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 PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.053342
Energy at 298.15K	-247.058788
HF Energy	-247.053342
Nuclear repulsion energy	156.435079

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3033	11.75
2	A'	2910	2877	56.66
3	A'	2888	2856	27.72
4	A'	2279	2254	0.26
5	A'	1452	1435	8.39
6	A'	1431	1415	6.09
7	A'	1414	1399	0.12
8	A'	1346	1331	26.57
9	A'	1168	1155	21.63
10	A'	1105	1093	150.71
11	A'	957	946	26.54
12	A'	926	916	7.72
13	A'	529	523	1.65
14	A'	363	359	1.61
15	A'	172	170	2.41
16	A"	2959	2926	42.48
17	A"	2908	2876	24.16
18	A"	1432	1416	8.82
19	A"	1204	1190	2.88
20	A"	1132	1119	2.66
21	A"	984	973	1.00
22	A"	359	355	1.16
23	A"	219	216	3.59
24	A"	86	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16644.6 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 16458.1 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.98561	0.08154	0.07755

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.135	-0.380	0.000
O2	-0.733	-0.630	0.000
C3	0.000	0.582	0.000
C4	1.433	0.291	0.000
N5	2.579	0.098	0.000
H6	-2.627	-1.358	0.000
H7	-2.444	0.184	0.899
H8	-2.444	0.184	-0.899
H9	-0.234	1.196	-0.893
H10	-0.234	1.196	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4246	2.3415	3.6309	4.7382	1.0953	1.1051	1.1051	2.6252	2.6252
O2	1.4246		1.4161	2.3537	3.3908	2.0295	2.0974	2.0974	2.0928	2.0928
C3	2.3415	1.4161		1.4626	2.6240	3.2657	2.6340	2.6340	1.1088	1.1088
C4	3.6309	2.3537	1.4626		1.1618	4.3826	3.9814	3.9814	2.0971	2.0971
N5	4.7382	3.3908	2.6240	1.1618		5.4060	5.1033	5.1033	3.1493	3.1493
H6	1.0953	2.0295	3.2657	4.3826	5.4060		1.7945	1.7945	3.6118	3.6118
H7	1.1051	2.0974	2.6340	3.9814	5.1033	1.7945		1.7980	3.0192	2.4300
H8	1.1051	2.0974	2.6340	3.9814	5.1033	1.7945	1.7980		2.4300	3.0192
H9	2.6252	2.0928	1.1088	2.0971	3.1493	3.6118	3.0192	2.4300		1.7856
H10	2.6252	2.0928	1.1088	2.0971	3.1493	3.6118	2.4300	3.0192	1.7856

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.021	O2	C1	H6	106.564
O2	C1	H7	111.389	O2	C1	H8	111.389
O2	C3	C4	109.683	O2	C3	H9	111.387
O2	C3	H10	111.387	C3	C4	N5	178.084
C4	C3	H9	108.506	C4	C3	H10	108.506
H6	C1	H7	109.280	H6	C1	H8	109.280
H7	C1	H8	108.885	H9	C3	H10	107.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.566
2	O	-0.388
3	C	0.073
4	C	0.124
5	N	-0.448
6	H	0.259
7	H	0.240
8	H	0.240
9	H	0.234
10	H	0.234

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

	x	y	z	Total
	-4.389	1.596	0.000	4.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.013	0.583	0.000
y	0.583	-29.823	0.000
z	0.000	0.000	-29.657

Traceless
	x	y	z
x	-7.273	0.583	0.000
y	0.583	3.512	0.000
z	0.000	0.000	3.762

Polar
3z²-r²	7.523
x²-y²	-7.190
xy	0.583
xz	0.000
yz	0.000

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

	x	y	z
x	10.108	0.096	0.000
y	0.096	6.397	0.000
z	0.000	0.000	5.986

<r²> (average value of r²) Å²

<r²>	144.207
(<r²>)^1/2	12.009

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.055463
Energy at 298.15K	-247.060988
HF Energy	-247.055463
Nuclear repulsion energy	159.282533

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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3034	12.25
2	A	3018	2985	2.71
3	A	2980	2947	28.71
4	A	2921	2888	43.78
5	A	2906	2873	28.76
6	A	2259	2234	0.06
7	A	1450	1434	9.67
8	A	1433	1417	8.06
9	A	1418	1402	1.87
10	A	1408	1392	6.26
11	A	1328	1313	10.71
12	A	1258	1244	5.61
13	A	1163	1150	16.71
14	A	1132	1119	3.85
15	A	1097	1085	116.80
16	A	986	975	6.72
17	A	907	897	31.17
18	A	877	868	11.68
19	A	582	575	1.71
20	A	372	367	2.52
21	A	347	343	1.17
22	A	240	238	9.24
23	A	169	168	3.25
24	A	111	110	8.19

Unscaled Zero Point Vibrational Energy (zpe) 16715.0 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 16527.8 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.39585	0.11239	0.09467

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.776	0.137
O2	1.086	0.441	-0.436
C3	-0.071	0.932	0.209
C4	-1.247	0.059	0.038
N5	-2.160	-0.649	-0.099
H6	2.478	-1.036	-0.415
H7	0.833	-1.590	0.034
H8	1.814	-0.641	1.205
H9	-0.292	1.913	-0.236
H10	0.096	1.076	1.295

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4293	2.3689	2.9389	3.7385	1.0953	1.1028	1.1046	3.2907	2.6343
O2	1.4293		1.4130	2.4120	3.4411	2.0303	2.1009	2.0966	2.0258	2.0928
C3	2.3689	1.4130		1.4751	2.6378	3.2808	2.6852	2.6496	1.0992	1.1078
C4	2.9389	2.4120	1.4751		1.1628	3.9095	2.6543	3.3502	2.1042	2.1018
N5	3.7385	3.4411	2.6378	1.1628		4.6652	3.1401	4.1827	3.1738	3.1630
H6	1.0953	2.0303	3.2808	3.9095	4.6652		1.7935	1.7955	4.0500	3.6141
H7	1.1028	2.1009	2.6852	2.6543	3.1401	1.7935		1.7992	3.6891	3.0399
H8	1.1046	2.0966	2.6496	3.3502	4.1827	1.7955	1.7992		3.6098	2.4305
H9	3.2907	2.0258	1.0992	2.1042	3.1738	4.0500	3.6891	3.6098		1.7866
H10	2.6343	2.0928	1.1078	2.1018	3.1630	3.6141	3.0399	2.4305	1.7866

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.902	O2	C1	H6	106.310
O2	C1	H7	111.484	O2	C1	H8	111.018
O2	C3	C4	113.243	O2	C3	H9	106.826
O2	C3	H10	111.672	C3	C4	N5	178.826
C4	C3	H9	108.770	C4	C3	H10	108.081
H6	C1	H7	109.364	H6	C1	H8	109.411
H7	C1	H8	109.194	H9	C3	H10	108.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.568
2	O	-0.402
3	C	0.031
4	C	0.138
5	N	-0.437
6	H	0.246
7	H	0.259
8	H	0.234
9	H	0.285
10	H	0.215

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

	x	y	z	Total
	2.597	1.316	1.338	3.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.815	-5.513	0.554
y	-5.513	-28.581	0.614
z	0.554	0.614	-30.253

Traceless
	x	y	z
x	-7.398	-5.513	0.554
y	-5.513	4.953	0.614
z	0.554	0.614	2.445

Polar
3z²-r²	4.889
x²-y²	-8.234
xy	-5.513
xz	0.554
yz	0.614

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

	x	y	z
x	8.688	0.384	0.160
y	0.384	7.140	0.160
z	0.160	0.160	6.051

<r²> (average value of r²) Å²

<r²>	123.882
(<r²>)^1/2	11.130

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)