CCCBDB calculation results Page

using model chemistry: BLYP/STO-3G

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 BLYP/STO-3G

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-243.961526
Energy at 298.15K	-243.966686
HF Energy	-243.961526
Nuclear repulsion energy	153.505876

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3089	1.34
2	A	3265	3020	9.71
3	A	3260	3016	2.03
4	A	3127	2893	13.20
5	A	3124	2890	6.55
6	A	2224	2058	23.28
7	A	1618	1497	6.88
8	A	1594	1475	4.74
9	A	1549	1433	3.00
10	A	1527	1413	4.22
11	A	1380	1277	20.98
12	A	1305	1207	2.85
13	A	1193	1104	0.59
14	A	1134	1049	1.21
15	A	1103	1020	35.09
16	A	1018	942	1.62
17	A	898	831	6.98
18	A	843	780	16.62
19	A	561	519	0.97
20	A	403	373	1.64
21	A	327	303	0.38
22	A	240	222	3.26
23	A	162	150	3.11
24	A	112	104	4.77

Unscaled Zero Point Vibrational Energy (zpe) 17650.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 16330.5 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 BLYP/STO-3G

A	B	C
0.36519	0.10454	0.08877

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.588	-0.817	0.157
O2	1.148	0.457	-0.498
C3	-0.045	0.954	0.246
C4	-1.293	0.079	0.060
N5	-2.246	-0.649	-0.128
H6	2.490	-1.146	-0.405
H7	0.806	-1.616	0.096
H8	1.859	-0.664	1.233
H9	-0.259	1.971	-0.172
H10	0.146	1.054	1.352

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4987	2.4106	3.0186	3.8480	1.1135	1.1195	1.1201	3.3610	2.6467
O2	1.4987		1.4915	2.5325	3.5889	2.0930	2.1837	2.1816	2.0931	2.1870
C3	2.4106	1.4915		1.5356	2.7486	3.3562	2.7117	2.6868	1.1207	1.1268
C4	3.0186	2.5325	1.5356		1.2139	4.0042	2.6985	3.4448	2.1689	2.1660
N5	3.8480	3.5889	2.7486	1.2139		4.7706	3.2094	4.3251	3.2891	3.2883
H6	1.1135	2.0930	3.3562	4.0042	4.7706		1.8194	1.8207	4.1637	3.6637
H7	1.1195	2.1837	2.7117	2.6985	3.2094	1.8194		1.8189	3.7523	3.0233
H8	1.1201	2.1816	2.6868	3.4448	4.3251	1.8207	1.8189		3.6618	2.4288
H9	3.3610	2.0931	1.1207	2.1689	3.2891	4.1637	3.7523	3.6618		1.8247
H10	2.6467	2.1870	1.1268	2.1660	3.2883	3.6637	3.0233	2.4288	1.8247

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.446	O2	C1	H6	105.556
O2	C1	H7	112.223	O2	C1	H8	112.018
O2	C3	C4	113.563	O2	C3	H9	105.630
O2	C3	H10	112.545	C3	C4	N5	176.971
C4	C3	H9	108.467	C4	C3	H10	107.904
H6	C1	H7	109.133	H6	C1	H8	109.202
H7	C1	H8	108.615	H9	C3	H10	108.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	O	-0.143
3	C	-0.049
4	C	0.046
5	N	-0.177
6	H	0.090
7	H	0.083
8	H	0.074
9	H	0.110
10	H	0.097

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

	x	y	z	Total
	2.133	0.932	1.227	2.631
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.139	-4.206	0.391
y	-4.206	-26.248	0.377
z	0.391	0.377	-27.232

Traceless
	x	y	z
x	-6.399	-4.206	0.391
y	-4.206	3.937	0.377
z	0.391	0.377	2.462

Polar
3z²-r²	4.923
x²-y²	-6.890
xy	-4.206
xz	0.391
yz	0.377

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

	x	y	z
x	4.616	0.238	0.104
y	0.238	3.317	0.117
z	0.104	0.117	2.271

<r²> (average value of r²) Å²

<r²>	129.132
(<r²>)^1/2	11.364

	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: BLYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)