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/6-31+G**

	hartrees
Energy at 0K	-247.196181
Energy at 298.15K	-247.201581
HF Energy	-247.196181
Nuclear repulsion energy	155.019039

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3056	15.79
2	A'	2914	2899	68.10
3	A'	2893	2878	31.88
4	A'	2265	2253	0.23
5	A'	1471	1463	5.61
6	A'	1453	1445	6.61
7	A'	1432	1425	0.93
8	A'	1363	1355	35.79
9	A'	1171	1165	14.88
10	A'	1069	1064	162.14
11	A'	922	917	16.04
12	A'	914	909	23.02
13	A'	517	514	1.54
14	A'	362	360	1.60
15	A'	172	172	2.05
16	A"	2964	2948	52.90
17	A"	2917	2901	32.57
18	A"	1450	1442	8.50
19	A"	1212	1206	2.99
20	A"	1136	1130	3.14
21	A"	993	988	1.91
22	A"	352	350	0.98
23	A"	220	219	4.79
24	A"	86	85	0.11

Unscaled Zero Point Vibrational Energy (zpe) 16659.8 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 16571.5 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 BLYP/6-31+G**

A	B	C
0.96439	0.08003	0.07607

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.158	-0.401	0.000
O2	-0.735	-0.630	0.000
C3	0.000	0.598	0.000
C4	1.445	0.300	0.000
N5	2.601	0.102	0.000
H6	-2.625	-1.394	0.000
H7	-2.476	0.156	0.903
H8	-2.476	0.156	-0.903
H9	-0.236	1.210	-0.896
H10	-0.236	1.210	0.896

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4411	2.3780	3.6706	4.7857	1.0979	1.1074	1.1074	2.6632	2.6632
O2	1.4411		1.4320	2.3707	3.4161	2.0385	2.1129	2.1129	2.1071	2.1071
C3	2.3780	1.4320		1.4756	2.6481	3.2958	2.6725	2.6725	1.1104	1.1104
C4	3.6706	2.3707	1.4756		1.1728	4.4091	4.0265	4.0265	2.1110	2.1110
N5	4.7857	3.4161	2.6481	1.1728		5.4367	5.1573	5.1573	3.1745	3.1745
H6	1.0979	2.0385	3.2958	4.4091	5.4367		1.8001	1.8001	3.6462	3.6462
H7	1.1074	2.1129	2.6725	4.0265	5.1573	1.8001		1.8057	3.0607	2.4760
H8	1.1074	2.1129	2.6725	4.0265	5.1573	1.8001	1.8057		2.4760	3.0607
H9	2.6632	2.1071	1.1104	2.1110	3.1745	3.6462	3.0607	2.4760		1.7927
H10	2.6632	2.1071	1.1104	2.1110	3.1745	3.6462	2.4760	3.0607	1.7927

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.722	O2	C1	H6	106.026
O2	C1	H7	111.335	O2	C1	H8	111.335
O2	C3	C4	109.235	O2	C3	H9	111.322
O2	C3	H10	111.322	C3	C4	N5	178.039
C4	C3	H9	108.613	C4	C3	H10	108.613
H6	C1	H7	109.421	H6	C1	H8	109.421
H7	C1	H8	109.234	H9	C3	H10	107.655

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.183
2	O	-0.293
3	C	-0.066
4	C	0.306
5	N	-0.513
6	H	0.158
7	H	0.133
8	H	0.133
9	H	0.162
10	H	0.162

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

	x	y	z	Total
	-4.521	1.812	0.000	4.871
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.077	0.631	0.000
y	0.631	-30.156	0.000
z	0.000	0.000	-30.022

Traceless
	x	y	z
x	-6.988	0.631	0.000
y	0.631	3.394	0.000
z	0.000	0.000	3.594

Polar
3z²-r²	7.188
x²-y²	-6.922
xy	0.631
xz	0.000
yz	0.000

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

	x	y	z
x	9.630	0.043	0.000
y	0.043	5.726	0.000
z	0.000	0.000	5.313

<r²> (average value of r²) Å²

<r²>	146.739
(<r²>)^1/2	12.114

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-247.198313
Energy at 298.15K	-247.203778
HF Energy	-247.198313
Nuclear repulsion energy	157.591427

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3058	16.19
2	A	3027	3011	4.21
3	A	2989	2973	36.44
4	A	2927	2911	53.36
5	A	2913	2897	34.13
6	A	2244	2232	0.02
7	A	1468	1460	10.12
8	A	1451	1444	7.41
9	A	1437	1429	2.50
10	A	1428	1420	2.88
11	A	1340	1333	16.21
12	A	1262	1256	4.82
13	A	1166	1160	10.25
14	A	1136	1130	3.07
15	A	1067	1061	129.41
16	A	989	983	10.86
17	A	874	869	38.31
18	A	855	851	15.94
19	A	568	565	1.74
20	A	373	371	2.94
21	A	338	337	0.87
22	A	239	238	10.82
23	A	167	166	3.21
24	A	110	109	9.00

Unscaled Zero Point Vibrational Energy (zpe) 16720.7 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 16632.1 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/6-31+G**

A	B	C
0.39354	0.10859	0.09200

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.614	-0.771	0.139
O2	1.087	0.443	-0.444
C3	-0.082	0.934	0.213
C4	-1.270	0.053	0.040
N5	-2.194	-0.657	-0.099
H6	2.531	-0.998	-0.421
H7	0.903	-1.610	0.038
H8	1.861	-0.622	1.208
H9	-0.300	1.916	-0.236
H10	0.090	1.076	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4461	2.4062	3.0010	3.8178	1.0978	1.1047	1.1067	3.3201	2.6612
O2	1.4461		1.4279	2.4371	3.4778	2.0398	2.1163	2.1118	2.0338	2.1059
C3	2.4062	1.4279		1.4893	2.6631	3.3107	2.7332	2.6802	1.1010	1.1094
C4	3.0010	2.4371	1.4893		1.1739	3.9699	2.7353	3.4084	2.1185	2.1175
N5	3.8178	3.4778	2.6631	1.1739		4.7483	3.2429	4.2604	3.1981	3.1904
H6	1.0978	2.0398	3.3107	3.9699	4.7483		1.7990	1.8010	4.0665	3.6359
H7	1.1047	2.1163	2.7332	2.7353	3.2429	1.7990		1.8062	3.7349	3.0766
H8	1.1067	2.1118	2.6802	3.4084	4.2604	1.8010	1.8062		3.6317	2.4548
H9	3.3201	2.0338	1.1010	2.1185	3.1981	4.0665	3.7349	3.6317		1.7927
H10	2.6612	2.1059	1.1094	2.1175	3.1904	3.6359	3.0766	2.4548	1.7927

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.701	O2	C1	H6	105.799
O2	C1	H7	111.428	O2	C1	H8	110.930
O2	C3	C4	113.311	O2	C3	H9	106.349
O2	C3	H10	111.577	C3	C4	N5	179.067
C4	C3	H9	108.817	C4	C3	H10	108.253
H6	C1	H7	109.529	H6	C1	H8	109.560
H7	C1	H8	109.519	H9	C3	H10	108.393

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.255
2	O	-0.289
3	C	-0.096
4	C	0.353
5	N	-0.504
6	H	0.156
7	H	0.156
8	H	0.134
9	H	0.180
10	H	0.165

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

	x	y	z	Total
	2.613	1.225	1.516	3.260
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.315	-5.961	0.715
y	-5.961	-28.844	0.676
z	0.715	0.676	-30.678

Traceless
	x	y	z
x	-7.554	-5.961	0.715
y	-5.961	5.152	0.676
z	0.715	0.676	2.402

Polar
3z²-r²	4.803
x²-y²	-8.470
xy	-5.961
xz	0.715
yz	0.676

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

	x	y	z
x	8.313	0.613	0.180
y	0.613	6.590	0.216
z	0.180	0.216	5.448

<r²> (average value of r²) Å²

<r²>	127.081
(<r²>)^1/2	11.273

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: BLYP/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)