CCCBDB calculation results Page

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at B1B95/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-247.167512
Energy at 298.15K	-247.173114
HF Energy	-247.167512
Nuclear repulsion energy	160.387276

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3060	14.31
2	A	3137	3015	3.90
3	A	3091	2971	34.08
4	A	3019	2902	37.34
5	A	3015	2898	32.58
6	A	2393	2300	0.27
7	A	1483	1425	11.16
8	A	1461	1404	7.68
9	A	1447	1391	0.82
10	A	1439	1384	5.78
11	A	1375	1322	18.11
12	A	1303	1253	14.19
13	A	1227	1179	116.04
14	A	1177	1131	41.07
15	A	1162	1117	2.53
16	A	1023	983	12.81
17	A	976	939	25.42
18	A	918	882	16.54
19	A	606	582	1.82
20	A	382	368	1.93
21	A	360	346	2.11
22	A	244	234	9.44
23	A	161	155	2.30
24	A	107	103	8.38

Unscaled Zero Point Vibrational Energy (zpe) 17344.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16671.2 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/cc-pVDZ

A	B	C
0.40636	0.11312	0.09572

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.562	-0.763	0.134
O2	1.076	0.431	-0.436
C3	-0.058	0.920	0.207
C4	-1.240	0.056	0.036
N5	-2.160	-0.635	-0.096
H6	2.456	-1.042	-0.432
H7	0.822	-1.578	0.066
H8	1.835	-0.620	1.194
H9	-0.282	1.901	-0.229
H10	0.103	1.058	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4093	2.3369	2.9207	3.7314	1.0945	1.1024	1.1040	3.2605	2.6047
O2	1.4093		1.3921	2.3932	3.4241	2.0185	2.0856	2.0823	2.0124	2.0795
C3	2.3369	1.3921		1.4742	2.6321	3.2524	2.6521	2.6322	1.0969	1.1056
C4	2.9207	2.3932	1.4742		1.1579	3.8840	2.6311	3.3545	2.0962	2.0943
N5	3.7314	3.4241	2.6321	1.1579		4.6465	3.1324	4.1983	3.1585	3.1487
H6	1.0945	2.0185	3.2524	3.8840	4.6465		1.7896	1.7912	4.0253	3.5942
H7	1.1024	2.0856	2.6521	2.6311	3.1324	1.7896		1.7937	3.6620	2.9949
H8	1.1040	2.0823	2.6322	3.3545	4.1983	1.7912	1.7937		3.5865	2.4132
H9	3.2605	2.0124	1.0969	2.0962	3.1585	4.0253	3.6620	3.5865		1.7811
H10	2.6047	2.0795	1.1056	2.0943	3.1487	3.5942	2.9949	2.4132	1.7811

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.069	O2	C1	H6	106.776
O2	C1	H7	111.690	O2	C1	H8	111.321
O2	C3	C4	113.189	O2	C3	H9	107.309
O2	C3	H10	112.217	C3	C4	N5	179.288
C4	C3	H9	108.337	C4	C3	H10	107.682
H6	C1	H7	109.099	H6	C1	H8	109.121
H7	C1	H8	108.771	H9	C3	H10	107.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.080
2	O	-0.308
3	C	0.188
4	C	-0.111
5	N	-0.120
6	H	0.054
7	H	0.047
8	H	0.027
9	H	0.082
10	H	0.061

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

	x	y	z	Total
	2.481	1.197	1.306	3.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.528	-5.189	0.536
y	-5.189	-27.654	0.538
z	0.536	0.538	-29.398

Traceless
	x	y	z
x	-7.002	-5.189	0.536
y	-5.189	4.809	0.538
z	0.536	0.538	2.193

Polar
3z²-r²	4.386
x²-y²	-7.874
xy	-5.189
xz	0.536
yz	0.538

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

	x	y	z
x	6.863	0.365	0.188
y	0.365	5.591	0.207
z	0.188	0.207	4.486

<r²> (average value of r²) Å²

<r²>	122.135
(<r²>)^1/2	11.051

	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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)