CCCBDB calculation results Page

using model chemistry: B1B95/CEP-31G

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/CEP-31G

Rotational Constants (cm^-1) from geometry optimized at B1B95/CEP-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-45.652168
Energy at 298.15K	-45.657761
HF Energy	-45.652168
Nuclear repulsion energy	85.347228

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3067	30.49
2	A	3172	3037	8.12
3	A	3121	2988	64.36
4	A	3056	2926	47.29
5	A	3035	2906	58.43
6	A	2286	2189	0.03
7	A	1508	1444	15.73
8	A	1501	1438	8.15
9	A	1482	1419	8.25
10	A	1475	1413	6.89
11	A	1388	1329	7.08
12	A	1289	1234	5.36
13	A	1198	1147	26.14
14	A	1163	1114	10.34
15	A	1142	1094	75.48
16	A	1026	982	5.61
17	A	926	887	36.22
18	A	889	851	17.20
19	A	587	562	2.52
20	A	370	355	3.95
21	A	358	343	1.91
22	A	252	241	14.38
23	A	181	173	4.29
24	A	117	112	11.64

Unscaled Zero Point Vibrational Energy (zpe) 17362.4 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 16624.5 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/CEP-31G

A	B	C
0.38261	0.10845	0.09112

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.603	-0.792	0.137
O2	1.106	0.450	-0.433
C3	-0.079	0.956	0.210
C4	-1.268	0.058	0.037
N5	-2.201	-0.665	-0.098
H6	2.529	-1.023	-0.400
H7	0.881	-1.616	-0.005
H8	1.819	-0.675	1.216
H9	-0.291	1.928	-0.255
H10	0.081	1.106	1.295

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4540	2.4270	2.9956	3.8126	1.0960	1.1045	1.1060	3.3375	2.6943
O2	1.4540		1.4407	2.4519	3.5058	2.0481	2.1221	2.1193	2.0419	2.1139
C3	2.4270	1.4407		1.5001	2.6880	3.3307	2.7545	2.6971	1.0980	1.1065
C4	2.9956	2.4519	1.5001		1.1879	3.9724	2.7250	3.3846	2.1297	2.1213
N5	3.8126	3.5058	2.6880	1.1879		4.7531	3.2268	4.2287	3.2241	3.2066
H6	1.0960	2.0481	3.3307	3.9724	4.7531		1.7958	1.7993	4.0845	3.6609
H7	1.1045	2.1221	2.7545	2.7250	3.2268	1.7958		1.8040	3.7416	3.1213
H8	1.1060	2.1193	2.6971	3.3846	4.2287	1.7993	1.8040		3.6593	2.4900
H9	3.3375	2.0419	1.0980	2.1297	3.2241	4.0845	3.7416	3.6593		1.7932
H10	2.6943	2.1139	1.1065	2.1213	3.2066	3.6609	3.1213	2.4900	1.7932

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.951	O2	C1	H6	106.017
O2	C1	H7	111.351	O2	C1	H8	111.031
O2	C3	C4	112.954	O2	C3	H9	106.307
O2	C3	H10	111.502	C3	C4	N5	179.265
C4	C3	H9	109.136	C4	C3	H10	107.989
H6	C1	H7	109.388	H6	C1	H8	109.596
H7	C1	H8	109.391	H9	C3	H10	108.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.404
2	O	-0.233
3	C	-0.165
4	C	-0.564
5	N	0.414
6	H	0.219
7	H	0.182
8	H	0.160
9	H	0.231
10	H	0.158

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

	x	y	z	Total
	2.388	1.039	1.909	3.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.886	-6.750	1.165
y	-6.750	-27.815	0.859
z	1.165	0.859	-29.674

Traceless
	x	y	z
x	-8.142	-6.750	1.165
y	-6.750	5.465	0.859
z	1.165	0.859	2.677

Polar
3z²-r²	5.354
x²-y²	-9.071
xy	-6.750
xz	1.165
yz	0.859

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

	x	y	z
x	6.672	0.593	0.126
y	0.593	5.264	0.215
z	0.126	0.215	4.109

<r²> (average value of r²) Å²

<r²>	101.982
(<r²>)^1/2	10.099

	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/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)