CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-247.082558
Energy at 298.15K	-247.088233
HF Energy	-247.082558
Nuclear repulsion energy	160.773790

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3031	14.87
2	A	3111	2990	3.30
3	A	3070	2951	31.09
4	A	3007	2890	40.80
5	A	3003	2887	25.35
6	A	2377	2285	0.26
7	A	1503	1444	10.28
8	A	1486	1428	8.28
9	A	1477	1420	3.11
10	A	1464	1407	5.23
11	A	1387	1333	12.93
12	A	1313	1262	8.81
13	A	1224	1177	64.26
14	A	1183	1137	18.81
15	A	1173	1127	72.43
16	A	1031	991	7.91
17	A	965	927	29.42
18	A	911	876	15.60
19	A	608	585	1.71
20	A	388	373	2.62
21	A	367	352	1.48
22	A	252	243	10.43
23	A	174	168	3.13
24	A	116	111	8.33

Unscaled Zero Point Vibrational Energy (zpe) 17371.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 16696.0 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 HSEh1PBE/cc-pVTZ

A	B	C
0.40612	0.11391	0.09618

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.574	-0.753	0.136
O2	1.063	0.427	-0.441
C3	-0.062	0.918	0.207
C4	-1.247	0.053	0.041
N5	-2.153	-0.639	-0.096
H6	2.470	-1.013	-0.424
H7	0.857	-1.579	0.068
H8	1.840	-0.598	1.188
H9	-0.292	1.894	-0.221
H10	0.101	1.045	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4089	2.3395	2.9357	3.7361	1.0877	1.0954	1.0967	3.2583	2.5937
O2	1.4089		1.3880	2.3895	3.4056	2.0131	2.0792	2.0756	2.0094	2.0710
C3	2.3395	1.3880		1.4763	2.6241	3.2461	2.6639	2.6231	1.0906	1.0984
C4	2.9357	2.3895	1.4763		1.1480	3.8947	2.6631	3.3577	2.0903	2.0857
N5	3.7361	3.4056	2.6241	1.1480		4.6495	3.1580	4.1952	3.1452	3.1344
H6	1.0877	2.0131	3.2461	3.8947	4.6495		1.7781	1.7797	4.0151	3.5739
H7	1.0954	2.0792	2.6639	2.6631	3.1580	1.7781		1.7838	3.6693	2.9899
H8	1.0967	2.0756	2.6231	3.3577	4.1952	1.7797	1.7838		3.5702	2.3953
H9	3.2583	2.0094	1.0906	2.0903	3.1452	4.0151	3.6693	3.5702		1.7736
H10	2.5937	2.0710	1.0984	2.0857	3.1344	3.5739	2.9899	2.3953	1.7736

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.531	O2	C1	H6	106.769
O2	C1	H7	111.637	O2	C1	H8	111.254
O2	C3	C4	113.035	O2	C3	H9	107.724
O2	C3	H10	112.279	C3	C4	N5	178.688
C4	C3	H9	108.105	C4	C3	H10	107.295
H6	C1	H7	109.069	H6	C1	H8	109.120
H7	C1	H8	108.927	H9	C3	H10	108.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.099
2	O	-0.249
3	C	0.036
4	C	-0.121
5	N	-0.049
6	H	0.115
7	H	0.082
8	H	0.064
9	H	0.129
10	H	0.092

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

	x	y	z	Total
	2.615	1.306	1.340	3.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.247	-5.445	0.540
y	-5.445	-28.037	0.577
z	0.540	0.577	-29.731

Traceless
	x	y	z
x	-7.363	-5.445	0.540
y	-5.445	4.953	0.577
z	0.540	0.577	2.411

Polar
3z²-r²	4.821
x²-y²	-8.211
xy	-5.445
xz	0.540
yz	0.577

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

	x	y	z
x	7.534	0.359	0.169
y	0.359	6.189	0.188
z	0.169	0.188	5.109

<r²> (average value of r²) Å²

<r²>	121.908
(<r²>)^1/2	11.041

	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 CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)