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 B2PLYP/TZVP

	hartrees
Energy at 0K	-247.114007
Energy at 298.15K	-247.119546
HF Energy	-246.850216
Nuclear repulsion energy	157.116162

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 B2PLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3031	15.80
2	A'	3019	2881	57.38
3	A'	3010	2872	22.11
4	A'	2312	2207	1.10
5	A'	1535	1465	4.50
6	A'	1514	1445	7.39
7	A'	1497	1429	0.66
8	A'	1434	1368	37.53
9	A'	1237	1181	32.62
10	A'	1153	1101	149.13
11	A'	991	946	35.75
12	A'	956	912	7.42
13	A'	542	518	1.31
14	A'	378	360	1.56
15	A'	179	171	2.22
16	A"	3075	2934	46.24
17	A"	3042	2903	28.01
18	A"	1502	1434	8.60
19	A"	1272	1214	2.89
20	A"	1192	1137	3.53
21	A"	1041	993	2.39
22	A"	358	342	1.28
23	A"	227	216	4.66
24	A"	82	78	0.08

Unscaled Zero Point Vibrational Energy (zpe) 17360.1 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 16568.5 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 B2PLYP/TZVP

A	B	C
0.99137	0.08219	0.07814

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.130	-0.371	0.000
O2	-0.732	-0.615	0.000
C3	0.000	0.587	0.000
C4	1.431	0.281	0.000
N5	2.570	0.073	0.000
H6	-2.617	-1.341	0.000
H7	-2.436	0.187	0.892
H8	-2.436	0.187	-0.892
H9	-0.223	1.194	-0.886
H10	-0.223	1.194	0.886

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4190	2.3354	3.6204	4.7205	1.0859	1.0950	1.0950	2.6212	2.6212
O2	1.4190		1.4080	2.3420	3.3730	2.0194	2.0833	2.0833	2.0784	2.0784
C3	2.3354	1.4080		1.4635	2.6204	3.2506	2.6247	2.6247	1.0973	1.0973
C4	3.6204	2.3420	1.4635		1.1572	4.3611	3.9696	3.9696	2.0871	2.0871
N5	4.7205	3.3730	2.6204	1.1572		5.3758	5.0854	5.0854	3.1370	3.1370
H6	1.0859	2.0194	3.2506	4.3611	5.3758		1.7782	1.7782	3.5977	3.5977
H7	1.0950	2.0833	2.6247	3.9696	5.0854	1.7782		1.7836	3.0123	2.4314
H8	1.0950	2.0833	2.6247	3.9696	5.0854	1.7782	1.7836		2.4314	3.0123
H9	2.6212	2.0784	1.0973	2.0871	3.1370	3.5977	3.0123	2.4314		1.7729
H10	2.6212	2.0784	1.0973	2.0871	3.1370	3.5977	2.4314	3.0123	1.7729

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.403	O2	C1	H6	106.697
O2	C1	H7	111.275	O2	C1	H8	111.275
O2	C3	C4	109.279	O2	C3	H9	111.514
O2	C3	H10	111.514	C3	C4	N5	178.287
C4	C3	H9	108.327	C4	C3	H10	108.327
H6	C1	H7	109.241	H6	C1	H8	109.241
H7	C1	H8	109.055	H9	C3	H10	107.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	O	-0.253
3	C	-0.144
4	C	0.048
5	N	-0.078
6	H	0.141
7	H	0.101
8	H	0.101
9	H	0.127
10	H	0.127

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

	x	y	z	Total
	-4.466	1.854	0.000	4.835
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.693	0.718	0.000
y	0.718	-29.845	0.000
z	0.000	0.000	-29.599

Traceless
	x	y	z
x	-6.971	0.718	0.000
y	0.718	3.301	0.000
z	0.000	0.000	3.670

Polar
3z²-r²	7.340
x²-y²	-6.848
xy	0.718
xz	0.000
yz	0.000

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

	x	y	z
x	8.521	0.015	0.000
y	0.015	5.249	0.000
z	0.000	0.000	4.941

<r²> (average value of r²) Å²

<r²>	143.167
(<r²>)^1/2	11.965

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-247.116276
Energy at 298.15K	-247.121946
HF Energy	-246.851990
Nuclear repulsion energy	159.985372

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 B2PLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3032	16.63
2	A	3141	2998	4.07
3	A	3094	2953	33.86
4	A	3030	2892	39.03
5	A	3027	2889	31.11
6	A	2294	2189	1.30
7	A	1526	1457	9.40
8	A	1509	1441	4.71
9	A	1502	1434	5.97
10	A	1490	1422	2.46
11	A	1408	1344	16.43
12	A	1326	1265	5.25
13	A	1229	1173	27.48
14	A	1196	1141	5.79
15	A	1151	1099	123.03
16	A	1040	992	7.38
17	A	939	896	36.85
18	A	901	860	18.41
19	A	599	572	1.48
20	A	391	373	2.81
21	A	353	337	0.92
22	A	256	244	11.38
23	A	181	173	4.03
24	A	118	113	9.00

Unscaled Zero Point Vibrational Energy (zpe) 17438.7 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 16643.5 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 B2PLYP/TZVP

A	B	C
0.39812	0.11345	0.09535

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.557	-0.779	0.134
O2	1.086	0.441	-0.428
C3	-0.066	0.934	0.207
C4	-1.241	0.057	0.034
N5	-2.153	-0.644	-0.097
H6	2.482	-1.019	-0.382
H7	0.839	-1.590	-0.013
H8	1.758	-0.664	1.204
H9	-0.286	1.902	-0.239
H10	0.093	1.076	1.282

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4234	2.3606	2.9222	3.7199	1.0858	1.0929	1.0948	3.2746	2.6265
O2	1.4234		1.4049	2.4039	3.4327	2.0200	2.0874	2.0828	2.0134	2.0772
C3	2.3606	1.4049		1.4765	2.6344	3.2634	2.6898	2.6220	1.0883	1.0966
C4	2.9222	2.4039	1.4765		1.1580	3.8976	2.6537	3.2992	2.0954	2.0923
N5	3.7199	3.4327	2.6344	1.1580		4.6588	3.1393	4.1218	3.1609	3.1477
H6	1.0858	2.0200	3.2634	3.8976	4.6588		1.7776	1.7793	4.0265	3.5860
H7	1.0929	2.0874	2.6898	2.6537	3.1393	1.7776		1.7837	3.6754	3.0555
H8	1.0948	2.0828	2.6220	3.2992	4.1218	1.7793	1.7837		3.5841	2.4089
H9	3.2746	2.0134	1.0883	2.0954	3.1609	4.0265	3.6754	3.5841		1.7723
H10	2.6265	2.0772	1.0966	2.0923	3.1477	3.5860	3.0555	2.4089	1.7723

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.150	O2	C1	H6	106.453
O2	C1	H7	111.435	O2	C1	H8	110.934
O2	C3	C4	113.061	O2	C3	H9	107.033
O2	C3	H10	111.682	C3	C4	N5	179.118
C4	C3	H9	108.625	C4	C3	H10	107.898
H6	C1	H7	109.355	H6	C1	H8	109.364
H7	C1	H8	109.241	H9	C3	H10	108.417

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	O	-0.268
3	C	-0.095
4	C	-0.036
5	N	-0.093
6	H	0.136
7	H	0.126
8	H	0.096
9	H	0.164
10	H	0.144

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

	x	y	z	Total
	2.473	1.191	1.494	3.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.966	-5.872	0.723
y	-5.872	-28.510	0.669
z	0.723	0.669	-30.256

Traceless
	x	y	z
x	-7.583	-5.872	0.723
y	-5.872	5.101	0.669
z	0.723	0.669	2.482

Polar
3z²-r²	4.965
x²-y²	-8.456
xy	-5.872
xz	0.723
yz	0.669

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

	x	y	z
x	7.352	0.509	0.162
y	0.509	6.048	0.209
z	0.162	0.209	4.982

<r²> (average value of r²) Å²

<r²>	123.025
(<r²>)^1/2	11.092

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/TZVP

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: B2PLYP/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)