3061	0.47
3	A	3041	3007	23.27
4	A	2978	2944	46.03
5	A	2888	2855	119.36
6	A	1731	1712	344.22
7	A	1509	1492	82.46
8	A	1454	1438	9.82
9	A	1442	1426	28.68
10	A	1390	1374	19.54
11	A	1369	1354	4.91
12	A	1190	1177	55.42
13	A	1118	1105	24.64
14	A	1112	1099	0.46
15	A	962	951	0.79
16	A	944	933	20.15
17	A	742	733	0.18
18	A	540	533	50.94
19	A	285	282	13.17
20	A	275	272	66.79
21	A	66	65	0.03

Unscaled Zero Point Vibrational Energy (zpe) 15841.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15661.2 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 PBEPBE/6-31+G**

A	B	C
0.65522	0.20071	0.15834

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.442	0.004
O2	1.396	-0.674	-0.000
N3	-0.480	0.658	-0.019
C4	-1.436	-0.446	0.004
H5	1.458	1.388	0.015
H6	-0.815	1.616	0.056
H7	-2.440	-0.057	-0.214
H8	-1.160	-1.189	-0.759
H9	-1.445	-0.950	0.986

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2344	1.3654	2.4690	1.1153	2.0529	3.3532	2.7120	2.8725
O2	1.2344		2.3006	2.8406	2.0637	3.1835	3.8913	2.7149	3.0191
N3	1.3654	2.3006		1.4605	2.0709	1.0174	2.0962	2.1030	2.1277
C4	2.4690	2.8406	1.4605		3.4259	2.1535	1.0991	1.1005	1.1033
H5	1.1153	2.0637	2.0709	3.4259		2.2845	4.1639	3.7543	3.8518
H6	2.0529	3.1835	1.0174	2.1535	2.2845		2.3480	2.9412	2.8010
H7	3.3532	3.8913	2.0962	1.0991	4.1639	2.3480		1.7941	1.7965
H8	2.7120	2.7149	2.1030	1.1005	3.7543	2.9412	1.7941		1.7833
H9	2.8725	3.0191	2.1277	1.1033	3.8518	2.8010	1.7965	1.7833

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	121.750	C1	N3	H6	118.248
O2	C1	N3	124.400	O2	C1	H5	122.796
N3	C1	H5	112.800	N3	C4	H7	109.147
N3	C4	H8	109.605	N3	C4	H9	111.413
C4	N3	H6	119.637	H7	C4	H8	109.306
H7	C4	H9	109.307	H8	C4	H9	108.033

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.198
2	O	-0.473
3	N	-0.268
4	C	-0.428
5	H	0.114
6	H	0.302
7	H	0.172
8	H	0.212
9	H	0.172

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

	x	y	z	Total
	-3.129	2.591	0.000	4.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.201	2.714	-0.000
y	2.714	-22.753	0.000
z	-0.000	0.000	-25.474

Traceless
	x	y	z
x	-2.087	2.714	-0.000
y	2.714	3.084	0.000
z	-0.000	0.000	-0.997

Polar
3z²-r²	-1.994
x²-y²	-3.448
xy	2.714
xz	-0.000
yz	0.000

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

	x	y	z
x	7.206	-0.233	0.000
y	-0.233	5.929	0.000
z	0.000	0.000	4.059

<r²> (average value of r²) Å²

<r²>	79.985
(<r²>)^1/2	8.943

	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: PBEPBE/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)