CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-247.196972
Energy at 298.15K	-247.202427
HF Energy	-247.196972
Nuclear repulsion energy	159.553780

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3041	17.79
2	A'	2923	2885	65.92
3	A'	2903	2865	31.08
4	A'	2287	2257	0.17
5	A'	1477	1458	7.00
6	A'	1459	1440	4.99
7	A'	1444	1425	0.69
8	A'	1374	1356	31.11
9	A'	1189	1174	17.77
10	A'	1099	1085	173.42
11	A'	951	939	29.19
12	A'	927	915	6.73
13	A'	531	524	1.86
14	A'	370	365	1.78
15	A'	175	172	2.47
16	A"	2972	2933	51.39
17	A"	2924	2886	30.04
18	A"	1459	1440	7.78
19	A"	1230	1214	3.02
20	A"	1152	1137	3.03
21	A"	1000	987	1.42
22	A"	359	354	1.37
23	A"	217	214	3.79
24	A"	82	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16791.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 16573.6 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 B97D3/6-311+G(3df,2p)

A	B	C
0.39580	0.11287	0.09495

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.776	0.137
O2	1.082	0.440	-0.435
C3	-0.071	0.935	0.207
C4	-1.249	0.060	0.038
N5	-2.154	-0.651	-0.098
H6	2.479	-1.029	-0.408
H7	0.838	-1.589	0.027
H8	1.803	-0.641	1.203
H9	0.096	1.078	1.288
H10	-0.289	1.911	-0.237

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4283	2.3699	2.9394	3.7309	1.0909	1.0981	1.1001	2.6322	3.2875
O2	1.4283		1.4093	2.4082	3.4310	2.0266	2.0944	2.0904	2.0852	2.0210
C3	2.3699	1.4093		1.4773	2.6360	3.2762	2.6882	2.6427	1.1031	1.0945
C4	2.9394	2.4082	1.4773		1.1589	3.9084	2.6589	3.3401	2.0997	2.1035
N5	3.7309	3.4310	2.6360	1.1589		4.6579	3.1373	4.1646	3.1585	3.1721
H6	1.0909	2.0266	3.2762	3.9084	4.6579		1.7876	1.7895	3.6042	4.0413
H7	1.0981	2.0944	2.6882	2.6589	3.1373	1.7876		1.7920	3.0417	3.6862
H8	1.1001	2.0904	2.6427	3.3401	4.1646	1.7895	1.7920		2.4235	3.6002
H9	2.6322	2.0852	1.1031	2.0997	3.1585	3.6042	3.0417	2.4235		1.7801
H10	3.2875	2.0210	1.0945	2.1035	3.1721	4.0413	3.6862	3.6002	1.7801

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.097	O2	C1	H6	106.778
O2	C1	H7	111.609	O2	C1	H8	111.206
O2	C3	C4	113.246	O2	C3	H9	112.116
O2	C3	H10	107.581	C3	C4	N5	178.052
C4	C3	H9	107.345	C4	C3	H10	108.255
H6	C1	H7	109.116	H6	C1	H8	109.177
H7	C1	H8	108.895	H9	C3	H10	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	O	-0.608
3	C	0.263
4	C	0.713
5	N	-0.964
6	H	0.110
7	H	0.131
8	H	0.108
9	H	0.150
10	H	0.131

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

	x	y	z	Total
	2.614	1.314	1.363	3.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.674	-5.596	0.591
y	-5.596	-28.382	0.618
z	0.591	0.618	-30.069

Traceless
	x	y	z
x	-7.449	-5.596	0.591
y	-5.596	4.990	0.618
z	0.591	0.618	2.460

Polar
3z²-r²	4.919
x²-y²	-8.292
xy	-5.596
xz	0.591
yz	0.618

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

	x	y	z
x	8.481	0.402	0.155
y	0.402	6.949	0.163
z	0.155	0.163	5.853

<r²> (average value of r²) Å²

<r²>	123.445
(<r²>)^1/2	11.111

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-247.196972
Energy at 298.15K
HF Energy	-247.196972
Nuclear repulsion energy	159.555114

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 B97D3/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-311+G(3df,2p)

A	B	C
0.39576	0.11288	0.09495

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.568	-0.776	0.137
O2	1.082	0.440	-0.435
C3	-0.071	0.935	0.207
C4	-1.249	0.060	0.038
N5	-2.153	-0.651	-0.098
H6	2.479	-1.029	-0.408
H7	0.838	-1.589	0.027
H8	1.802	-0.641	1.203
H9	-0.289	1.911	-0.237
H10	0.096	1.078	1.288

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4282	2.3699	2.9392	3.7306	1.0909	1.0981	1.1002	3.2874	2.6324
O2	1.4282		1.4094	2.4082	3.4310	2.0266	2.0945	2.0904	2.0209	2.0853
C3	2.3699	1.4094		1.4773	2.6360	3.2762	2.6882	2.6429	1.0945	1.1031
C4	2.9392	2.4082	1.4773		1.1589	3.9083	2.6587	3.3400	2.1035	2.0997
N5	3.7306	3.4310	2.6360	1.1589		4.6576	3.1369	4.1643	3.1721	3.1585
H6	1.0909	2.0266	3.2762	3.9083	4.6576		1.7876	1.7895	4.0412	3.6044
H7	1.0981	2.0945	2.6882	2.6587	3.1369	1.7876		1.7920	3.6861	3.0420
H8	1.1002	2.0904	2.6429	3.3400	4.1643	1.7895	1.7920		3.6005	2.4239
H9	3.2874	2.0209	1.0945	2.1035	3.1721	4.0412	3.6861	3.6005		1.7801
H10	2.6324	2.0853	1.1031	2.0997	3.1585	3.6044	3.0420	2.4239	1.7801

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.786	O2	C1	H6	106.695
O2	C1	H7	111.333	O2	C1	H8	110.841
O2	C3	C4	113.216	O2	C3	H9	107.145
O2	C3	H10	111.636	C3	C4	N5	177.688
C4	C3	H9	108.548	C4	C3	H10	107.968
H6	C1	H7	109.380	H6	C1	H8	109.425
H7	C1	H8	109.120	H9	C3	H10	108.180

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	O	-0.608
3	C	0.263
4	C	0.713
5	N	-0.964
6	H	0.110
7	H	0.131
8	H	0.108
9	H	0.131
10	H	0.150

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

	x	y	z	Total
	2.613	1.315	1.362	3.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.675	-5.595	0.590
y	-5.595	-28.382	0.618
z	0.590	0.618	-30.068

Traceless
	x	y	z
x	-7.450	-5.595	0.590
y	-5.595	4.990	0.618
z	0.590	0.618	2.460

Polar
3z²-r²	4.920
x²-y²	-8.293
xy	-5.595
xz	0.590
yz	0.618

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

	x	y	z
x	8.481	0.402	0.155
y	0.402	6.950	0.163
z	0.155	0.163	5.853

<r²> (average value of r²) Å²

<r²>	123.439
(<r²>)^1/2	11.110

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)