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 LSDA/6-311G**

	hartrees
Energy at 0K	-245.991189
Energy at 298.15K	-245.996737
HF Energy	-245.991189
Nuclear repulsion energy	158.285894

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 LSDA/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3038	7.25
2	A'	2893	2857	48.78
3	A'	2865	2830	26.54
4	A'	2338	2309	0.83
5	A'	1446	1428	11.15
6	A'	1413	1396	16.76
7	A'	1402	1385	0.57
8	A'	1350	1333	19.53
9	A'	1203	1189	143.59
10	A'	1159	1144	22.79
11	A'	1018	1006	36.50
12	A'	955	943	5.41
13	A'	551	545	1.34
14	A'	373	368	1.59
15	A'	177	175	2.09
16	A"	2944	2907	42.96
17	A"	2882	2847	27.55
18	A"	1405	1387	15.87
19	A"	1206	1191	5.64
20	A"	1136	1122	1.82
21	A"	979	967	0.64
22	A"	379	375	0.87
23	A"	234	231	3.76
24	A"	91	90	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16736.6 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 16530.8 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 LSDA/6-311G**

A	B	C
1.00677	0.08376	0.07970

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.101	-0.345	0.000
O2	-0.731	-0.620	0.000
C3	0.000	0.562	0.000
C4	1.414	0.273	0.000
N5	2.552	0.070	0.000
H6	-2.628	-1.308	0.000
H7	-2.402	0.231	0.900
H8	-2.402	0.231	-0.900
H9	-0.232	1.188	-0.893
H10	-0.232	1.188	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3973	2.2886	3.5692	4.6716	1.0977	1.1099	1.1099	2.5772	2.5772
O2	1.3973		1.3895	2.3234	3.3546	2.0180	2.0799	2.0799	2.0767	2.0767
C3	2.2886	1.3895		1.4435	2.5991	3.2255	2.5865	2.5865	1.1145	1.1145
C4	3.5692	2.3234	1.4435		1.1558	4.3403	3.9212	3.9212	2.0838	2.0838
N5	4.6716	3.3546	2.5991	1.1558		5.3601	5.0379	5.0379	3.1297	3.1297
H6	1.0977	2.0180	3.2255	4.3403	5.3601		1.7969	1.7969	3.5734	3.5734
H7	1.1099	2.0799	2.5865	3.9212	5.0379	1.7969		1.7994	2.9733	2.3722
H8	1.1099	2.0799	2.5865	3.9212	5.0379	1.7969	1.7994		2.3722	2.9733
H9	2.5772	2.0767	1.1145	2.0838	3.1297	3.5734	2.9733	2.3722		1.7858
H10	2.5772	2.0767	1.1145	2.0838	3.1297	3.5734	2.3722	2.9733	1.7858

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.410	O2	C1	H6	107.352
O2	C1	H7	111.590	O2	C1	H8	111.590
O2	C3	C4	110.182	O2	C3	H9	111.594
O2	C3	H10	111.594	C3	C4	N5	178.562
C4	C3	H9	108.420	C4	C3	H10	108.420
H6	C1	H7	108.968	H6	C1	H8	108.968
H7	C1	H8	108.314	H9	C3	H10	106.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.267
2	O	-0.281
3	C	-0.072
4	C	0.026
5	N	-0.205
6	H	0.175
7	H	0.138
8	H	0.138
9	H	0.174
10	H	0.174

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

	x	y	z	Total
	-4.307	1.676	0.000	4.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.132	0.695	0.000
y	0.695	-29.478	0.000
z	0.000	0.000	-29.490

Traceless
	x	y	z
x	-6.648	0.695	0.000
y	0.695	3.333	0.000
z	0.000	0.000	3.315

Polar
3z²-r²	6.630
x²-y²	-6.654
xy	0.695
xz	0.000
yz	0.000

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

	x	y	z
x	8.669	0.021	0.000
y	0.021	5.115	0.000
z	0.000	0.000	4.854

<r²> (average value of r²) Å²

<r²>	140.721
(<r²>)^1/2	11.863

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-245.994586
Energy at 298.15K	-246.000226
HF Energy	-245.994586
Nuclear repulsion energy	161.617427

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 LSDA/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3041	7.41
2	A	3022	2985	1.19
3	A	2962	2926	27.54
4	A	2903	2867	38.32
5	A	2879	2844	29.12
6	A	2315	2287	0.34
7	A	1437	1419	11.99
8	A	1411	1393	8.44
9	A	1405	1388	11.57
10	A	1383	1366	15.46
11	A	1325	1308	5.66
12	A	1257	1242	11.33
13	A	1193	1178	104.50
14	A	1148	1134	20.09
15	A	1136	1122	2.16
16	A	989	977	20.00
17	A	961	949	19.14
18	A	913	902	12.97
19	A	606	598	2.55
20	A	384	379	2.51
21	A	361	357	1.30
22	A	254	251	8.81
23	A	180	178	4.40
24	A	121	119	8.41

Unscaled Zero Point Vibrational Energy (zpe) 16810.7 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 16603.9 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 LSDA/6-311G**

A	B	C
0.39605	0.11863	0.09896

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	-0.784	0.135
O2	1.079	0.429	-0.432
C3	-0.048	0.935	0.201
C4	-1.213	0.078	0.040
N5	-2.109	-0.641	-0.100
H6	2.401	-1.099	-0.401
H7	0.722	-1.569	0.033
H8	1.735	-0.661	1.212
H9	-0.263	1.923	-0.239
H10	0.121	1.081	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4026	2.3122	2.8453	3.6165	1.0975	1.1081	1.1095	3.2500	2.5902
O2	1.4026		1.3883	2.3667	3.3795	2.0204	2.0828	2.0790	2.0173	2.0774
C3	2.3122	1.3883		1.4557	2.6122	3.2400	2.6260	2.5986	1.1022	1.1139
C4	2.8453	2.3667	1.4557		1.1570	3.8263	2.5415	3.2580	2.0937	2.0872
N5	3.6165	3.3795	2.6122	1.1570		4.5433	2.9828	4.0623	3.1619	3.1430
H6	1.0975	2.0204	3.2400	3.8263	4.5433		1.7967	1.7990	4.0314	3.5801
H7	1.1081	2.0828	2.6260	2.5415	2.9828	1.7967		1.8002	3.6386	2.9956
H8	1.1095	2.0790	2.5986	3.2580	4.0623	1.7990	1.8002		3.5747	2.3768
H9	3.2500	2.0173	1.1022	2.0937	3.1619	4.0314	3.6386	3.5747		1.7893
H10	2.5902	2.0774	1.1139	2.0872	3.1430	3.5801	2.9956	2.3768	1.7893

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.885	O2	C1	H6	107.201
O2	C1	H7	111.572	O2	C1	H8	111.175
O2	C3	C4	112.619	O2	C3	H9	107.639
O2	C3	H10	111.775	C3	C4	N5	177.572
C4	C3	H9	109.095	C4	C3	H10	107.892
H6	C1	H7	109.097	H6	C1	H8	109.207
H7	C1	H8	108.542	H9	C3	H10	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.277
2	O	-0.274
3	C	-0.112
4	C	0.020
5	N	-0.209
6	H	0.171
7	H	0.162
8	H	0.136
9	H	0.202
10	H	0.182

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

	x	y	z	Total
	2.440	1.287	1.329	3.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.215	-5.458	0.533
y	-5.458	-28.021	0.546
z	0.533	0.546	-29.990

Traceless
	x	y	z
x	-7.210	-5.458	0.533
y	-5.458	5.082	0.546
z	0.533	0.546	2.128

Polar
3z²-r²	4.256
x²-y²	-8.195
xy	-5.458
xz	0.533
yz	0.546

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

	x	y	z
x	7.270	0.410	0.205
y	0.410	6.039	0.266
z	0.205	0.266	4.843

<r²> (average value of r²) Å²

<r²>	119.320
(<r²>)^1/2	10.923

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/6-311G**

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: LSDA/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)