CCCBDB calculation results Page

using model chemistry: B1B95/aug-cc-pVDZ

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 B1B95/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-247.185063
Energy at 298.15K	-247.190633
HF Energy	-247.185063
Nuclear repulsion energy	160.353597

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3050	14.40
2	A	3141	3009	2.97
3	A	3099	2968	29.47
4	A	3029	2901	29.24
5	A	3025	2897	37.98
6	A	2379	2279	0.20
7	A	1477	1414	10.78
8	A	1461	1400	11.04
9	A	1447	1386	0.75
10	A	1440	1379	4.94
11	A	1364	1307	13.67
12	A	1298	1243	9.52
13	A	1215	1164	88.44
14	A	1166	1117	61.25
15	A	1158	1109	3.12
16	A	1018	975	10.25
17	A	963	923	28.40
18	A	913	875	14.74
19	A	601	575	1.68
20	A	380	364	2.33
21	A	353	338	2.06
22	A	239	229	11.11
23	A	155	149	2.19
24	A	105	101	9.38

Unscaled Zero Point Vibrational Energy (zpe) 17303.7 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 16575.2 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 B1B95/aug-cc-pVDZ

A	B	C
0.40167	0.11387	0.09586

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.553	-0.774	0.134
O2	1.082	0.436	-0.429
C3	-0.061	0.929	0.205
C4	-1.236	0.056	0.033
N5	-2.153	-0.639	-0.095
H6	2.466	-1.034	-0.405
H7	0.817	-1.582	0.017
H8	1.783	-0.646	1.202
H9	-0.284	1.905	-0.238
H10	0.100	1.069	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4148	2.3470	2.9115	3.7147	1.0917	1.0989	1.1002	3.2688	2.6143
O2	1.4148		1.3966	2.3937	3.4242	2.0192	2.0834	2.0788	2.0145	2.0754
C3	2.3470	1.3966		1.4742	2.6313	3.2574	2.6673	2.6218	1.0945	1.1022
C4	2.9115	2.3937	1.4742		1.1571	3.8840	2.6273	3.3128	2.0971	2.0932
N5	3.7147	3.4242	2.6313	1.1571		4.6456	3.1184	4.1439	3.1593	3.1461
H6	1.0917	2.0192	3.2574	3.8840	4.6456		1.7875	1.7886	4.0279	3.5889
H7	1.0989	2.0834	2.6673	2.6273	3.1184	1.7875		1.7928	3.6656	3.0257
H8	1.1002	2.0788	2.6218	3.3128	4.1439	1.7886	1.7928		3.5848	2.4040
H9	3.2688	2.0145	1.0945	2.0971	3.1593	4.0279	3.6656	3.5848		1.7810
H10	2.6143	2.0754	1.1022	2.0932	3.1461	3.5889	3.0257	2.4040	1.7810

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.195	O2	C1	H6	106.619
O2	C1	H7	111.341	O2	C1	H8	110.871
O2	C3	C4	112.954	O2	C3	H9	107.307
O2	C3	H10	111.771	C3	C4	N5	179.347
C4	C3	H9	108.548	C4	C3	H10	107.793
H6	C1	H7	109.371	H6	C1	H8	109.367
H7	C1	H8	109.219	H9	C3	H10	108.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.930
2	O	-0.559
3	C	0.978
4	C	0.001
5	N	-0.275
6	H	-0.335
7	H	-0.166
8	H	-0.143
9	H	-0.289
10	H	-0.143

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

	x	y	z	Total
	2.616	1.317	1.383	3.239
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.676	-5.564	0.621
y	-5.564	-28.210	0.635
z	0.621	0.635	-29.937

Traceless
	x	y	z
x	-7.603	-5.564	0.621
y	-5.564	5.097	0.635
z	0.621	0.635	2.506

Polar
3z²-r²	5.012
x²-y²	-8.466
xy	-5.564
xz	0.621
yz	0.635

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

	x	y	z
x	8.147	0.381	0.155
y	0.381	6.727	0.151
z	0.155	0.151	5.685

<r²> (average value of r²) Å²

<r²>	122.357
(<r²>)^1/2	11.062

	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: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)