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 PBE1PBE/STO-3G

	hartrees
Energy at 0K	-243.821688
Energy at 298.15K	-243.827056
HF Energy	-243.821688
Nuclear repulsion energy	153.540421

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3086	1.11
2	A'	3285	2898	10.27
3	A'	3274	2888	5.57
4	A'	2440	2152	21.71
5	A'	1683	1485	6.55
6	A'	1647	1453	2.25
7	A'	1600	1411	6.03
8	A'	1469	1296	32.92
9	A'	1276	1126	3.43
10	A'	1236	1091	24.23
11	A'	1049	926	3.64
12	A'	992	875	4.51
13	A'	555	489	0.57
14	A'	412	364	0.74
15	A'	177	156	1.43
16	A"	3432	3028	8.02
17	A"	3365	2968	1.81
18	A"	1656	1461	6.88
19	A"	1292	1140	1.63
20	A"	1202	1061	1.96
21	A"	1065	940	0.42
22	A"	379	334	0.73
23	A"	252	222	2.54
24	A"	94	83	0.03

Unscaled Zero Point Vibrational Energy (zpe) 18665.4 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 16464.7 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 PBE1PBE/STO-3G

A	B	C
0.91535	0.07949	0.07527

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.167	-0.284	0.000
O2	-0.756	-0.660	0.000
C3	0.000	0.594	0.000
C4	1.460	0.262	0.000
N5	2.624	0.006	0.000
H6	-2.739	-1.228	0.000
H7	-2.446	0.302	0.898
H8	-2.446	0.302	-0.898
H9	-0.222	1.216	-0.899
H10	-0.222	1.216	0.899

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4600	2.3383	3.6684	4.8000	1.1029	1.1087	1.1087	2.6160	2.6160
O2	1.4600		1.4646	2.4010	3.4456	2.0620	2.1420	2.1420	2.1484	2.1484
C3	2.3383	1.4646		1.4975	2.6889	3.2892	2.6218	2.6218	1.1156	1.1156
C4	3.6684	2.4010	1.4975		1.1914	4.4555	4.0083	4.0083	2.1328	2.1328
N5	4.8000	3.4456	2.6889	1.1914		5.5030	5.1572	5.1572	3.2205	3.2205
H6	1.1029	2.0620	3.2892	4.4555	5.5030		1.7983	1.7983	3.6215	3.6215
H7	1.1087	2.1420	2.6218	4.0083	5.1572	1.7983		1.7968	3.0016	2.4042
H8	1.1087	2.1420	2.6218	4.0083	5.1572	1.7983	1.7968		2.4042	3.0016
H9	2.6160	2.1484	1.1156	2.1328	3.2205	3.6215	3.0016	2.4042		1.7971
H10	2.6160	2.1484	1.1156	2.1328	3.2205	3.6215	2.4042	3.0016	1.7971

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	106.173	O2	C1	H6	106.302
O2	C1	H7	112.281	O2	C1	H8	112.281
O2	C3	C4	108.293	O2	C3	H9	112.034
O2	C3	H10	112.034	C3	C4	N5	179.577
C4	C3	H9	108.531	C4	C3	H10	108.531
H6	C1	H7	108.807	H6	C1	H8	108.807
H7	C1	H8	108.257	H9	C3	H10	107.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	O	-0.166
3	C	-0.056
4	C	0.067
5	N	-0.172
6	H	0.098
7	H	0.080
8	H	0.080
9	H	0.105
10	H	0.105

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

	x	y	z	Total
	-3.469	1.673	0.000	3.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.214	0.335	0.000
y	0.335	-26.981	0.000
z	0.000	0.000	-26.799

Traceless
	x	y	z
x	-6.324	0.335	0.000
y	0.335	3.026	0.000
z	0.000	0.000	3.298

Polar
3z²-r²	6.597
x²-y²	-6.234
xy	0.335
xz	0.000
yz	0.000

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

	x	y	z
x	5.153	0.008	0.000
y	0.008	2.380	0.000
z	0.000	0.000	2.025

<r²> (average value of r²) Å²

<r²>	145.805
(<r²>)^1/2	12.075

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-243.824296
Energy at 298.15K	-243.829737
HF Energy	-243.824296
Nuclear repulsion energy	156.409577

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3089	0.62
2	A	3442	3036	5.43
3	A	3429	3024	2.57
4	A	3302	2913	2.76
5	A	3291	2903	7.29
6	A	2421	2136	21.43
7	A	1679	1481	7.55
8	A	1655	1460	6.37
9	A	1613	1423	4.45
10	A	1597	1409	1.75
11	A	1455	1284	20.50
12	A	1374	1212	3.98
13	A	1256	1108	2.69
14	A	1243	1097	31.21
15	A	1201	1059	1.60
16	A	1074	947	1.07
17	A	1000	882	7.01
18	A	928	818	13.94
19	A	609	537	0.52
20	A	426	376	1.57
21	A	367	323	0.46
22	A	261	231	4.56
23	A	180	159	3.39
24	A	121	107	5.79

Unscaled Zero Point Vibrational Energy (zpe) 18711.6 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 16505.5 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 PBE1PBE/STO-3G

A	B	C
0.38251	0.10823	0.09187

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.554	-0.803	0.148
O2	1.136	0.451	-0.476
C3	-0.039	0.933	0.237
C4	-1.263	0.070	0.046
N5	-2.216	-0.627	-0.118
H6	2.449	-1.139	-0.402
H7	0.774	-1.587	0.076
H8	1.817	-0.668	1.216
H9	-0.258	1.942	-0.171
H10	0.139	1.032	1.332

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4618	2.3579	2.9511	3.7835	1.1027	1.1079	1.1083	3.3046	2.6020
O2	1.4618		1.4564	2.4850	3.5394	2.0630	2.1424	2.1398	2.0639	2.1450
C3	2.3579	1.4564		1.5100	2.7017	3.3000	2.6530	2.6397	1.1097	1.1146
C4	2.9511	2.4850	1.5100		1.1919	3.9295	2.6264	3.3767	2.1357	2.1322
N5	3.7835	3.5394	2.7017	1.1919		4.7014	3.1467	4.2485	3.2302	3.2254
H6	1.1027	2.0630	3.3000	3.9295	4.7014		1.7982	1.7997	4.1075	3.6128
H7	1.1079	2.1424	2.6530	2.6264	3.1467	1.7982		1.7978	3.6851	2.9730
H8	1.1083	2.1398	2.6397	3.3767	4.2485	1.7997	1.7978		3.6113	2.3911
H9	3.3046	2.0639	1.1097	2.1357	3.2302	4.1075	3.6851	3.6113		1.8018
H10	2.6020	2.1450	1.1146	2.1322	3.2254	3.6128	2.9730	2.3911	1.8018

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.803	O2	C1	H6	106.268
O2	C1	H7	112.229	O2	C1	H8	111.996
O2	C3	C4	113.787	O2	C3	H9	106.295
O2	C3	H10	112.404	C3	C4	N5	178.791
C4	C3	H9	108.252	C4	C3	H10	107.706
H6	C1	H7	108.863	H6	C1	H8	108.967
H7	C1	H8	108.424	H9	C3	H10	108.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	O	-0.166
3	C	-0.055
4	C	0.050
5	N	-0.178
6	H	0.098
7	H	0.089
8	H	0.081
9	H	0.120
10	H	0.106

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

	x	y	z	Total
	2.048	0.921	1.300	2.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.386	-4.338	0.476
y	-4.338	-26.226	0.442
z	0.476	0.442	-27.182

Traceless
	x	y	z
x	-6.682	-4.338	0.476
y	-4.338	4.058	0.442
z	0.476	0.442	2.624

Polar
3z²-r²	5.249
x²-y²	-7.160
xy	-4.338
xz	0.476
yz	0.442

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

	x	y	z
x	4.148	0.253	0.105
y	0.253	3.076	0.109
z	0.105	0.109	2.136

<r²> (average value of r²) Å²

<r²>	125.270
(<r²>)^1/2	11.192

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBE1PBE/STO-3G

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: PBE1PBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)