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/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.362280
Energy at 298.15K	-247.367784
HF Energy	-247.362280
Nuclear repulsion energy	156.996256

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3021	15.46
2	A'	2981	2877	57.65
3	A'	2969	2866	24.27
4	A'	2340	2258	0.24
5	A'	1514	1462	6.80
6	A'	1497	1445	4.15
7	A'	1475	1424	0.40
8	A'	1401	1352	33.84
9	A'	1214	1172	24.86
10	A'	1130	1090	165.94
11	A'	976	942	30.94
12	A'	942	909	5.84
13	A'	541	522	1.84
14	A'	361	349	1.79
15	A'	176	170	2.46
16	A"	3031	2926	44.89
17	A"	2995	2890	25.84
18	A"	1498	1446	7.33
19	A"	1251	1208	2.84
20	A"	1173	1132	3.78
21	A"	1025	989	1.56
22	A"	368	355	1.40
23	A"	215	207	3.72
24	A"	86	83	0.01

Unscaled Zero Point Vibrational Energy (zpe) 17144.1 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 16547.5 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 TPSSh/aug-cc-pVTZ

A	B	C
0.99054	0.08205	0.07802

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.132	-0.378	0.000
O2	-0.731	-0.621	0.000
C3	0.000	0.586	0.000
C4	1.433	0.286	0.000
N5	2.569	0.087	0.000
H6	-2.615	-1.353	0.000
H7	-2.435	0.181	0.894
H8	-2.435	0.181	-0.894
H9	-0.230	1.192	-0.888
H10	-0.230	1.192	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4226	2.3398	3.6262	4.7241	1.0879	1.0970	1.0970	2.6211	2.6211
O2	1.4226		1.4114	2.3461	3.3749	2.0209	2.0854	2.0854	2.0802	2.0802
C3	2.3398	1.4114		1.4641	2.6171	3.2550	2.6254	2.6254	1.0994	1.0994
C4	3.6262	2.3461	1.4641		1.1534	4.3666	3.9713	3.9713	2.0916	2.0916
N5	4.7241	3.3749	2.6171	1.1534		5.3799	5.0842	5.0842	3.1374	3.1374
H6	1.0879	2.0209	3.2550	4.3666	5.3799		1.7845	1.7845	3.5985	3.5985
H7	1.0970	2.0854	2.6254	3.9713	5.0842	1.7845		1.7881	3.0101	2.4256
H8	1.0970	2.0854	2.6254	3.9713	5.0842	1.7845	1.7881		2.4256	3.0101
H9	2.6211	2.0802	1.0994	2.0916	3.1374	3.5985	3.0101	2.4256		1.7770
H10	2.6211	2.0802	1.0994	2.0916	3.1374	3.5985	2.4256	3.0101	1.7770

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.299	O2	C1	H6	106.455
O2	C1	H7	111.064	O2	C1	H8	111.064
O2	C3	C4	109.333	O2	C3	H9	111.280
O2	C3	H10	111.280	C3	C4	N5	178.074
C4	C3	H9	108.518	C4	C3	H10	108.518
H6	C1	H7	109.517	H6	C1	H8	109.517
H7	C1	H8	109.178	H9	C3	H10	107.826

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.268
2	O	-0.463
3	C	0.309
4	C	0.235
5	N	-0.591
6	H	0.147
7	H	0.163
8	H	0.163
9	H	0.153
10	H	0.153

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

	x	y	z	Total
	-4.469	1.670	0.000	4.771
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	9.644	0.089	0.000
y	0.089	6.123	0.000
z	0.000	0.000	5.728

<r²> (average value of r²) Å²

<r²>	143.215
(<r²>)^1/2	11.967

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.364411
Energy at 298.15K	-247.369999
HF Energy	-247.364411
Nuclear repulsion energy	159.872641

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3025	16.28
2	A	3093	2985	3.69
3	A	3050	2944	32.31
4	A	2990	2886	44.57
5	A	2987	2883	26.45
6	A	2321	2241	0.05
7	A	1513	1460	8.46
8	A	1499	1447	7.19
9	A	1481	1430	3.30
10	A	1473	1421	1.52
11	A	1380	1332	13.93
12	A	1304	1259	5.72
13	A	1207	1165	20.88
14	A	1172	1132	4.08
15	A	1127	1088	129.92
16	A	1024	989	7.84
17	A	925	893	33.72
18	A	890	859	15.92
19	A	592	572	1.37
20	A	371	358	1.56
21	A	355	343	2.22
22	A	243	234	10.34
23	A	170	164	2.89
24	A	112	108	8.72

Unscaled Zero Point Vibrational Energy (zpe) 17207.3 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 16608.5 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 TPSSh/aug-cc-pVTZ

A	B	C
0.39870	0.11306	0.09523

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.566	-0.775	0.137
O2	1.081	0.440	-0.434
C3	-0.070	0.932	0.209
C4	-1.244	0.053	0.036
N5	-2.154	-0.645	-0.097
H6	2.468	-1.029	-0.415
H7	0.832	-1.580	0.034
H8	1.809	-0.635	1.197
H9	-0.291	1.903	-0.236
H10	0.097	1.070	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4270	2.3656	2.9317	3.7297	1.0877	1.0949	1.0965	3.2797	2.6240
O2	1.4270		1.4079	2.4039	3.4286	2.0205	2.0884	2.0846	2.0154	2.0802
C3	2.3656	1.4079		1.4766	2.6309	3.2681	2.6749	2.6387	1.0907	1.0985
C4	2.9317	2.4039	1.4766		1.1543	3.8935	2.6417	3.3384	2.0987	2.0965
N5	3.7297	3.4286	2.6309	1.1543		4.6491	3.1315	4.1690	3.1593	3.1497
H6	1.0877	2.0205	3.2681	3.8935	4.6491		1.7842	1.7856	4.0300	3.5956
H7	1.0949	2.0884	2.6749	2.6417	3.1315	1.7842		1.7893	3.6693	3.0224
H8	1.0965	2.0846	2.6387	3.3384	4.1690	1.7856	1.7893		3.5920	2.4185
H9	3.2797	2.0154	1.0907	2.0987	3.1593	4.0300	3.6693	3.5920		1.7776
H10	2.6240	2.0802	1.0985	2.0965	3.1497	3.5956	3.0224	2.4185	1.7776

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.116	O2	C1	H6	106.141
O2	C1	H7	111.128	O2	C1	H8	110.712
O2	C3	C4	112.870	O2	C3	H9	106.844
O2	C3	H10	111.590	C3	C4	N5	179.299
C4	C3	H9	108.733	C4	C3	H10	108.107
H6	C1	H7	109.666	H6	C1	H8	109.662
H7	C1	H8	109.475	H9	C3	H10	108.587

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.271
2	O	-0.483
3	C	0.293
4	C	0.233
5	N	-0.565
6	H	0.140
7	H	0.188
8	H	0.155
9	H	0.173
10	H	0.137

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

	x	y	z	Total
	2.622	1.305	1.389	3.242
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	8.307	0.365	0.147
y	0.365	6.841	0.141
z	0.147	0.141	5.788

<r²> (average value of r²) Å²

<r²>	123.031
(<r²>)^1/2	11.092

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: TPSSh/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: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)