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 HF/6-311G*

	hartrees
Energy at 0K	-245.848878
Energy at 298.15K	-245.854683
HF Energy	-245.848878
Nuclear repulsion energy	158.781836

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	2992	35.14
2	A'	3191	2886	40.57
3	A'	3164	2862	50.58
4	A'	2612	2362	2.34
5	A'	1658	1500	2.97
6	A'	1641	1484	7.68
7	A'	1623	1468	0.09
8	A'	1563	1414	69.16
9	A'	1368	1237	94.49
10	A'	1280	1158	159.49
11	A'	1102	997	46.90
12	A'	1010	913	11.63
13	A'	600	542	3.03
14	A'	408	369	3.00
15	A'	200	181	3.01
16	A"	3222	2914	37.74
17	A"	3215	2908	76.37
18	A"	1634	1477	8.01
19	A"	1399	1265	4.72
20	A"	1298	1174	6.97
21	A"	1141	1032	4.17
22	A"	422	382	3.27
23	A"	231	209	6.01
24	A"	91	82	0.12

Unscaled Zero Point Vibrational Energy (zpe) 18690.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 16903.7 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 HF/6-311G*

A	B	C
1.01422	0.08346	0.07939

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.115	-0.374	0.000
O2	-0.733	-0.578	0.000
C3	0.000	0.594	0.000
C4	1.436	0.264	0.000
N5	2.543	0.047	0.000
H6	-2.579	-1.349	0.000
H7	-2.433	0.171	0.885
H8	-2.433	0.171	-0.885
H9	-0.207	1.198	-0.879
H10	-0.207	1.198	0.879

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3973	2.3264	3.6083	4.6774	1.0786	1.0871	1.0871	2.6240	2.6240
O2	1.3973		1.3817	2.3265	3.3351	2.0001	2.0579	2.0579	2.0498	2.0498
C3	2.3264	1.3817		1.4732	2.6009	3.2281	2.6233	2.6233	1.0866	1.0866
C4	3.6083	2.3265	1.4732		1.1281	4.3263	3.9701	3.9701	2.0844	2.0844
N5	4.6774	3.3351	2.6009	1.1281		5.3084	5.0558	5.0558	3.1081	3.1081
H6	1.0786	2.0001	3.2281	4.3263	5.3084		1.7647	1.7647	3.5888	3.5888
H7	1.0871	2.0579	2.6233	3.9701	5.0558	1.7647		1.7695	3.0198	2.4512
H8	1.0871	2.0579	2.6233	3.9701	5.0558	1.7647	1.7695		2.4512	3.0198
H9	2.6240	2.0498	1.0866	2.0844	3.1081	3.5888	3.0198	2.4512		1.7579
H10	2.6240	2.0498	1.0866	2.0844	3.1081	3.5888	2.4512	3.0198	1.7579

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.674	O2	C1	H6	107.063
O2	C1	H7	111.242	O2	C1	H8	111.242
O2	C3	C4	109.118	O2	C3	H9	111.729
O2	C3	H10	111.729	C3	C4	N5	178.155
C4	C3	H9	108.081	C4	C3	H10	108.081
H6	C1	H7	109.141	H6	C1	H8	109.141
H7	C1	H8	108.958	H9	C3	H10	107.972

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.381
2	O	-0.423
3	C	-0.091
4	C	0.132
5	N	-0.332
6	H	0.232
7	H	0.198
8	H	0.198
9	H	0.234
10	H	0.234

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

	x	y	z	Total
	-4.709	1.952	0.000	5.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.802	0.783	0.000
y	0.783	-29.333	0.000
z	0.000	0.000	-29.226

Traceless
	x	y	z
x	-7.522	0.783	0.000
y	0.783	3.681	0.000
z	0.000	0.000	3.841

Polar
3z²-r²	7.683
x²-y²	-7.469
xy	0.783
xz	0.000
yz	0.000

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

	x	y	z
x	7.360	-0.034	0.000
y	-0.034	4.529	0.000
z	0.000	0.000	4.280

<r²> (average value of r²) Å²

<r²>	141.133
(<r²>)^1/2	11.880

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-245.850659
Energy at 298.15K	-245.856570
HF Energy	-245.850659
Nuclear repulsion energy	161.273535

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3309	2992	37.28
2	A	3297	2982	13.33
3	A	3235	2926	57.86
4	A	3206	2899	39.45
5	A	3174	2871	47.16
6	A	2597	2349	1.02
7	A	1648	1490	10.50
8	A	1637	1481	4.39
9	A	1634	1478	4.80
10	A	1618	1463	0.61
11	A	1534	1388	31.71
12	A	1447	1309	15.35
13	A	1360	1230	101.87
14	A	1300	1175	15.92
15	A	1282	1159	106.22
16	A	1143	1033	10.25
17	A	1036	937	40.95
18	A	953	862	37.81
19	A	653	590	1.19
20	A	424	383	2.03
21	A	410	371	3.09
22	A	283	256	16.19
23	A	185	167	3.45
24	A	118	106	9.59

Unscaled Zero Point Vibrational Energy (zpe) 18740.4 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 16948.8 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 HF/6-311G*

A	B	C
0.42314	0.11144	0.09520

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.610	-0.733	0.133
O2	1.049	0.420	-0.433
C3	-0.071	0.907	0.204
C4	-1.260	0.033	0.033
N5	-2.166	-0.631	-0.087
H6	2.495	-0.963	-0.439
H7	0.924	-1.572	0.082
H8	1.888	-0.561	1.169
H9	-0.300	1.871	-0.225
H10	0.092	1.038	1.270

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4011	2.3492	2.9718	3.7831	1.0787	1.0850	1.0869	3.2482	2.5950
O2	1.4011		1.3782	2.3880	3.4004	2.0009	2.0617	2.0574	1.9918	2.0497
C3	2.3492	1.3782		1.4857	2.6145	3.2399	2.6739	2.6311	1.0796	1.0862
C4	2.9718	2.3880	1.4857		1.1288	3.9134	2.7106	3.3991	2.0897	2.0906
N5	3.7831	3.4004	2.6145	1.1288		4.6857	3.2343	4.2443	3.1236	3.1181
H6	1.0787	2.0009	3.2399	3.9134	4.6857		1.7634	1.7654	3.9860	3.5642
H7	1.0850	2.0617	2.6739	2.7106	3.2343	1.7634		1.7700	3.6665	2.9861
H8	1.0869	2.0574	2.6311	3.3991	4.2443	1.7654	1.7700		3.5555	2.4069
H9	3.2482	1.9918	1.0796	2.0897	3.1236	3.9860	3.6665	3.5555		1.7557
H10	2.5950	2.0497	1.0862	2.0906	3.1181	3.5642	2.9861	2.4069	1.7557

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.389	O2	C1	H6	106.866
O2	C1	H7	111.417	O2	C1	H8	110.937
O2	C3	C4	112.928	O2	C3	H9	107.654
O2	C3	H10	112.003	C3	C4	N5	179.430
C4	C3	H9	108.049	C4	C3	H10	107.733
H6	C1	H7	109.175	H6	C1	H8	109.214
H7	C1	H8	109.173	H9	C3	H10	108.319

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.387
2	O	-0.419
3	C	-0.153
4	C	0.145
5	N	-0.335
6	H	0.225
7	H	0.221
8	H	0.195
9	H	0.263
10	H	0.243

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

	x	y	z	Total
	2.788	1.315	1.575	3.462
CHELPG
AIM
ESP	4.732	1.997	0.000	5.136

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.849	-5.910	0.758
y	-5.910	-28.205	0.676
z	0.758	0.676	-29.895

Traceless
	x	y	z
x	-7.799	-5.910	0.758
y	-5.910	5.167	0.676
z	0.758	0.676	2.632

Polar
3z²-r²	5.265
x²-y²	-8.644
xy	-5.910
xz	0.758
yz	0.676

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

	x	y	z
x	6.394	0.473	0.153
y	0.473	5.185	0.197
z	0.153	0.197	4.275

<r²> (average value of r²) Å²

<r²>	123.056
(<r²>)^1/2	11.093

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)