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-pVDZ

	hartrees
Energy at 0K	-247.303294
Energy at 298.15K	-247.308766
HF Energy	-247.303294
Nuclear repulsion energy	156.288489

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3042	17.89
2	A'	2985	2887	63.68
3	A'	2976	2878	26.26
4	A'	2334	2257	0.22
5	A'	1492	1444	6.50
6	A'	1478	1429	3.78
7	A'	1455	1407	0.34
8	A'	1381	1336	35.17
9	A'	1204	1165	26.94
10	A'	1127	1090	159.49
11	A'	975	943	27.71
12	A'	944	913	8.22
13	A'	534	516	1.49
14	A'	364	352	1.59
15	A'	173	168	2.43
16	A"	3043	2944	48.22
17	A"	3010	2912	29.94
18	A"	1477	1429	7.00
19	A"	1236	1195	2.71
20	A"	1160	1122	3.64
21	A"	1013	980	1.65
22	A"	358	347	1.29
23	A"	213	206	3.72
24	A"	83	81	0.02

Unscaled Zero Point Vibrational Energy (zpe) 17079.0 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 16520.6 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-pVDZ

A	B	C
0.97763	0.08146	0.07744

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.140	-0.370	0.000
O2	-0.735	-0.620	0.000
C3	0.000	0.591	0.000
C4	1.436	0.281	0.000
N5	2.582	0.074	0.000
H6	-2.625	-1.352	0.000
H7	-2.442	0.192	0.900
H8	-2.442	0.192	-0.900
H9	-0.228	1.199	-0.895
H10	-0.228	1.199	0.895

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4273	2.3464	3.6355	4.7430	1.0943	1.1036	1.1036	2.6305	2.6305
O2	1.4273		1.4167	2.3509	3.3888	2.0264	2.0940	2.0940	2.0895	2.0895
C3	2.3464	1.4167		1.4695	2.6329	3.2655	2.6334	2.6334	1.1056	1.1056
C4	3.6355	2.3509	1.4695		1.1638	4.3769	3.9828	3.9828	2.1010	2.1010
N5	4.7430	3.3888	2.6329	1.1638		5.3984	5.1055	5.1055	3.1560	3.1560
H6	1.0943	2.0264	3.2655	4.3769	5.3984		1.7964	1.7964	3.6124	3.6124
H7	1.1036	2.0940	2.6334	3.9828	5.1055	1.7964		1.8004	3.0230	2.4323
H8	1.1036	2.0940	2.6334	3.9828	5.1055	1.7964	1.8004		2.4323	3.0230
H9	2.6305	2.0895	1.1056	2.1010	3.1560	3.6124	3.0230	2.4323		1.7897
H10	2.6305	2.0895	1.1056	2.1010	3.1560	3.6124	2.4323	3.0230	1.7897

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.184	O2	C1	H6	106.199
O2	C1	H7	111.013	O2	C1	H8	111.013
O2	C3	C4	109.069	O2	C3	H9	111.276
O2	C3	H10	111.276	C3	C4	N5	178.015
C4	C3	H9	108.534	C4	C3	H10	108.534
H6	C1	H7	109.627	H6	C1	H8	109.627
H7	C1	H8	109.312	H9	C3	H10	108.073

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.742
2	O	-0.582
3	C	0.916
4	C	-0.121
5	N	-0.265
6	H	-0.290
7	H	-0.076
8	H	-0.076
9	H	-0.124
10	H	-0.124

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

	x	y	z	Total
	-4.468	1.701	0.000	4.781
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	9.761	0.072	0.000
y	0.072	6.139	0.000
z	0.000	0.000	5.735

<r²> (average value of r²) Å²

<r²>	144.220
(<r²>)^1/2	12.009

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-247.305494
Energy at 298.15K	-247.311048
HF Energy	-247.305494
Nuclear repulsion energy	159.144515

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3045	18.85
2	A	3109	3007	4.67
3	A	3061	2961	36.20
4	A	2994	2896	40.96
5	A	2991	2893	37.22
6	A	2314	2238	0.03
7	A	1490	1442	8.53
8	A	1478	1430	7.50
9	A	1462	1414	2.70
10	A	1453	1405	1.07
11	A	1359	1315	14.23
12	A	1291	1248	5.85
13	A	1197	1158	24.81
14	A	1159	1121	4.64
15	A	1124	1087	123.33
16	A	1014	981	7.73
17	A	925	895	33.44
18	A	890	861	14.93
19	A	586	567	1.44
20	A	373	360	2.43
21	A	347	336	1.20
22	A	240	232	10.22
23	A	166	161	3.02
24	A	109	105	8.53

Unscaled Zero Point Vibrational Energy (zpe) 17139.3 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 16578.8 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 TPSSh/aug-cc-pVDZ

A	B	C
0.39462	0.11223	0.09446

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.781	0.137
O2	1.087	0.440	-0.435
C3	-0.067	0.937	0.210
C4	-1.246	0.057	0.036
N5	-2.165	-0.647	-0.097
H6	2.481	-1.031	-0.412
H7	0.830	-1.591	0.021
H8	1.802	-0.644	1.207
H9	-0.285	1.913	-0.242
H10	0.100	1.076	1.293

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4315	2.3729	2.9381	3.7428	1.0944	1.1016	1.1032	3.2915	2.6345
O2	1.4315		1.4125	2.4114	3.4459	2.0267	2.0975	2.0930	2.0224	2.0895
C3	2.3729	1.4125		1.4821	2.6470	3.2792	2.6894	2.6433	1.0969	1.1048
C4	2.9381	2.4114	1.4821		1.1649	3.9088	2.6512	3.3397	2.1084	2.1051
N5	3.7428	3.4459	2.6470	1.1649		4.6727	3.1430	4.1757	3.1791	3.1671
H6	1.0944	2.0267	3.2792	3.9088	4.6727		1.7960	1.7971	4.0432	3.6080
H7	1.1016	2.0975	2.6894	2.6512	3.1430	1.7960		1.8013	3.6865	3.0438
H8	1.1032	2.0930	2.6433	3.3397	4.1757	1.7971	1.8013		3.6045	2.4216
H9	3.2915	2.0224	1.0969	2.1084	3.1791	4.0432	3.6865	3.6045		1.7902
H10	2.6345	2.0895	1.1048	2.1051	3.1671	3.6080	3.0438	2.4216	1.7902

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.093	O2	C1	H6	105.947
O2	C1	H7	111.129	O2	C1	H8	110.662
O2	C3	C4	112.808	O2	C3	H9	106.720
O2	C3	H10	111.624	C3	C4	N5	179.269
C4	C3	H9	108.755	C4	C3	H10	108.038
H6	C1	H7	109.744	H6	C1	H8	109.726
H7	C1	H8	109.571	H9	C3	H10	108.799

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.763
2	O	-0.574
3	C	0.897
4	C	0.021
5	N	-0.314
6	H	-0.283
7	H	-0.096
8	H	-0.089
9	H	-0.244
10	H	-0.081

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

	x	y	z	Total
	2.619	1.301	1.389	3.237
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	8.396	0.393	0.152
y	0.393	6.895	0.147
z	0.152	0.147	5.811

<r²> (average value of r²) Å²

<r²>	123.926
(<r²>)^1/2	11.132

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: TPSSh/aug-cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)