CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-247.354816
Energy at 298.15K	-247.360365
HF Energy	-247.354816
Nuclear repulsion energy	157.232061

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3024	15.91
2	A'	2982	2882	55.21
3	A'	2968	2869	24.37
4	A'	2369	2290	0.45
5	A'	1513	1462	6.45
6	A'	1495	1445	6.48
7	A'	1478	1429	0.09
8	A'	1413	1366	34.46
9	A'	1220	1179	32.89
10	A'	1145	1106	156.36
11	A'	984	951	32.56
12	A'	948	916	5.76
13	A'	545	527	1.79
14	A'	375	363	2.04
15	A'	180	174	2.52
16	A"	3028	2926	47.60
17	A"	2991	2891	28.12
18	A"	1490	1440	7.88
19	A"	1262	1220	3.53
20	A"	1179	1140	3.50
21	A"	1032	998	1.67
22	A"	371	359	1.68
23	A"	222	215	4.04
24	A"	86	83	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17201.6 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 16627.0 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 B3LYP/cc-pVTZ

A	B	C
0.99721	0.08213	0.07811

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.129	-0.393	0.000
O2	-0.729	-0.615	0.000
C3	0.000	0.587	0.000
C4	1.433	0.291	0.000
N5	2.565	0.095	0.000
H6	-2.602	-1.371	0.000
H7	-2.446	0.160	0.891
H8	-2.446	0.160	-0.891
H9	-0.228	1.197	-0.885
H10	-0.228	1.197	0.885

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4171	2.3438	3.6269	4.7196	1.0869	1.0960	1.0960	2.6317	2.6317
O2	1.4171		1.4063	2.3444	3.3704	2.0201	2.0842	2.0842	2.0781	2.0781
C3	2.3438	1.4063		1.4635	2.6122	3.2572	2.6385	2.6385	1.0986	1.0986
C4	3.6269	2.3444	1.4635		1.1491	4.3644	3.9827	3.9827	2.0888	2.0888
N5	4.7196	3.3704	2.6122	1.1491		5.3720	5.0909	5.0909	3.1303	3.1303
H6	1.0869	2.0201	3.2572	4.3644	5.3720		1.7787	1.7787	3.6082	3.6082
H7	1.0960	2.0842	2.6385	3.9827	5.0909	1.7787		1.7826	3.0254	2.4490
H8	1.0960	2.0842	2.6385	3.9827	5.0909	1.7787	1.7826		2.4490	3.0254
H9	2.6317	2.0781	1.0986	2.0888	3.1303	3.6082	3.0254	2.4490		1.7704
H10	2.6317	2.0781	1.0986	2.0888	3.1303	3.6082	2.4490	3.0254	1.7704

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.221	O2	C1	H6	106.825
O2	C1	H7	111.422	O2	C1	H8	111.422
O2	C3	C4	109.535	O2	C3	H9	111.525
O2	C3	H10	111.525	C3	C4	N5	178.087
C4	C3	H9	108.390	C4	C3	H10	108.390
H6	C1	H7	109.147	H6	C1	H8	109.147
H7	C1	H8	108.820	H9	C3	H10	107.363

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	O	-0.274
3	C	0.061
4	C	-0.089
5	N	-0.036
6	H	0.121
7	H	0.068
8	H	0.068
9	H	0.086
10	H	0.086

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

	x	y	z	Total
	-4.415	1.631	0.000	4.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.581	0.614	0.000
y	0.614	-29.411	0.000
z	0.000	0.000	-29.417

Traceless
	x	y	z
x	-7.167	0.614	0.000
y	0.614	3.588	0.000
z	0.000	0.000	3.579

Polar
3z²-r²	7.157
x²-y²	-7.170
xy	0.614
xz	0.000
yz	0.000

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

	x	y	z
x	8.874	0.116	0.000
y	0.116	5.449	0.000
z	0.000	0.000	5.120

<r²> (average value of r²) Å²

<r²>	143.096
(<r²>)^1/2	11.962

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-247.356819
Energy at 298.15K	-247.362452
HF Energy	-247.356819
Nuclear repulsion energy	159.898196

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3025	16.73
2	A	3090	2987	4.23
3	A	3050	2948	33.54
4	A	2993	2893	45.02
5	A	2987	2887	26.17
6	A	2352	2274	0.13
7	A	1508	1457	9.51
8	A	1492	1442	6.89
9	A	1482	1433	3.38
10	A	1472	1423	2.77
11	A	1390	1344	14.07
12	A	1311	1267	7.16
13	A	1215	1174	25.92
14	A	1179	1140	4.64
15	A	1141	1103	125.96
16	A	1030	996	7.60
17	A	932	901	32.60
18	A	894	864	17.02
19	A	598	578	1.60
20	A	386	373	2.72
21	A	362	350	1.40
22	A	249	241	10.88
23	A	172	166	2.87
24	A	113	109	8.30

Unscaled Zero Point Vibrational Energy (zpe) 17262.9 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 16686.3 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 B3LYP/cc-pVTZ

A	B	C
0.40652	0.11154	0.09458

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.595	-0.756	0.135
O2	1.070	0.436	-0.437
C3	-0.078	0.920	0.208
C4	-1.255	0.046	0.037
N5	-2.164	-0.645	-0.095
H6	2.496	-0.996	-0.422
H7	0.888	-1.586	0.052
H8	1.850	-0.606	1.190
H9	-0.303	1.893	-0.227
H10	0.087	1.059	1.285

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4220	2.3688	2.9615	3.7675	1.0868	1.0936	1.0954	3.2789	2.6237
O2	1.4220		1.4034	2.4044	3.4274	2.0205	2.0881	2.0834	2.0137	2.0777
C3	2.3688	1.4034		1.4758	2.6257	3.2701	2.6903	2.6478	1.0898	1.0975
C4	2.9615	2.4044	1.4758		1.1499	3.9196	2.6932	3.3757	2.0946	2.0939
N5	3.7675	3.4274	2.6257	1.1499		4.6850	3.1972	4.2154	3.1501	3.1427
H6	1.0868	2.0205	3.2701	3.9196	4.6850		1.7778	1.7798	4.0275	3.5964
H7	1.0936	2.0881	2.6903	2.6932	3.1972	1.7778		1.7836	3.6882	3.0255
H8	1.0954	2.0834	2.6478	3.3757	4.2154	1.7798	1.7836		3.5908	2.4265
H9	3.2789	2.0137	1.0898	2.0946	3.1501	4.0275	3.6882	3.5908		1.7705
H10	2.6237	2.0777	1.0975	2.0939	3.1427	3.5964	3.0255	2.4265	1.7705

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.943	O2	C1	H6	106.527
O2	C1	H7	111.547	O2	C1	H8	111.042
O2	C3	C4	113.228	O2	C3	H9	107.071
O2	C3	H10	111.777	C3	C4	N5	179.388
C4	C3	H9	108.518	C4	C3	H10	108.012
H6	C1	H7	109.243	H6	C1	H8	109.289
H7	C1	H8	109.131	H9	C3	H10	108.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	O	-0.274
3	C	0.036
4	C	-0.124
5	N	-0.035
6	H	0.115
7	H	0.084
8	H	0.065
9	H	0.131
10	H	0.093

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

	x	y	z	Total
	2.630	1.293	1.368	3.234
CHELPG
AIM
ESP	4.438	1.681	0.000	4.745

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.453	-5.557	0.555
y	-5.557	-28.331	0.582
z	0.555	0.582	-29.948

Traceless
	x	y	z
x	-7.314	-5.557	0.555
y	-5.557	4.870	0.582
z	0.555	0.582	2.444

Polar
3z²-r²	4.888
x²-y²	-8.122
xy	-5.557
xz	0.555
yz	0.582

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

	x	y	z
x	7.624	0.352	0.165
y	0.352	6.223	0.185
z	0.165	0.185	5.142

<r²> (average value of r²) Å²

<r²>	123.751
(<r²>)^1/2	11.124

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)