CCCBDB calculation results Page

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

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HF/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at HF/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-245.884616
Energy at 298.15K	-245.890518
HF Energy	-245.884616
Nuclear repulsion energy	161.442523

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	2974	27.37
2	A	3258	2960	8.41
3	A	3205	2912	40.62
4	A	3173	2883	29.59
5	A	3146	2858	43.90
6	A	2586	2350	1.98
7	A	1629	1480	10.69
8	A	1622	1474	0.15
9	A	1620	1472	9.44
10	A	1605	1458	0.95
11	A	1523	1384	27.96
12	A	1435	1304	14.94
13	A	1353	1229	109.16
14	A	1291	1173	14.68
15	A	1274	1158	95.42
16	A	1135	1031	9.11
17	A	1031	937	36.83
18	A	946	859	33.92
19	A	650	591	1.20
20	A	419	381	2.18
21	A	409	371	4.09
22	A	282	256	15.47
23	A	183	166	3.31
24	A	116	106	9.53

Unscaled Zero Point Vibrational Energy (zpe) 18580.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 16882.4 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/6-311+G(3df,2p)

A	B	C
0.42418	0.11164	0.09531

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.610	-0.732	0.131
O2	1.049	0.421	-0.429
C3	-0.072	0.907	0.203
C4	-1.259	0.030	0.031
N5	-2.164	-0.631	-0.086
H6	2.495	-0.962	-0.440
H7	0.925	-1.571	0.078
H8	1.888	-0.564	1.168
H9	-0.306	1.869	-0.229
H10	0.086	1.039	1.269

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3992	2.3490	2.9700	3.7808	1.0785	1.0845	1.0863	3.2498	2.5986
O2	1.3992		1.3751	2.3857	3.3975	2.0011	2.0594	2.0551	1.9927	2.0473
C3	2.3490	1.3751		1.4858	2.6118	3.2394	2.6735	2.6334	1.0796	1.0859
C4	2.9700	2.3857	1.4858		1.1261	3.9116	2.7083	3.3984	2.0869	2.0879
N5	3.7808	3.3975	2.6118	1.1261		4.6837	3.2323	4.2415	3.1170	3.1117
H6	1.0785	2.0011	3.2394	3.9116	4.6837		1.7623	1.7640	3.9877	3.5677
H7	1.0845	2.0594	2.6735	2.7083	3.2323	1.7623		1.7691	3.6658	2.9891
H8	1.0863	2.0551	2.6334	3.3984	4.2415	1.7640	1.7691		3.5607	2.4140
H9	3.2498	1.9927	1.0796	2.0869	3.1170	3.9877	3.6658	3.5607		1.7558
H10	2.5986	2.0473	1.0859	2.0879	3.1117	3.5677	2.9891	2.4140	1.7558

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.714	O2	C1	H6	107.022
O2	C1	H7	111.394	O2	C1	H8	110.921
O2	C3	C4	112.950	O2	C3	H9	107.938
O2	C3	H10	112.061	C3	C4	N5	179.275
C4	C3	H9	107.829	C4	C3	H10	107.543
H6	C1	H7	109.127	H6	C1	H8	109.151
H7	C1	H8	109.167	H9	C3	H10	108.355

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.034
2	O	-0.823
3	C	0.272
4	C	0.952
5	N	-1.114
6	H	0.121
7	H	0.131
8	H	0.113
9	H	0.152
10	H	0.161

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

	x	y	z	Total
	2.921	1.404	1.521	3.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.151	-5.810	0.744
y	-5.810	-28.343	0.712
z	0.744	0.712	-29.958

Traceless
	x	y	z
x	-8.000	-5.810	0.744
y	-5.810	5.212	0.712
z	0.744	0.712	2.788

Polar
3z²-r²	5.577
x²-y²	-8.808
xy	-5.810
xz	0.744
yz	0.712

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

	x	y	z
x	7.361	0.354	0.136
y	0.354	6.065	0.127
z	0.136	0.127	5.198

<r²> (average value of r²) Å²

<r²>	123.016
(<r²>)^1/2	11.091

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)