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-121G

	hartrees
Energy at 0K	-45.727959
Energy at 298.15K	-45.733458
HF Energy	-45.727959
Nuclear repulsion energy	84.123969

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3166	24.57
2	A'	2991	2991	59.05
3	A'	2981	2981	60.01
4	A'	2295	2295	0.70
5	A'	1533	1533	7.74
6	A'	1517	1517	9.71
7	A'	1491	1491	0.05
8	A'	1431	1431	28.67
9	A'	1214	1214	28.87
10	A'	1140	1140	137.91
11	A'	968	968	6.42
12	A'	942	942	33.51
13	A'	535	535	0.73
14	A'	365	365	1.84
15	A'	176	176	1.18
16	A"	3072	3072	65.92
17	A"	3044	3044	39.60
18	A"	1510	1510	13.12
19	A"	1264	1264	1.77
20	A"	1169	1169	2.79
21	A"	1033	1033	3.23
22	A"	363	363	0.17
23	A"	205	205	6.95
24	A"	87	87	0.70

Unscaled Zero Point Vibrational Energy (zpe) 17246.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17246.8 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/CEP-121G

A	B	C
0.94611	0.07941	0.07538

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.171	-0.431	0.000
O2	-0.730	-0.630	0.000
C3	0.000	0.619	0.000
C4	1.450	0.319	0.000
N5	2.606	0.108	0.000
H6	-2.612	-1.427	0.000
H7	-2.495	0.115	0.899
H8	-2.495	0.115	-0.899
H9	-0.237	1.217	-0.893
H10	-0.237	1.217	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4550	2.4114	3.6978	4.8077	1.0899	1.1001	1.1001	2.6930	2.6930
O2	1.4550		1.4460	2.3772	3.4167	2.0439	2.1159	2.1159	2.1097	2.1097
C3	2.4114	1.4460		1.4805	2.6557	3.3177	2.6989	2.6989	1.1012	1.1012
C4	3.6978	2.3772	1.4805		1.1754	4.4211	4.0507	4.0507	2.1098	2.1098
N5	4.8077	3.4167	2.6557	1.1754		5.4391	5.1794	5.1794	3.1802	3.1802
H6	1.0899	2.0439	3.3177	4.4211	5.4391		1.7893	1.7893	3.6645	3.6645
H7	1.1001	2.1159	2.6989	4.0507	5.1794	1.7893		1.7972	3.0855	2.5118
H8	1.1001	2.1159	2.6989	4.0507	5.1794	1.7893	1.7972		2.5118	3.0855
H9	2.6930	2.1097	1.1012	2.1098	3.1802	3.6645	3.0855	2.5118		1.7869
H10	2.6930	2.1097	1.1012	2.1098	3.1802	3.6645	2.5118	3.0855	1.7869

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.455	O2	C1	H6	105.975
O2	C1	H7	111.049	O2	C1	H8	111.049
O2	C3	C4	108.641	O2	C3	H9	111.116
O2	C3	H10	111.116	C3	C4	N5	178.660
C4	C3	H9	108.728	C4	C3	H10	108.728
H6	C1	H7	109.579	H6	C1	H8	109.579
H7	C1	H8	109.541	H9	C3	H10	108.453

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.336
2	O	-0.275
3	C	-0.226
4	C	-0.252
5	N	0.205
6	H	0.201
7	H	0.158
8	H	0.158
9	H	0.183
10	H	0.183

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

	x	y	z	Total
	-4.832	2.211	0.000	5.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.889	0.698	0.000
y	0.698	-29.459	0.000
z	0.000	0.000	-29.173

Traceless
	x	y	z
x	-6.572	0.698	0.000
y	0.698	3.072	0.000
z	0.000	0.000	3.501

Polar
3z²-r²	7.001
x²-y²	-6.430
xy	0.698
xz	0.000
yz	0.000

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

	x	y	z
x	8.393	0.079	0.000
y	0.079	4.986	0.000
z	0.000	0.000	4.545

<r²> (average value of r²) Å²

<r²>	116.836
(<r²>)^1/2	10.809

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G

	hartrees
Energy at 0K	-45.731289
Energy at 298.15K	-45.736935
HF Energy	-45.731289
Nuclear repulsion energy	85.636255

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3169	24.94
2	A	3135	3135	8.86
3	A	3085	3085	52.82
4	A	3011	3011	45.63
5	A	2988	2988	58.35
6	A	2274	2274	0.08
7	A	1526	1526	15.12
8	A	1517	1517	15.12
9	A	1509	1509	2.77
10	A	1495	1495	0.92
11	A	1408	1408	10.66
12	A	1312	1312	5.00
13	A	1214	1214	22.17
14	A	1174	1174	8.08
15	A	1145	1145	111.02
16	A	1040	1040	7.67
17	A	920	920	40.44
18	A	886	886	20.83
19	A	591	591	2.29
20	A	381	381	4.32
21	A	358	358	1.25
22	A	249	249	15.21
23	A	177	177	3.56
24	A	118	118	11.44

Unscaled Zero Point Vibrational Energy (zpe) 17339.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17339.8 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/CEP-121G

A	B	C
0.38050	0.10995	0.09194

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

Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.598	-0.794	0.137
O2	1.100	0.454	-0.428
C3	-0.088	0.962	0.208
C4	-1.265	0.057	0.035
N5	-2.177	-0.674	-0.098
H6	2.525	-1.012	-0.392
H7	0.880	-1.611	-0.019
H8	1.800	-0.680	1.213
H9	-0.302	1.923	-0.262
H10	0.069	1.117	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4580	2.4354	2.9886	3.7839	1.0899	1.0982	1.1000	3.3396	2.7037
O2	1.4580		1.4408	2.4426	3.4815	2.0450	2.1164	2.1140	2.0378	2.1078
C3	2.4354	1.4408		1.4939	2.6701	3.3298	2.7582	2.6963	1.0915	1.1006
C4	2.9886	2.4426	1.4939		1.1764	3.9614	2.7183	3.3651	2.1207	2.1140
N5	3.7839	3.4815	2.6701	1.1764		4.7234	3.1986	4.1871	3.2075	3.1889
H6	1.0899	2.0450	3.3298	3.9614	4.7234		1.7895	1.7919	4.0776	3.6582
H7	1.0982	2.1164	2.7582	2.7183	3.1986	1.7895		1.7969	3.7345	3.1313
H8	1.1000	2.1140	2.6963	3.3651	4.1871	1.7919	1.7969		3.6564	2.4963
H9	3.3396	2.0378	1.0915	2.1207	3.2075	4.0776	3.7345	3.6564		1.7842
H10	2.7037	2.1078	1.1006	2.1140	3.1889	3.6582	3.1313	2.4963	1.7842

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.311	O2	C1	H6	105.859
O2	C1	H7	110.995	O2	C1	H8	110.694
O2	C3	C4	112.668	O2	C3	H9	106.351
O2	C3	H10	111.368	C3	C4	N5	178.806
C4	C3	H9	109.240	C4	C3	H10	108.181
H6	C1	H7	109.738	H6	C1	H8	109.827
H7	C1	H8	109.663	H9	C3	H10	108.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.350
2	O	-0.279
3	C	-0.187
4	C	-0.333
5	N	0.201
6	H	0.197
7	H	0.185
8	H	0.155
9	H	0.224
10	H	0.188

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

	x	y	z	Total
	2.384	1.107	1.806	3.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.780	-6.753	1.061
y	-6.753	-27.935	0.857
z	1.061	0.857	-29.971

Traceless
	x	y	z
x	-7.827	-6.753	1.061
y	-6.753	5.440	0.857
z	1.061	0.857	2.387

Polar
3z²-r²	4.773
x²-y²	-8.845
xy	-6.753
xz	1.061
yz	0.857

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

	x	y	z
x	7.054	0.481	0.135
y	0.481	5.833	0.200
z	0.135	0.200	4.623

<r²> (average value of r²) Å²

<r²>	101.323
(<r²>)^1/2	10.066

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/CEP-121G

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-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)