CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G**

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 PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-208.957360
Energy at 298.15K	-208.963364
HF Energy	-208.957360
Nuclear repulsion energy	118.344964

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 PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3485	16.34
2	A'	3067	3025	13.39
3	A'	2966	2926	55.57
4	A'	2841	2802	102.79
5	A'	1780	1756	373.68
6	A'	1494	1474	15.72
7	A'	1439	1420	8.50
8	A'	1422	1403	6.94
9	A'	1354	1335	13.98
10	A'	1264	1247	71.52
11	A'	1137	1122	25.67
12	A'	987	973	43.39
13	A'	596	588	13.96
14	A'	331	327	7.68
15	A"	3025	2984	29.81
16	A"	1444	1425	5.86
17	A"	1113	1097	0.03
18	A"	991	978	1.09
19	A"	608	599	115.75
20	A"	209	207	1.50
21	A"	111	109	1.06

Unscaled Zero Point Vibrational Energy (zpe) 15856.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15639.3 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 PBEPBEultrafine/6-31G**

A	B	C
1.47510	0.14368	0.13430

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	-0.766	0.000
O2	1.407	-1.250	0.000
N3	0.000	0.575	0.000
C4	-1.332	1.149	0.000
H5	-0.660	-1.378	0.000
H6	0.812	1.190	0.000
H7	-2.066	0.328	0.000
H8	-1.514	1.768	0.896
H9	-1.514	1.768	-0.896

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2271	1.3693	2.5023	1.1209	2.0274	2.5879	3.2309	3.2309
O2	1.2271		2.3042	3.6408	2.0703	2.5120	3.8146	4.2946	4.2946
N3	1.3693	2.3042		1.4501	2.0611	1.0193	2.0806	2.1257	2.1257
C4	2.5023	3.6408	1.4501		2.6149	2.1443	1.1015	1.1042	1.1042
H5	1.1209	2.0703	2.0611	2.6149		2.9602	2.2111	3.3809	3.3809
H6	2.0274	2.5120	1.0193	2.1443	2.9602		3.0047	2.5589	2.5589
H7	2.5879	3.8146	2.0806	1.1015	2.2111	3.0047		1.7835	1.7835
H8	3.2309	4.2946	2.1257	1.1042	3.3809	2.5589	1.7835		1.7920
H9	3.2309	4.2946	2.1257	1.1042	3.3809	2.5589	1.7835	1.7920

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	125.103	C1	N3	H6	115.385
O2	C1	N3	125.026	O2	C1	H5	123.636
N3	C1	H5	111.338	N3	C4	H7	108.484
N3	C4	H8	111.942	N3	C4	H9	111.942
C4	N3	H6	119.512	H7	C4	H8	107.919
H7	C4	H9	107.919	H8	C4	H9	108.479

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.354
2	O	-0.436
3	N	-0.439
4	C	-0.238
5	H	0.064
6	H	0.268
7	H	0.145
8	H	0.141
9	H	0.141

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

	x	y	z	Total
	-2.727	2.776	0.000	3.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.729	3.661	0.000
y	3.661	-24.087	0.000
z	0.000	0.000	-24.524

Traceless
	x	y	z
x	-1.424	3.661	0.000
y	3.661	1.040	0.000
z	0.000	0.000	0.384

Polar
3z²-r²	0.768
x²-y²	-1.642
xy	3.661
xz	0.000
yz	0.000

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

	x	y	z
x	5.752	-1.152	0.000
y	-1.152	5.911	0.000
z	0.000	0.000	3.070

<r²> (average value of r²) Å²

<r²>	89.901
(<r²>)^1/2	9.482

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-208.957360
Energy at 298.15K	-208.963364
HF Energy	-208.957360
Nuclear repulsion energy	118.344964

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 PBEPBEultrafine/6-31G**

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

A	B	C
1.47510	0.14368	0.13430

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-208.958950
Energy at 298.15K	-208.964978
HF Energy	-208.958950
Nuclear repulsion energy	120.618163

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 PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3508	14.08
2	A	3098	3055	0.81
3	A	3038	2996	28.87
4	A	2976	2935	45.53
5	A	2868	2828	127.11
6	A	1766	1742	258.71
7	A	1513	1492	62.43
8	A	1464	1444	7.42
9	A	1451	1431	39.59
10	A	1391	1372	20.46
11	A	1381	1362	1.40
12	A	1190	1174	62.70
13	A	1121	1106	22.92
14	A	1117	1102	0.30
15	A	969	956	0.03
16	A	955	942	17.65
17	A	749	739	0.02
18	A	530	523	44.05
19	A	292	288	13.39
20	A	263	260	69.39
21	A	105	103	0.18

Unscaled Zero Point Vibrational Energy (zpe) 15895.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15678.0 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 PBEPBEultrafine/6-31G**

A	B	C
0.65276	0.20278	0.15947

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.442	0.005
O2	1.387	-0.675	-0.001
N3	-0.480	0.662	-0.020
C4	-1.427	-0.447	0.005
H5	1.453	1.392	0.016
H6	-0.820	1.617	0.055
H7	-2.433	-0.069	-0.221
H8	-1.139	-1.192	-0.752
H9	-1.440	-0.949	0.987

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2318	1.3647	2.4594	1.1168	2.0563	3.3471	2.6952	2.8665
O2	1.2318		2.2962	2.8231	2.0678	3.1821	3.8746	2.6858	3.0069
N3	1.3647	2.2962		1.4579	2.0667	1.0166	2.0954	2.0989	2.1282
C4	2.4594	2.8231	1.4579		3.4167	2.1514	1.0988	1.1003	1.1034
H5	1.1168	2.0678	2.0667	3.4167		2.2846	4.1588	3.7395	3.8459
H6	2.0563	3.1821	1.0166	2.1514	2.2846		2.3497	2.9395	2.7992
H7	3.3471	3.8746	2.0954	1.0988	4.1588	2.3497		1.7939	1.7950
H8	2.6952	2.6858	2.0989	1.1003	3.7395	2.9395	1.7939		1.7816
H9	2.8665	3.0069	2.1282	1.1034	3.8459	2.7992	1.7950	1.7816

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	121.191	C1	N3	H6	118.703
O2	C1	N3	124.265	O2	C1	H5	123.326
N3	C1	H5	112.403	N3	C4	H7	109.280
N3	C4	H8	109.470	N3	C4	H9	111.635
C4	N3	H6	119.718	H7	C4	H8	109.321
H7	C4	H9	109.200	H8	C4	H9	107.899

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.349
2	O	-0.433
3	N	-0.451
4	C	-0.242
5	H	0.070
6	H	0.261
7	H	0.136
8	H	0.174
9	H	0.136

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

	x	y	z	Total
	-2.843	2.378	0.000	3.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.149	2.167	-0.000
y	2.167	-21.853	0.000
z	-0.000	0.000	-24.536

Traceless
	x	y	z
x	-1.954	2.167	-0.000
y	2.167	2.989	0.000
z	-0.000	0.000	-1.035

Polar
3z²-r²	-2.070
x²-y²	-3.295
xy	2.167
xz	-0.000
yz	0.000

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

	x	y	z
x	6.318	-0.048	0.000
y	-0.048	5.118	0.000
z	0.000	0.000	3.053

<r²> (average value of r²) Å²

<r²>	78.946
(<r²>)^1/2	8.885

	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: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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