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 wB97X-D/STO-3G

	hartrees
Energy at 0K	-244.026857
Energy at 298.15K	-244.032224
HF Energy	-244.026857
Nuclear repulsion energy	153.201781

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 wB97X-D/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3488	0.94
2	A'	3277	3277	9.31
3	A'	3268	3268	4.00
4	A'	2437	2437	25.51
5	A'	1680	1680	6.05
6	A'	1646	1646	1.57
7	A'	1605	1605	6.17
8	A'	1478	1478	37.18
9	A'	1279	1279	4.07
10	A'	1235	1235	20.98
11	A'	1046	1046	3.25
12	A'	987	987	6.34
13	A'	551	551	0.57
14	A'	418	418	0.81
15	A'	177	177	1.52
16	A"	3424	3424	7.52
17	A"	3361	3361	1.68
18	A"	1658	1658	6.38
19	A"	1300	1300	1.61
20	A"	1203	1203	2.11
21	A"	1063	1063	0.64
22	A"	374	374	0.93
23	A"	255	255	2.55
24	A"	92	92	0.02

Unscaled Zero Point Vibrational Energy (zpe) 18650.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18650.8 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 wB97X-D/STO-3G

A	B	C
0.91186	0.07908	0.07488

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.174	-0.285	0.000
O2	-0.759	-0.660	0.000
C3	0.000	0.597	0.000
C4	1.466	0.261	0.000
N5	2.629	0.005	0.000
H6	-2.746	-1.229	0.000
H7	-2.452	0.303	0.900
H8	-2.452	0.303	-0.900
H9	-0.221	1.218	-0.900
H10	-0.221	1.218	0.900

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4641	2.3457	3.6810	4.8119	1.1041	1.1099	1.1099	2.6236	2.6236
O2	1.4641		1.4680	2.4084	3.4528	2.0667	2.1453	2.1453	2.1515	2.1515
C3	2.3457	1.4680		1.5044	2.6952	3.2972	2.6279	2.6279	1.1162	1.1162
C4	3.6810	2.4084	1.5044		1.1908	4.4679	4.0202	4.0202	2.1389	2.1389
N5	4.8119	3.4528	2.6952	1.1908		5.5148	5.1686	5.1686	3.2262	3.2262
H6	1.1041	2.0667	3.2972	4.4679	5.5148		1.8008	1.8008	3.6297	3.6297
H7	1.1099	2.1453	2.6279	4.0202	5.1686	1.8008		1.7997	3.0089	2.4111
H8	1.1099	2.1453	2.6279	4.0202	5.1686	1.8008	1.7997		2.4111	3.0089
H9	2.6236	2.1515	1.1162	2.1389	3.2262	3.6297	3.0089	2.4111		1.8003
H10	2.6236	2.1515	1.1162	2.1389	3.2262	3.6297	2.4111	3.0089	1.8003

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	106.258	O2	C1	H6	106.324
O2	C1	H7	112.183	O2	C1	H8	112.183
O2	C3	C4	108.230	O2	C3	H9	112.004
O2	C3	H10	112.004	C3	C4	N5	179.535
C4	C3	H9	108.502	C4	C3	H10	108.502
H6	C1	H7	108.860	H6	C1	H8	108.860
H7	C1	H8	108.334	H9	C3	H10	107.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	O	-0.172
3	C	-0.042
4	C	0.066
5	N	-0.172
6	H	0.094
7	H	0.077
8	H	0.077
9	H	0.101
10	H	0.101

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

	x	y	z	Total
	-3.471	1.688	0.000	3.859
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.309	0.349	0.000
y	0.349	-27.039	0.000
z	0.000	0.000	-26.835

Traceless
	x	y	z
x	-6.372	0.349	0.000
y	0.349	3.034	0.000
z	0.000	0.000	3.339

Polar
3z²-r²	6.678
x²-y²	-6.271
xy	0.349
xz	0.000
yz	0.000

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

	x	y	z
x	5.173	0.012	0.000
y	0.012	2.400	0.000
z	0.000	0.000	2.047

<r²> (average value of r²) Å²

<r²>	146.486
(<r²>)^1/2	12.103

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-244.029468
Energy at 298.15K	-244.034921
HF Energy	-244.029468
Nuclear repulsion energy	156.048748

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 wB97X-D/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3490	3490	0.53
2	A	3429	3429	5.02
3	A	3420	3420	2.42
4	A	3293	3293	2.35
5	A	3280	3280	6.51
6	A	2421	2421	25.85
7	A	1680	1680	7.32
8	A	1658	1658	6.00
9	A	1619	1619	4.24
10	A	1604	1604	1.54
11	A	1464	1464	24.73
12	A	1378	1378	3.21
13	A	1259	1259	3.63
14	A	1245	1245	28.30
15	A	1206	1206	1.86
16	A	1075	1075	0.92
17	A	996	996	6.85
18	A	918	918	17.36
19	A	605	605	0.50
20	A	434	434	1.61
21	A	364	364	0.49
22	A	266	266	4.52
23	A	183	183	3.64
24	A	121	121	5.83

Unscaled Zero Point Vibrational Energy (zpe) 18703.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18703.7 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 wB97X-D/STO-3G

A	B	C
0.38130	0.10754	0.09133

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	-0.804	0.148
O2	1.138	0.453	-0.477
C3	-0.039	0.935	0.238
C4	-1.269	0.068	0.044
N5	-2.223	-0.627	-0.117
H6	2.464	-1.132	-0.395
H7	0.786	-1.594	0.065
H8	1.811	-0.670	1.220
H9	-0.259	1.945	-0.169
H10	0.138	1.030	1.335

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4657	2.3648	2.9627	3.7964	1.1039	1.1093	1.1095	3.3119	2.6068
O2	1.4657		1.4592	2.4929	3.5485	2.0674	2.1463	2.1432	2.0674	2.1484
C3	2.3648	1.4592		1.5176	2.7088	3.3071	2.6663	2.6394	1.1104	1.1154
C4	2.9627	2.4929	1.5176		1.1912	3.9457	2.6432	3.3790	2.1421	2.1381
N5	3.7964	3.5485	2.7088	1.1912		4.7221	3.1653	4.2501	3.2367	3.2292
H6	1.1039	2.0674	3.3071	3.9457	4.7221		1.8005	1.8021	4.1147	3.6157
H7	1.1093	2.1463	2.6663	2.6432	3.1653	1.8005		1.8003	3.6975	2.9863
H8	1.1095	2.1432	2.6394	3.3790	4.2501	1.8021	1.8003		3.6131	2.3879
H9	3.3119	2.0674	1.1104	2.1421	3.2367	4.1147	3.6975	3.6131		1.8046
H10	2.6068	2.1484	1.1154	2.1381	3.2292	3.6157	2.9863	2.3879	1.8046

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.897	O2	C1	H6	106.281
O2	C1	H7	112.184	O2	C1	H8	111.921
O2	C3	C4	113.725	O2	C3	H9	106.345
O2	C3	H10	112.438	C3	C4	N5	178.989
C4	C3	H9	108.193	C4	C3	H10	107.607
H6	C1	H7	108.888	H6	C1	H8	109.014
H7	C1	H8	108.463	H9	C3	H10	108.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	O	-0.171
3	C	-0.041
4	C	0.049
5	N	-0.178
6	H	0.094
7	H	0.085
8	H	0.077
9	H	0.116
10	H	0.101

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

	x	y	z	Total
	2.040	0.914	1.314	2.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.494	-4.392	0.492
y	-4.392	-26.287	0.448
z	0.492	0.448	-27.229

Traceless
	x	y	z
x	-6.736	-4.392	0.492
y	-4.392	4.075	0.448
z	0.492	0.448	2.661

Polar
3z²-r²	5.322
x²-y²	-7.207
xy	-4.392
xz	0.492
yz	0.448

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

	x	y	z
x	4.151	0.251	0.104
y	0.251	3.098	0.108
z	0.104	0.108	2.152

<r²> (average value of r²) Å²

<r²>	125.924
(<r²>)^1/2	11.222

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/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: wB97X-D/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)