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 PBEPBE/3-21G*

	hartrees
Energy at 0K	-245.597881
Energy at 298.15K	-245.603482
HF Energy	-245.597881
Nuclear repulsion energy	154.261244

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 PBEPBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	2937	13.45
2	A'	2919	2783	45.87
3	A'	2900	2765	23.62
4	A'	2273	2167	0.77
5	A'	1532	1461	7.36
6	A'	1508	1438	10.32
7	A'	1455	1388	0.85
8	A'	1370	1306	21.03
9	A'	1148	1095	4.01
10	A'	1049	1000	106.78
11	A'	938	895	1.25
12	A'	894	852	20.95
13	A'	571	545	0.80
14	A'	371	354	1.32
15	A'	179	170	0.63
16	A"	2965	2827	56.24
17	A"	2920	2784	35.71
18	A"	1497	1427	11.69
19	A"	1230	1173	0.52
20	A"	1127	1074	0.64
21	A"	1019	972	0.83
22	A"	453	432	0.00
23	A"	246	234	4.75
24	A"	93	88	0.54

Unscaled Zero Point Vibrational Energy (zpe) 16867.4 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 16083.1 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 PBEPBE/3-21G*

A	B	C
0.90578	0.08069	0.07627

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.157	-0.413	0.000
O2	-0.710	-0.662	0.000
C3	0.000	0.621	0.000
C4	1.434	0.334	0.000
N5	2.586	0.100	0.000
H6	-2.622	-1.410	0.000
H7	-2.483	0.147	0.901
H8	-2.483	0.147	-0.901
H9	-0.250	1.232	-0.897
H10	-0.250	1.232	0.897

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4686	2.3918	3.6675	4.7707	1.1000	1.1100	1.1100	2.6731	2.6731
O2	1.4686		1.4659	2.3634	3.3827	2.0534	2.1476	2.1476	2.1449	2.1449
C3	2.3918	1.4659		1.4622	2.6381	3.3162	2.6838	2.6838	1.1132	1.1132
C4	3.6675	2.3634	1.4622		1.1759	4.4146	4.0236	4.0236	2.1080	2.1080
N5	4.7707	3.3827	2.6381	1.1759		5.4226	5.1491	5.1491	3.1822	3.1822
H6	1.1000	2.0534	3.3162	4.4146	5.4226		1.8041	1.8041	3.6616	3.6616
H7	1.1100	2.1476	2.6838	4.0236	5.1491	1.8041		1.8024	3.0653	2.4829
H8	1.1100	2.1476	2.6838	4.0236	5.1491	1.8041	1.8024		2.4829	3.0653
H9	2.6731	2.1449	1.1132	2.1080	3.1822	3.6616	3.0653	2.4829		1.7930
H10	2.6731	2.1449	1.1132	2.1080	3.1822	3.6616	2.4829	3.0653	1.7930

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	109.183	O2	C1	H6	105.246
O2	C1	H7	112.039	O2	C1	H8	112.039
O2	C3	C4	107.629	O2	C3	H9	111.813
O2	C3	H10	111.813	C3	C4	N5	179.852
C4	C3	H9	109.125	C4	C3	H10	109.125
H6	C1	H7	109.441	H6	C1	H8	109.441
H7	C1	H8	108.563	H9	C3	H10	107.292

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.387
2	O	-0.410
3	C	-0.206
4	C	0.362
5	N	-0.470
6	H	0.235
7	H	0.197
8	H	0.197
9	H	0.242
10	H	0.242

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

	x	y	z	Total
	-4.079	1.794	0.000	4.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.598	0.698	0.000
y	0.698	-28.975	0.000
z	0.000	0.000	-29.249

Traceless
	x	y	z
x	-5.486	0.698	0.000
y	0.698	2.948	0.000
z	0.000	0.000	2.538

Polar
3z²-r²	5.076
x²-y²	-5.623
xy	0.698
xz	0.000
yz	0.000

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

	x	y	z
x	7.954	0.129	0.000
y	0.129	4.382	0.000
z	0.000	0.000	3.982

<r²> (average value of r²) Å²

<r²>	145.626
(<r²>)^1/2	12.068

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-245.602372
Energy at 298.15K	-245.608048
HF Energy	-245.602372
Nuclear repulsion energy	157.312403

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 PBEPBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	2942	14.07
2	A	3038	2897	2.96
3	A	2989	2850	38.19
4	A	2931	2795	39.01
5	A	2918	2782	27.93
6	A	2248	2144	0.70
7	A	1528	1457	11.98
8	A	1497	1428	12.43
9	A	1474	1405	8.88
10	A	1453	1385	1.18
11	A	1343	1281	4.11
12	A	1278	1218	2.97
13	A	1156	1103	1.38
14	A	1125	1073	0.81
15	A	1047	999	81.15
16	A	998	952	9.58
17	A	889	848	19.97
18	A	858	818	13.68
19	A	606	578	1.84
20	A	433	413	1.00
21	A	377	359	3.75
22	A	261	249	8.57
23	A	189	180	4.51
24	A	124	118	8.78

Unscaled Zero Point Vibrational Energy (zpe) 16922.9 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 16136.0 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 PBEPBE/3-21G*

A	B	C
0.37049	0.11281	0.09398

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.549	-0.809	0.147
O2	1.111	0.464	-0.455
C3	-0.085	0.959	0.225
C4	-1.247	0.073	0.047
N5	-2.144	-0.672	-0.116
H6	2.450	-1.099	-0.413
H7	0.778	-1.598	0.046
H8	1.800	-0.688	1.221
H9	-0.296	1.943	-0.228
H10	0.084	1.099	1.315

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4745	2.4089	2.9335	3.7048	1.0998	1.1074	1.1095	3.3348	2.6737
O2	1.4745		1.4620	2.4419	3.4637	2.0582	2.1472	2.1471	2.0544	2.1425
C3	2.4089	1.4620		1.4722	2.6490	3.3269	2.7045	2.6943	1.1036	1.1124
C4	2.9335	2.4419	1.4722		1.1775	3.9054	2.6252	3.3528	2.1161	2.1055
N5	3.7048	3.4637	2.6490	1.1775		4.6232	3.0692	4.1643	3.2044	3.1858
H6	1.0998	2.0582	3.3269	3.9054	4.6232		1.8043	1.8060	4.1025	3.6622
H7	1.1074	2.1472	2.7045	2.6252	3.0692	1.8043		1.8031	3.7105	3.0595
H8	1.1095	2.1471	2.6943	3.3528	4.1643	1.8060	1.8031		3.6629	2.4787
H9	3.3348	2.0544	1.1036	2.1161	3.2044	4.1025	3.7105	3.6629		1.7998
H10	2.6737	2.1425	1.1124	2.1055	3.1858	3.6622	3.0595	2.4787	1.7998

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.239	O2	C1	H6	105.243
O2	C1	H7	111.747	O2	C1	H8	111.611
O2	C3	C4	112.656	O2	C3	H9	105.558
O2	C3	H10	111.947	C3	C4	N5	177.430
C4	C3	H9	109.650	C4	C3	H10	108.304
H6	C1	H7	109.662	H6	C1	H8	109.661
H7	C1	H8	108.854	H9	C3	H10	108.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	O	-0.401
3	C	-0.241
4	C	0.348
5	N	-0.470
6	H	0.234
7	H	0.220
8	H	0.197
9	H	0.277
10	H	0.242

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

	x	y	z	Total
	2.100	1.001	1.470	2.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.396	-5.678	0.597
y	-5.678	-27.727	0.539
z	0.597	0.539	-29.637

Traceless
	x	y	z
x	-6.715	-5.678	0.597
y	-5.678	4.790	0.539
z	0.597	0.539	1.925

Polar
3z²-r²	3.849
x²-y²	-7.670
xy	-5.678
xz	0.597
yz	0.539

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

	x	y	z
x	6.546	0.344	0.171
y	0.344	5.269	0.207
z	0.171	0.207	4.024

<r²> (average value of r²) Å²

<r²>	124.287
(<r²>)^1/2	11.148

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBE/3-21G*

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: PBEPBE/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)