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	-245.603493
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	3052	13.45
2	A'	2919	2892	45.87
3	A'	2900	2874	23.62
4	A'	2273	2252	0.77
5	A'	1532	1518	7.36
6	A'	1508	1495	10.32
7	A'	1455	1442	0.85
8	A'	1370	1357	21.03
9	A'	1148	1138	4.01
10	A'	1049	1039	106.78
11	A'	938	930	1.25
12	A'	894	886	20.95
13	A'	571	566	0.80
14	A'	371	367	1.32
15	A'	179	177	0.63
16	A"	2965	2938	56.24
17	A"	2920	2893	35.71
18	A"	1497	1483	11.69
19	A"	1230	1219	0.52
20	A"	1127	1116	0.64
21	A"	1019	1010	0.83
22	A"	453	449	0.00
23	A"	246	244	4.75
24	A"	93	92	0.54

Unscaled Zero Point Vibrational Energy (zpe) 16867.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16713.9 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	-245.602371
Energy at 298.15K	-245.608059
HF Energy	-245.602371
Nuclear repulsion energy	157.316170

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	3057	14.05
2	A	3038	3011	2.96
3	A	2990	2962	38.11
4	A	2931	2905	38.99
5	A	2918	2891	27.93
6	A	2248	2228	0.70
7	A	1528	1514	11.99
8	A	1497	1484	12.44
9	A	1474	1461	8.87
10	A	1453	1440	1.18
11	A	1343	1331	4.11
12	A	1278	1266	2.97
13	A	1156	1146	1.38
14	A	1125	1115	0.81
15	A	1047	1038	81.05
16	A	998	989	9.63
17	A	889	881	19.96
18	A	858	850	13.67
19	A	606	600	1.84
20	A	433	429	1.00
21	A	377	373	3.75
22	A	261	258	8.59
23	A	189	187	4.50
24	A	124	123	8.77

Unscaled Zero Point Vibrational Energy (zpe) 16923.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16769.1 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
0.37034	0.11285	0.09400

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	1.548	-0.809	0.147
O2	1.111	0.464	-0.455
C3	-0.085	0.960	0.225
C4	-1.247	0.073	0.046
N5	-2.143	-0.672	-0.116
H6	2.450	-1.099	-0.412
H7	0.778	-1.598	0.045
H8	1.798	-0.689	1.221
H9	-0.296	1.944	-0.228
H10	0.084	1.099	1.315

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4746	2.4088	2.9329	3.7037	1.0998	1.1073	1.1094	3.3348	2.6739
O2	1.4746		1.4620	2.4418	3.4636	2.0583	2.1472	2.1471	2.0544	2.1425
C3	2.4088	1.4620		1.4722	2.6490	3.3268	2.7047	2.6936	1.1035	1.1124
C4	2.9329	2.4418	1.4722		1.1775	3.9052	2.6248	3.3513	2.1161	2.1055
N5	3.7037	3.4636	2.6490	1.1775		4.6228	3.0682	4.1620	3.2047	3.1855
H6	1.0998	2.0583	3.3268	3.9052	4.6228		1.8044	1.8060	4.1025	3.6620
H7	1.1073	2.1472	2.7047	2.6248	3.0682	1.8044		1.8031	3.7105	3.0603
H8	1.1094	2.1471	2.6936	3.3513	4.1620	1.8060	1.8031		3.6625	2.4781
H9	3.3348	2.0544	1.1035	2.1161	3.2047	4.1025	3.7105	3.6625		1.7999
H10	2.6739	2.1425	1.1124	2.1055	3.1855	3.6620	3.0603	2.4781	1.7999

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.228	O2	C1	H6	105.238
O2	C1	H7	111.745	O2	C1	H8	111.601
O2	C3	C4	112.648	O2	C3	H9	105.561
O2	C3	H10	111.952	C3	C4	N5	177.423
C4	C3	H9	109.652	C4	C3	H10	108.301
H6	C1	H7	109.674	H6	C1	H8	109.662
H7	C1	H8	108.858	H9	C3	H10	108.632

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
	2.099	1.001	1.470	2.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.397	-5.678	0.597
y	-5.678	-27.726	0.539
z	0.597	0.539	-29.636

Traceless
	x	y	z
x	-6.716	-5.678	0.597
y	-5.678	4.791	0.539
z	0.597	0.539	1.925

Polar
3z²-r²	3.851
x²-y²	-7.671
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	6.545	0.344	0.170
y	0.344	5.270	0.206
z	0.170	0.206	4.024

<r²> (average value of r²) Å²

<r²>	124.266
(<r²>)^1/2	11.147

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)