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 TPSSh/6-311G**

	hartrees
Energy at 0K	-247.332430
Energy at 298.15K	-247.337953
HF Energy	-247.332430
Nuclear repulsion energy	156.888754

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 TPSSh/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3139	20.18
2	A'	2979	2979	62.00
3	A'	2967	2967	25.44
4	A'	2346	2346	0.23
5	A'	1523	1523	5.38
6	A'	1503	1503	6.57
7	A'	1481	1481	1.08
8	A'	1409	1409	36.90
9	A'	1217	1217	26.47
10	A'	1134	1134	159.46
11	A'	979	979	34.83
12	A'	947	947	6.12
13	A'	545	545	1.49
14	A'	364	364	1.62
15	A'	177	177	2.08
16	A"	3029	3029	59.03
17	A"	2993	2993	38.66
18	A"	1498	1498	7.86
19	A"	1254	1254	3.47
20	A"	1175	1175	3.90
21	A"	1027	1027	2.19
22	A"	373	373	1.09
23	A"	223	223	4.15
24	A"	84	84	0.09

Unscaled Zero Point Vibrational Energy (zpe) 17183.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17183.0 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 TPSSh/6-311G**

A	B	C
0.98251	0.08211	0.07803

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

Geometric Data calculated at TPSSh/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.132	-0.372	0.000
O2	-0.731	-0.618	0.000
C3	0.000	0.590	0.000
C4	1.433	0.284	0.000
N5	2.570	0.073	0.000
H6	-2.615	-1.348	0.000
H7	-2.438	0.187	0.895
H8	-2.438	0.187	-0.895
H9	-0.226	1.198	-0.890
H10	-0.226	1.198	0.890

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4227	2.3389	3.6245	4.7227	1.0890	1.0991	1.0991	2.6252	2.6252
O2	1.4227		1.4119	2.3440	3.3722	2.0201	2.0895	2.0895	2.0849	2.0849
C3	2.3389	1.4119		1.4650	2.6210	3.2544	2.6286	2.6286	1.1012	1.1012
C4	3.6245	2.3440	1.4650		1.1562	4.3637	3.9744	3.9744	2.0923	2.0923
N5	4.7227	3.3722	2.6210	1.1562		5.3754	5.0887	5.0887	3.1416	3.1416
H6	1.0890	2.0201	3.2544	4.3637	5.3754		1.7861	1.7861	3.6032	3.6032
H7	1.0991	2.0895	2.6286	3.9744	5.0887	1.7861		1.7906	3.0175	2.4329
H8	1.0991	2.0895	2.6286	3.9744	5.0887	1.7861	1.7906		2.4329	3.0175
H9	2.6252	2.0849	1.1012	2.0923	3.1416	3.6032	3.0175	2.4329		1.7792
H10	2.6252	2.0849	1.1012	2.0923	3.1416	3.6032	2.4329	3.0175	1.7792

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.200	O2	C1	H6	106.318
O2	C1	H7	111.260	O2	C1	H8	111.260
O2	C3	C4	109.116	O2	C3	H9	111.521
O2	C3	H10	111.521	C3	C4	N5	178.420
C4	C3	H9	108.407	C4	C3	H10	108.407
H6	C1	H7	109.423	H6	C1	H8	109.423
H7	C1	H8	109.101	H9	C3	H10	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	O	-0.360
3	C	0.080
4	C	0.073
5	N	-0.287
6	H	0.134
7	H	0.102
8	H	0.102
9	H	0.135
10	H	0.135

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

	x	y	z	Total
	-4.383	1.744	0.000	4.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.504	0.045	0.000
y	0.045	4.972	0.000
z	0.000	0.000	4.637

<r²> (average value of r²) Å²

<r²>	142.957
(<r²>)^1/2	11.956

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-311G**

	hartrees
Energy at 0K	-247.335102
Energy at 298.15K	-247.340704
HF Energy	-247.335102
Nuclear repulsion energy	159.722810

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 TPSSh/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3142	21.18
2	A	3104	3104	5.64
3	A	3050	3050	43.06
4	A	2990	2990	51.99
5	A	2987	2987	29.73
6	A	2326	2326	0.03
7	A	1517	1517	9.47
8	A	1499	1499	7.43
9	A	1486	1486	2.69
10	A	1476	1476	2.09
11	A	1383	1383	14.38
12	A	1308	1308	6.38
13	A	1209	1209	20.68
14	A	1174	1174	4.53
15	A	1130	1130	129.06
16	A	1025	1025	7.86
17	A	928	928	34.83
18	A	892	892	18.50
19	A	595	595	1.68
20	A	375	375	1.72
21	A	357	357	1.59
22	A	246	246	10.41
23	A	171	171	3.09
24	A	114	114	8.69

Unscaled Zero Point Vibrational Energy (zpe) 17242.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17242.2 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 TPSSh/6-311G**

A	B	C
0.39722	0.11296	0.09521

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

Geometric Data calculated at TPSSh/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.773	0.139
O2	1.078	0.436	-0.441
C3	-0.068	0.933	0.211
C4	-1.248	0.059	0.040
N5	-2.153	-0.648	-0.099
H6	2.463	-1.035	-0.423
H7	0.832	-1.582	0.054
H8	1.826	-0.624	1.196
H9	-0.286	1.906	-0.234
H10	0.102	1.071	1.289

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4275	2.3647	2.9373	3.7302	1.0889	1.0967	1.0985	3.2787	2.6209
O2	1.4275		1.4089	2.4045	3.4252	2.0208	2.0922	2.0886	2.0154	2.0847
C3	2.3647	1.4089		1.4780	2.6350	3.2684	2.6755	2.6426	1.0915	1.1002
C4	2.9373	2.4045	1.4780		1.1572	3.8961	2.6486	3.3542	2.1002	2.0992
N5	3.7302	3.4252	2.6350	1.1572		4.6434	3.1307	4.1844	3.1667	3.1572
H6	1.0889	2.0208	3.2684	3.8961	4.6434		1.7853	1.7875	4.0299	3.5968
H7	1.0967	2.0922	2.6755	2.6486	3.1307	1.7853		1.7918	3.6733	3.0153
H8	1.0985	2.0886	2.6426	3.3542	4.1844	1.7875	1.7918		3.5923	2.4190
H9	3.2787	2.0154	1.0915	2.1002	3.1667	4.0299	3.6733	3.5923		1.7798
H10	2.6209	2.0847	1.1002	2.0992	3.1572	3.5968	3.0153	2.4190	1.7798

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.959	O2	C1	H6	106.059
O2	C1	H7	111.286	O2	C1	H8	110.879
O2	C3	C4	112.777	O2	C3	H9	106.730
O2	C3	H10	111.784	C3	C4	N5	178.529
C4	C3	H9	108.714	C4	C3	H10	108.124
H6	C1	H7	109.541	H6	C1	H8	109.605
H7	C1	H8	109.411	H9	C3	H10	108.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	O	-0.354
3	C	0.041
4	C	0.073
5	N	-0.291
6	H	0.129
7	H	0.124
8	H	0.099
9	H	0.158
10	H	0.144

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

	x	y	z	Total
	2.531	1.235	1.423	3.155
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.192	0.433	0.177
y	0.433	5.832	0.220
z	0.177	0.220	4.667

<r²> (average value of r²) Å²

<r²>	122.905
(<r²>)^1/2	11.086

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: TPSSh/6-311G**

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: TPSSh/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)