CCCBDB calculation results Page

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-247.215556
Energy at 298.15K	-247.221193
HF Energy	-247.215556
Nuclear repulsion energy	160.890685

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3044	17.74
2	A	3131	3006	4.19
3	A	3080	2957	37.81
4	A	3017	2896	41.72
5	A	3014	2894	31.07
6	A	2389	2294	0.17
7	A	1509	1449	10.97
8	A	1486	1427	10.90
9	A	1477	1418	0.01
10	A	1468	1409	5.75
11	A	1390	1335	13.81
12	A	1318	1265	9.78
13	A	1226	1177	76.28
14	A	1179	1132	29.90
15	A	1177	1130	51.35
16	A	1031	990	9.12
17	A	969	930	32.02
18	A	914	877	18.10
19	A	610	585	1.78
20	A	385	370	1.57
21	A	363	348	2.38
22	A	248	238	11.19
23	A	165	159	2.47
24	A	112	107	9.24

Unscaled Zero Point Vibrational Energy (zpe) 17412.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 16718.0 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 B1B95/6-311G**

A	B	C
0.40544	0.11432	0.09645

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.554	-0.766	0.135
O2	1.074	0.433	-0.433
C3	-0.062	0.923	0.207
C4	-1.237	0.055	0.036
N5	-2.145	-0.637	-0.096
H6	2.452	-1.034	-0.414
H7	0.821	-1.574	0.043
H8	1.805	-0.629	1.193
H9	-0.285	1.896	-0.229
H10	0.101	1.060	1.284

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4111	2.3387	2.9108	3.7083	1.0864	1.0943	1.0959	3.2560	2.6010
O2	1.4111		1.3928	2.3883	3.4092	2.0133	2.0783	2.0748	2.0073	2.0705
C3	2.3387	1.3928		1.4707	2.6201	3.2462	2.6534	2.6201	1.0892	1.0980
C4	2.9108	2.3883	1.4707		1.1495	3.8727	2.6246	3.3252	2.0892	2.0875
N5	3.7083	3.4092	2.6201	1.1495		4.6251	3.1136	4.1546	3.1455	3.1352
H6	1.0864	2.0133	3.2462	3.8727	4.6251		1.7776	1.7795	4.0144	3.5773
H7	1.0943	2.0783	2.6534	2.6246	3.1136	1.7776		1.7836	3.6521	2.9989
H8	1.0959	2.0748	2.6201	3.3252	4.1546	1.7795	1.7836		3.5727	2.4004
H9	3.2560	2.0073	1.0892	2.0892	3.1455	4.0144	3.6521	3.5727		1.7711
H10	2.6010	2.0705	1.0980	2.0875	3.1352	3.5773	2.9989	2.4004	1.7711

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.040	O2	C1	H6	106.719
O2	C1	H7	111.477	O2	C1	H8	111.085
O2	C3	C4	113.007	O2	C3	H9	107.311
O2	C3	H10	111.909	C3	C4	N5	179.133
C4	C3	H9	108.481	C4	C3	H10	107.837
H6	C1	H7	109.207	H6	C1	H8	109.255
H7	C1	H8	109.042	H9	C3	H10	108.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.166
2	O	-0.331
3	C	-0.012
4	C	0.049
5	N	-0.254
6	H	0.139
7	H	0.134
8	H	0.110
9	H	0.172
10	H	0.158

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

	x	y	z	Total
	2.510	1.228	1.410	3.130
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.004	-5.544	0.621
y	-5.544	-27.832	0.598
z	0.621	0.598	-29.610

Traceless
	x	y	z
x	-7.283	-5.544	0.621
y	-5.544	4.975	0.598
z	0.621	0.598	2.308

Polar
3z²-r²	4.616
x²-y²	-8.172
xy	-5.544
xz	0.621
yz	0.598

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

	x	y	z
x	6.996	0.423	0.178
y	0.423	5.700	0.220
z	0.178	0.220	4.600

<r²> (average value of r²) Å²

<r²>	121.509
(<r²>)^1/2	11.023

	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: B1B95/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)