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 BLYP/6-31G

	hartrees
Energy at 0K	-247.102658
Energy at 298.15K	-247.108026
HF Energy	-247.102658
Nuclear repulsion energy	153.339258

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3073	16.64
2	A'	2928	2905	56.63
3	A'	2906	2884	27.55
4	A'	2231	2214	0.21
5	A'	1508	1497	4.31
6	A'	1492	1481	8.84
7	A'	1453	1442	1.20
8	A'	1376	1365	27.68
9	A'	1157	1149	4.26
10	A'	1006	998	124.66
11	A'	930	923	1.03
12	A'	854	847	24.38
13	A'	518	515	0.72
14	A'	356	353	1.68
15	A'	168	166	1.17
16	A"	2985	2962	65.67
17	A"	2933	2910	40.03
18	A"	1483	1472	9.22
19	A"	1209	1200	1.18
20	A"	1124	1116	1.63
21	A"	1011	1003	1.33
22	A"	357	355	0.28
23	A"	224	223	5.31
24	A"	82	82	0.58

Unscaled Zero Point Vibrational Energy (zpe) 16693.6 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 16566.8 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 BLYP/6-31G

A	B	C
0.91196	0.07899	0.07480

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.176	-0.468	0.000
O2	-0.714	-0.657	0.000
C3	0.000	0.631	0.000
C4	1.444	0.357	0.000
N5	2.608	0.142	0.000
H6	-2.595	-1.482	0.000
H7	-2.514	0.076	0.903
H8	-2.514	0.076	-0.903
H9	-0.266	1.231	-0.896
H10	-0.266	1.231	0.896

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4740	2.4375	3.7131	4.8227	1.0974	1.1072	1.1072	2.7086	2.7086
O2	1.4740		1.4721	2.3846	3.4168	2.0545	2.1433	2.1433	2.1366	2.1366
C3	2.4375	1.4721		1.4700	2.6534	3.3466	2.7285	2.7285	1.1102	1.1102
C4	3.7131	2.3846	1.4700		1.1834	4.4387	4.0701	4.0701	2.1187	2.1187
N5	4.8227	3.4168	2.6534	1.1834		5.4511	5.2018	5.2018	3.2007	3.2007
H6	1.0974	2.0545	3.3466	4.4387	5.4511		1.8028	1.8028	3.6863	3.6863
H7	1.1072	2.1433	2.7285	4.0701	5.2018	1.8028		1.8057	3.1022	2.5278
H8	1.1072	2.1433	2.7285	4.0701	5.2018	1.8028	1.8057		2.5278	3.1022
H9	2.7086	2.1366	1.1102	2.1187	3.2007	3.6863	3.1022	2.5278		1.7911
H10	2.7086	2.1366	1.1102	2.1187	3.2007	3.6863	2.5278	3.1022	1.7911

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.659	O2	C1	H6	105.119
O2	C1	H7	111.477	O2	C1	H8	111.477
O2	C3	C4	108.289	O2	C3	H9	110.890
O2	C3	H10	110.890	C3	C4	N5	179.736
C4	C3	H9	109.610	C4	C3	H10	109.610
H6	C1	H7	109.718	H6	C1	H8	109.718
H7	C1	H8	109.256	H9	C3	H10	107.544

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	O	-0.450
3	C	-0.043
4	C	0.144
5	N	-0.239
6	H	0.162
7	H	0.127
8	H	0.127
9	H	0.160
10	H	0.160

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

	x	y	z	Total
	-4.393	1.894	0.000	4.783
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.468	0.675	0.000
y	0.675	-29.204	0.000
z	0.000	0.000	-29.289

Traceless
	x	y	z
x	-6.222	0.675	0.000
y	0.675	3.175	0.000
z	0.000	0.000	3.047

Polar
3z²-r²	6.095
x²-y²	-6.264
xy	0.675
xz	0.000
yz	0.000

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

	x	y	z
x	8.570	0.180	0.000
y	0.180	4.723	0.000
z	0.000	0.000	4.228

<r²> (average value of r²) Å²

<r²>	148.228
(<r²>)^1/2	12.175

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-247.105606
Energy at 298.15K	-247.111046
HF Energy	-247.105606
Nuclear repulsion energy	155.983744

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3076	17.31
2	A	3046	3023	5.07
3	A	3010	2987	45.90
4	A	2941	2918	46.25
5	A	2927	2904	32.99
6	A	2206	2189	0.12
7	A	1503	1492	10.76
8	A	1484	1473	9.66
9	A	1469	1458	5.59
10	A	1452	1441	0.40
11	A	1352	1341	8.05
12	A	1261	1251	2.87
13	A	1159	1150	2.11
14	A	1124	1116	1.43
15	A	1023	1015	42.10
16	A	975	968	64.03
17	A	879	872	23.84
18	A	807	801	16.99
19	A	568	564	3.00
20	A	368	365	3.56
21	A	344	341	1.19
22	A	236	234	10.34
23	A	170	168	3.84
24	A	109	108	9.46

Unscaled Zero Point Vibrational Energy (zpe) 16755.0 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 16627.7 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 BLYP/6-31G

A	B	C
0.37349	0.10839	0.09103

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.626	-0.786	0.148
O2	1.091	0.455	-0.457
C3	-0.111	0.959	0.219
C4	-1.282	0.067	0.052
N5	-2.175	-0.695	-0.109
H6	2.535	-1.011	-0.425
H7	0.909	-1.621	0.057
H8	1.882	-0.631	1.213
H9	-0.311	1.935	-0.248
H10	0.076	1.118	1.301

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4798	2.4629	3.0316	3.8104	1.0974	1.1044	1.1067	3.3635	2.7121
O2	1.4798		1.4684	2.4578	3.4801	2.0571	2.1462	2.1429	2.0501	2.1353
C3	2.4629	1.4684		1.4816	2.6654	3.3605	2.7794	2.7362	1.1006	1.1092
C4	3.0316	2.4578	1.4816		1.1850	3.9940	2.7659	3.4412	2.1269	2.1230
N5	3.8104	3.4801	2.6654	1.1850		4.7303	3.2243	4.2668	3.2269	3.2155
H6	1.0974	2.0571	3.3605	3.9940	4.7303		1.8015	1.8041	4.1000	3.6816
H7	1.1044	2.1462	2.7794	2.7659	3.2243	1.8015		1.8066	3.7725	3.1216
H8	1.1067	2.1429	2.7362	3.4412	4.2668	1.8041	1.8066		3.6782	2.5152
H9	3.3635	2.0501	1.1006	2.1269	3.2269	4.1000	3.7725	3.6782		1.7935
H10	2.7121	2.1353	1.1092	2.1230	3.2155	3.6816	3.1216	2.5152	1.7935

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.311	O2	C1	H6	104.946
O2	C1	H7	111.472	O2	C1	H8	111.070
O2	C3	C4	112.847	O2	C3	H9	104.981
O2	C3	H10	111.108	C3	C4	N5	176.586
C4	C3	H9	110.035	C4	C3	H10	109.216
H6	C1	H7	109.806	H6	C1	H8	109.879
H7	C1	H8	109.578	H9	C3	H10	108.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	O	-0.435
3	C	-0.068
4	C	0.139
5	N	-0.252
6	H	0.160
7	H	0.149
8	H	0.126
9	H	0.190
10	H	0.160

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

	x	y	z	Total
	2.280	1.098	1.643	3.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.938	-6.297	0.780
y	-6.297	-28.119	0.647
z	0.780	0.647	-29.876

Traceless
	x	y	z
x	-6.941	-6.297	0.780
y	-6.297	4.788	0.647
z	0.780	0.647	2.153

Polar
3z²-r²	4.305
x²-y²	-7.819
xy	-6.297
xz	0.780
yz	0.647

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

	x	y	z
x	7.104	0.453	0.164
y	0.453	5.641	0.207
z	0.164	0.207	4.312

<r²> (average value of r²) Å²

<r²>	127.804
(<r²>)^1/2	11.305

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: BLYP/6-31G

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: BLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)