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/CEP-31G

	hartrees
Energy at 0K	-45.716280
Energy at 298.15K	-45.721756
HF Energy	-45.716280
Nuclear repulsion energy	83.825302

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3208	35.60
2	A'	3039	3039	70.69
3	A'	3029	3029	77.34
4	A'	2315	2315	0.39
5	A'	1531	1531	8.70
6	A'	1515	1515	8.38
7	A'	1497	1497	0.17
8	A'	1436	1436	29.39
9	A'	1216	1216	28.14
10	A'	1144	1144	122.39
11	A'	974	974	0.97
12	A'	943	943	36.99
13	A'	535	535	0.77
14	A'	366	366	2.10
15	A'	178	178	1.01
16	A"	3116	3116	75.57
17	A"	3092	3092	59.65
18	A"	1512	1512	14.41
19	A"	1265	1265	0.69
20	A"	1169	1169	1.69
21	A"	1036	1036	2.64
22	A"	370	370	0.14
23	A"	205	205	6.90
24	A"	87	87	1.24

Unscaled Zero Point Vibrational Energy (zpe) 17388.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17388.9 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/CEP-31G

A	B	C
0.93614	0.07888	0.07486

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	-0.410	0.000
O2	-0.739	-0.621	0.000
C3	0.000	0.623	0.000
C4	1.458	0.304	0.000
N5	2.619	0.077	0.000
H6	-2.629	-1.407	0.000
H7	-2.500	0.141	0.903
H8	-2.500	0.141	-0.903
H9	-0.230	1.225	-0.898
H10	-0.230	1.225	0.898

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4565	2.4122	3.7074	4.8239	1.0938	1.1049	1.1049	2.6988	2.6988
O2	1.4565		1.4472	2.3840	3.4301	2.0468	2.1207	2.1207	2.1156	2.1156
C3	2.4122	1.4472		1.4925	2.6755	3.3216	2.7013	2.7013	1.1054	1.1054
C4	3.7074	2.3840	1.4925		1.1832	4.4308	4.0629	4.0629	2.1222	2.1222
N5	4.8239	3.4301	2.6755	1.1832		5.4540	5.1986	5.1986	3.2003	3.2003
H6	1.0938	2.0468	3.3216	4.4308	5.4540		1.7968	1.7968	3.6732	3.6732
H7	1.1049	2.1207	2.7013	4.0629	5.1986	1.7968		1.8055	3.0939	2.5159
H8	1.1049	2.1207	2.7013	4.0629	5.1986	1.7968	1.8055		2.5159	3.0939
H9	2.6988	2.1156	1.1054	2.1222	3.2003	3.6732	3.0939	2.5159		1.7959
H10	2.6988	2.1156	1.1054	2.1222	3.2003	3.6732	2.5159	3.0939	1.7959

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.356	O2	C1	H6	105.882
O2	C1	H7	111.036	O2	C1	H8	111.036
O2	C3	C4	108.372	O2	C3	H9	111.247
O2	C3	H10	111.247	C3	C4	N5	178.728
C4	C3	H9	108.631	C4	C3	H10	108.631
H6	C1	H7	109.619	H6	C1	H8	109.619
H7	C1	H8	109.579	H9	C3	H10	108.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.318
2	O	-0.264
3	C	-0.235
4	C	-0.439
5	N	0.409
6	H	0.222
7	H	0.147
8	H	0.147
9	H	0.164
10	H	0.164

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

	x	y	z	Total
	-4.972	2.431	0.000	5.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.855	0.642	0.000
y	0.642	-29.295	0.000
z	0.000	0.000	-28.841

Traceless
	x	y	z
x	-6.786	0.642	0.000
y	0.642	3.053	0.000
z	0.000	0.000	3.733

Polar
3z²-r²	7.467
x²-y²	-6.560
xy	0.642
xz	0.000
yz	0.000

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

	x	y	z
x	8.011	0.065	0.000
y	0.065	4.495	0.000
z	0.000	0.000	4.067

<r²> (average value of r²) Å²

<r²>	117.382
(<r²>)^1/2	10.834

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-45.720045
Energy at 298.15K	-45.725673
HF Energy	-45.720045
Nuclear repulsion energy	85.311977

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3211	37.30
2	A	3183	3183	12.05
3	A	3124	3124	69.86
4	A	3063	3063	58.23
5	A	3034	3034	72.33
6	A	2291	2291	0.01
7	A	1526	1526	18.51
8	A	1517	1517	12.21
9	A	1510	1510	3.46
10	A	1499	1499	2.41
11	A	1412	1412	10.72
12	A	1311	1311	5.44
13	A	1217	1217	26.15
14	A	1176	1176	7.12
15	A	1152	1152	98.47
16	A	1045	1045	7.46
17	A	922	922	42.64
18	A	889	889	20.30
19	A	590	590	2.18
20	A	383	383	4.53
21	A	363	363	1.54
22	A	252	252	15.42
23	A	180	180	3.68
24	A	119	119	12.67

Unscaled Zero Point Vibrational Energy (zpe) 17483.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17483.6 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 wB97X-D/CEP-31G

A	B	C
0.38023	0.10860	0.09100

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.602	-0.798	0.137
O2	1.108	0.453	-0.428
C3	-0.079	0.963	0.209
C4	-1.269	0.056	0.034
N5	-2.198	-0.667	-0.097
H6	2.530	-1.020	-0.399
H7	0.878	-1.616	-0.018
H8	1.810	-0.685	1.216
H9	-0.292	1.927	-0.265
H10	0.075	1.115	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4585	2.4358	2.9971	3.8095	1.0941	1.1032	1.1048	3.3430	2.7069
O2	1.4585		1.4409	2.4539	3.5062	2.0473	2.1211	2.1191	2.0399	2.1131
C3	2.4358	1.4409		1.5063	2.6905	3.3331	2.7599	2.7019	1.0954	1.1046
C4	2.9971	2.4539	1.5063		1.1842	3.9719	2.7213	3.3803	2.1319	2.1242
N5	3.8095	3.5062	2.6905	1.1842		4.7505	3.2198	4.2176	3.2231	3.2052
H6	1.0941	2.0473	3.3331	3.9719	4.7505		1.7967	1.7995	4.0827	3.6669
H7	1.1032	2.1211	2.7599	2.7213	3.2198	1.7967		1.8049	3.7391	3.1337
H8	1.1048	2.1191	2.7019	3.3803	4.2176	1.7995	1.8049		3.6658	2.5016
H9	3.3430	2.0399	1.0954	2.1319	3.2231	4.0827	3.7391	3.6658		1.7943
H10	2.7069	2.1131	1.1046	2.1242	3.2052	3.6669	3.1337	2.5016	1.7943

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.299	O2	C1	H6	105.770
O2	C1	H7	111.028	O2	C1	H8	110.768
O2	C3	C4	112.721	O2	C3	H9	106.280
O2	C3	H10	111.544	C3	C4	N5	179.357
C4	C3	H9	109.034	C4	C3	H10	107.912
H6	C1	H7	109.704	H6	C1	H8	109.847
H7	C1	H8	109.655	H9	C3	H10	109.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.379
2	O	-0.252
3	C	-0.148
4	C	-0.565
5	N	0.405
6	H	0.216
7	H	0.180
8	H	0.156
9	H	0.230
10	H	0.157

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

	x	y	z	Total
	2.459	1.055	1.928	3.298
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.048	-6.904	1.193
y	-6.904	-27.780	0.877
z	1.193	0.877	-29.696

Traceless
	x	y	z
x	-8.309	-6.904	1.193
y	-6.904	5.592	0.877
z	1.193	0.877	2.718

Polar
3z²-r²	5.436
x²-y²	-9.267
xy	-6.904
xz	1.193
yz	0.877

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

	x	y	z
x	6.696	0.539	0.136
y	0.539	5.400	0.201
z	0.136	0.201	4.155

<r²> (average value of r²) Å²

<r²>	102.052
(<r²>)^1/2	10.102

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/CEP-31G

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/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)