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 PBE1PBE/6-31G*

	hartrees
Energy at 0K	-246.968366
Energy at 298.15K	-246.973968
HF Energy	-246.968366
Nuclear repulsion energy	157.481785

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3029	16.13
2	A'	3023	2873	51.09
3	A'	3007	2858	23.12
4	A'	2413	2293	0.54
5	A'	1543	1466	4.60
6	A'	1520	1445	9.37
7	A'	1500	1426	0.43
8	A'	1431	1360	41.76
9	A'	1250	1187	87.03
10	A'	1200	1141	92.55
11	A'	1034	983	33.94
12	A'	970	922	6.96
13	A'	557	529	1.46
14	A'	383	364	2.17
15	A'	182	173	2.34
16	A"	3080	2927	48.71
17	A"	3038	2887	32.66
18	A"	1515	1440	9.31
19	A"	1277	1213	3.65
20	A"	1196	1137	2.67
21	A"	1044	992	1.33
22	A"	385	366	1.85
23	A"	237	225	4.56
24	A"	91	86	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17531.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 16660.5 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 PBE1PBE/6-31G*

A	B	C
0.99503	0.08264	0.07858

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.121	-0.347	0.000
O2	-0.738	-0.604	0.000
C3	0.000	0.582	0.000
C4	1.430	0.264	0.000
N5	2.567	0.046	0.000
H6	-2.621	-1.318	0.000
H7	-2.429	0.216	0.894
H8	-2.429	0.216	-0.894
H9	-0.219	1.200	-0.888
H10	-0.219	1.200	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4068	2.3160	3.6036	4.7050	1.0914	1.1010	1.1010	2.6082	2.6082
O2	1.4068		1.3972	2.3356	3.3688	2.0135	2.0816	2.0816	2.0769	2.0769
C3	2.3160	1.3972		1.4649	2.6225	3.2371	2.6145	2.6145	1.1035	1.1035
C4	3.6036	2.3356	1.4649		1.1579	4.3489	3.9619	3.9619	2.0933	2.0933
N5	4.7050	3.3688	2.6225	1.1579		5.3646	5.0789	5.0789	3.1433	3.1433
H6	1.0914	2.0135	3.2371	4.3489	5.3646		1.7858	1.7858	3.5915	3.5915
H7	1.1010	2.0816	2.6145	3.9619	5.0789	1.7858		1.7883	3.0050	2.4198
H8	1.1010	2.0816	2.6145	3.9619	5.0789	1.7858	1.7883		2.4198	3.0050
H9	2.6082	2.0769	1.1035	2.0933	3.1433	3.5915	3.0050	2.4198		1.7751
H10	2.6082	2.0769	1.1035	2.0933	3.1433	3.5915	2.4198	3.0050	1.7751

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.369	O2	C1	H6	106.727
O2	C1	H7	111.632	O2	C1	H8	111.632
O2	C3	C4	109.361	O2	C3	H9	111.773
O2	C3	H10	111.773	C3	C4	N5	178.315
C4	C3	H9	108.361	C4	C3	H10	108.361
H6	C1	H7	109.086	H6	C1	H8	109.086
H7	C1	H8	108.616	H9	C3	H10	107.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	O	-0.448
3	C	-0.115
4	C	0.361
5	N	-0.463
6	H	0.205
7	H	0.165
8	H	0.165
9	H	0.202
10	H	0.202

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

	x	y	z	Total
	-4.310	1.773	0.000	4.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.544	0.707	0.000
y	0.707	-28.847	0.000
z	0.000	0.000	-28.952

Traceless
	x	y	z
x	-6.644	0.707	0.000
y	0.707	3.401	0.000
z	0.000	0.000	3.243

Polar
3z²-r²	6.486
x²-y²	-6.697
xy	0.707
xz	0.000
yz	0.000

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

	x	y	z
x	7.877	-0.023	0.000
y	-0.023	4.576	0.000
z	0.000	0.000	4.323

<r²> (average value of r²) Å²

<r²>	141.963
(<r²>)^1/2	11.915

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-246.971027
Energy at 298.15K	-246.976714
HF Energy	-246.971027
Nuclear repulsion energy	160.313834

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3031	16.85
2	A	3142	2985	4.58
3	A	3101	2947	35.46
4	A	3034	2883	41.84
5	A	3027	2877	26.01
6	A	2395	2276	0.15
7	A	1535	1459	10.45
8	A	1517	1442	7.96
9	A	1507	1432	2.82
10	A	1492	1418	3.04
11	A	1407	1337	15.97
12	A	1328	1262	9.56
13	A	1242	1181	81.15
14	A	1200	1140	35.47
15	A	1191	1131	38.01
16	A	1044	992	8.23
17	A	981	933	29.57
18	A	919	873	19.35
19	A	609	579	2.11
20	A	396	376	2.46
21	A	370	351	1.51
22	A	259	246	10.50
23	A	179	170	3.86
24	A	120	114	8.86

Unscaled Zero Point Vibrational Energy (zpe) 17591.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 16717.3 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 PBE1PBE/6-31G*

A	B	C
0.40379	0.11330	0.09571

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.559	-0.767	0.136
O2	1.076	0.429	-0.437
C3	-0.058	0.925	0.207
C4	-1.242	0.060	0.038
N5	-2.158	-0.638	-0.096
H6	2.459	-1.036	-0.419
H7	0.826	-1.581	0.052
H8	1.816	-0.626	1.196
H9	-0.275	1.904	-0.231
H10	0.110	1.064	1.288

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4115	2.3409	2.9221	3.7262	1.0914	1.0987	1.1005	3.2605	2.6038
O2	1.4115		1.3947	2.3952	3.4226	2.0152	2.0842	2.0807	2.0104	2.0762
C3	2.3409	1.3947		1.4766	2.6353	3.2514	2.6614	2.6259	1.0944	1.1026
C4	2.9221	2.3952	1.4766		1.1589	3.8870	2.6397	3.3415	2.1002	2.0976
N5	3.7262	3.4226	2.6353	1.1589		4.6453	3.1327	4.1791	3.1664	3.1554
H6	1.0914	2.0152	3.2514	3.8870	4.6453		1.7851	1.7868	4.0193	3.5839
H7	1.0987	2.0842	2.6614	2.6397	3.1327	1.7851		1.7896	3.6657	3.0061
H8	1.1005	2.0807	2.6259	3.3415	4.1791	1.7868	1.7896		3.5791	2.4035
H9	3.2605	2.0104	1.0944	2.1002	3.1664	4.0193	3.6657	3.5791		1.7773
H10	2.6038	2.0762	1.1026	2.0976	3.1554	3.5839	3.0061	2.4035	1.7773

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.063	O2	C1	H6	106.547
O2	C1	H7	111.649	O2	C1	H8	111.251
O2	C3	C4	113.035	O2	C3	H9	107.124
O2	C3	H10	111.950	C3	C4	N5	178.850
C4	C3	H9	108.634	C4	C3	H10	107.955
H6	C1	H7	109.190	H6	C1	H8	109.214
H7	C1	H8	108.928	H9	C3	H10	107.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.291
2	O	-0.439
3	C	-0.142
4	C	0.343
5	N	-0.462
6	H	0.201
7	H	0.188
8	H	0.163
9	H	0.235
10	H	0.203

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

	x	y	z	Total
	2.504	1.227	1.404	3.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.764	-5.484	0.572
y	-5.484	-27.608	0.562
z	0.572	0.562	-29.399

Traceless
	x	y	z
x	-7.261	-5.484	0.572
y	-5.484	4.974	0.562
z	0.572	0.562	2.287

Polar
3z²-r²	4.574
x²-y²	-8.156
xy	-5.484
xz	0.572
yz	0.562

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

	x	y	z
x	6.690	0.491	0.188
y	0.491	5.377	0.214
z	0.188	0.214	4.309

<r²> (average value of r²) Å²

<r²>	122.166
(<r²>)^1/2	11.053

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)