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/6-31G**

	hartrees
Energy at 0K	-247.178722
Energy at 298.15K	-247.184311
HF Energy	-247.178722
Nuclear repulsion energy	157.365932

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	18.55
2	A'	3008	3008	54.08
3	A'	2997	2997	23.42
4	A'	2421	2421	0.48
5	A'	1532	1532	4.73
6	A'	1512	1512	5.01
7	A'	1496	1496	4.14
8	A'	1433	1433	44.22
9	A'	1255	1255	86.08
10	A'	1202	1202	99.15
11	A'	1032	1032	35.64
12	A'	965	965	7.71
13	A'	555	555	1.54
14	A'	392	392	2.23
15	A'	185	185	2.56
16	A"	3067	3067	49.62
17	A"	3034	3034	37.04
18	A"	1505	1505	9.32
19	A"	1279	1279	3.96
20	A"	1194	1194	2.98
21	A"	1035	1035	1.54
22	A"	378	378	2.09
23	A"	221	221	4.41
24	A"	87	87	0.03

Unscaled Zero Point Vibrational Energy (zpe) 17485.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17485.0 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/6-31G**

A	B	C
0.99388	0.08246	0.07840

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.125	-0.351	0.000
O2	-0.738	-0.602	0.000
C3	0.000	0.586	0.000
C4	1.433	0.264	0.000
N5	2.568	0.046	0.000
H6	-2.621	-1.322	0.000
H7	-2.435	0.211	0.893
H8	-2.435	0.211	-0.893
H9	-0.215	1.202	-0.888
H10	-0.215	1.202	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4090	2.3224	3.6109	4.7102	1.0900	1.1000	1.1000	2.6171	2.6171
O2	1.4090		1.3981	2.3377	3.3697	2.0159	2.0822	2.0822	2.0773	2.0773
C3	2.3224	1.3981		1.4688	2.6246	3.2418	2.6203	2.6203	1.1020	1.1020
C4	3.6109	2.3377	1.4688		1.1561	4.3535	3.9700	3.9700	2.0940	2.0940
N5	4.7102	3.3697	2.6246	1.1561		5.3670	5.0849	5.0849	3.1421	3.1421
H6	1.0900	2.0159	3.2418	4.3535	5.3670		1.7837	1.7837	3.5983	3.5983
H7	1.1000	2.0822	2.6203	3.9700	5.0849	1.7837		1.7866	3.0136	2.4309
H8	1.1000	2.0822	2.6203	3.9700	5.0849	1.7837	1.7866		2.4309	3.0136
H9	2.6171	2.0773	1.1020	2.0940	3.1421	3.5983	3.0136	2.4309		1.7757
H10	2.6171	2.0773	1.1020	2.0940	3.1421	3.5983	2.4309	3.0136	1.7757

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.648	O2	C1	H6	106.859
O2	C1	H7	111.583	O2	C1	H8	111.583
O2	C3	C4	109.230	O2	C3	H9	111.834
O2	C3	H10	111.834	C3	C4	N5	178.223
C4	C3	H9	108.234	C4	C3	H10	108.234
H6	C1	H7	109.076	H6	C1	H8	109.076
H7	C1	H8	108.604	H9	C3	H10	107.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	O	-0.476
3	C	0.022
4	C	0.322
5	N	-0.454
6	H	0.157
7	H	0.117
8	H	0.117
9	H	0.155
10	H	0.155

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

	x	y	z	Total
	-4.379	1.811	0.000	4.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.564	0.731	0.000
y	0.731	-28.792	0.000
z	0.000	0.000	-28.883

Traceless
	x	y	z
x	-6.726	0.731	0.000
y	0.731	3.431	0.000
z	0.000	0.000	3.295

Polar
3z²-r²	6.591
x²-y²	-6.771
xy	0.731
xz	0.000
yz	0.000

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

	x	y	z
x	7.860	-0.022	0.000
y	-0.022	4.624	0.000
z	0.000	0.000	4.391

<r²> (average value of r²) Å²

<r²>	142.214
(<r²>)^1/2	11.925

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-247.181730
Energy at 298.15K	-247.187458
HF Energy	-247.181730
Nuclear repulsion energy	160.242726

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3183	18.88
2	A	3143	3143	5.50
3	A	3092	3092	38.06
4	A	3024	3024	38.38
5	A	3021	3021	33.38
6	A	2402	2402	0.14
7	A	1530	1530	10.40
8	A	1511	1511	9.83
9	A	1508	1508	1.68
10	A	1494	1494	1.75
11	A	1413	1413	18.44
12	A	1333	1333	8.81
13	A	1247	1247	84.74
14	A	1203	1203	30.80
15	A	1194	1194	45.45
16	A	1048	1048	7.75
17	A	978	978	31.38
18	A	910	910	22.51
19	A	607	607	1.85
20	A	406	406	2.75
21	A	369	369	1.53
22	A	263	263	10.38
23	A	185	185	4.47
24	A	124	124	9.28

Unscaled Zero Point Vibrational Energy (zpe) 17594.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17594.1 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/6-31G**

A	B	C
0.40101	0.11357	0.09561

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.555	-0.774	0.134
O2	1.081	0.434	-0.429
C3	-0.057	0.931	0.205
C4	-1.242	0.059	0.033
N5	-2.155	-0.640	-0.094
H6	2.465	-1.035	-0.407
H7	0.822	-1.584	0.024
H8	1.790	-0.649	1.200
H9	-0.276	1.905	-0.239
H10	0.100	1.073	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4138	2.3474	2.9198	3.7191	1.0900	1.0978	1.0994	3.2663	2.6179
O2	1.4138		1.3948	2.3982	3.4261	2.0179	2.0842	2.0806	2.0110	2.0766
C3	2.3474	1.3948		1.4814	2.6383	3.2558	2.6709	2.6264	1.0926	1.1011
C4	2.9198	2.3982	1.4814		1.1570	3.8897	2.6385	3.3248	2.1012	2.0968
N5	3.7191	3.4261	2.6383	1.1570		4.6469	3.1256	4.1518	3.1669	3.1500
H6	1.0900	2.0179	3.2558	3.8897	4.6469		1.7842	1.7853	4.0232	3.5915
H7	1.0978	2.0842	2.6709	2.6385	3.1256	1.7842		1.7874	3.6676	3.0286
H8	1.0994	2.0806	2.6264	3.3248	4.1518	1.7853	1.7874		3.5864	2.4137
H9	3.2663	2.0110	1.0926	2.1012	3.1669	4.0232	3.6676	3.5864		1.7775
H10	2.6179	2.0766	1.1011	2.0968	3.1500	3.5915	3.0286	2.4137	1.7775

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.392	O2	C1	H6	106.685
O2	C1	H7	111.539	O2	C1	H8	111.144
O2	C3	C4	112.951	O2	C3	H9	107.276
O2	C3	H10	112.074	C3	C4	N5	178.870
C4	C3	H9	108.497	C4	C3	H10	107.657
H6	C1	H7	109.283	H6	C1	H8	109.258
H7	C1	H8	108.879	H9	C3	H10	108.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	O	-0.467
3	C	-0.014
4	C	0.312
5	N	-0.452
6	H	0.154
7	H	0.139
8	H	0.115
9	H	0.189
10	H	0.156

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

	x	y	z	Total
	2.507	1.238	1.413	3.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.824	-5.617	0.602
y	-5.617	-27.518	0.580
z	0.602	0.580	-29.342

Traceless
	x	y	z
x	-7.394	-5.617	0.602
y	-5.617	5.066	0.580
z	0.602	0.580	2.328

Polar
3z²-r²	4.657
x²-y²	-8.306
xy	-5.617
xz	0.602
yz	0.580

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

	x	y	z
x	6.671	0.485	0.181
y	0.485	5.427	0.209
z	0.181	0.209	4.361

<r²> (average value of r²) Å²

<r²>	122.166
(<r²>)^1/2	11.053

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)