CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-245.788661
Energy at 298.15K	-245.794487
HF Energy	-245.788661
Nuclear repulsion energy	159.109710

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3049	13.64
2	A	3147	3011	2.28
3	A	3099	2965	36.49
4	A	3039	2908	31.62
5	A	3037	2906	20.63
6	A	2377	2274	0.56
7	A	1576	1508	11.53
8	A	1553	1486	13.79
9	A	1530	1464	8.61
10	A	1511	1445	1.20
11	A	1400	1339	4.19
12	A	1326	1269	3.29
13	A	1204	1152	4.19
14	A	1174	1123	1.77
15	A	1125	1076	92.43
16	A	1042	997	5.02
17	A	926	886	26.93
18	A	904	865	15.37
19	A	630	602	1.87
20	A	449	429	0.62
21	A	392	375	4.15
22	A	269	258	11.07
23	A	195	187	4.39
24	A	132	126	10.06

Unscaled Zero Point Vibrational Energy (zpe) 17611.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16848.4 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 B1B95/3-21G

A	B	C
0.37914	0.11529	0.09586

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	-0.802	0.142
O2	1.099	0.459	-0.441
C3	-0.083	0.954	0.218
C4	-1.233	0.066	0.041
N5	-2.123	-0.664	-0.110
H6	2.426	-1.091	-0.410
H7	0.767	-1.576	0.036
H8	1.779	-0.685	1.205
H9	-0.297	1.924	-0.233
H10	0.081	1.094	1.295

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4557	2.3883	2.9019	3.6681	1.0880	1.0953	1.0968	3.3055	2.6523
O2	1.4557		1.4411	2.4138	3.4279	2.0406	2.1169	2.1170	2.0347	2.1104
C3	2.3883	1.4411		1.4637	2.6237	3.2972	2.6756	2.6704	1.0912	1.0989
C4	2.9019	2.4138	1.4637		1.1603	3.8640	2.5880	3.3156	2.0990	2.0875
N5	3.6681	3.4279	2.6237	1.1603		4.5786	3.0340	4.1173	3.1697	3.1496
H6	1.0880	2.0406	3.2972	3.8640	4.5786		1.7852	1.7861	4.0668	3.6303
H7	1.0953	2.1169	2.6756	2.5880	3.0340	1.7852		1.7842	3.6689	3.0309
H8	1.0968	2.1170	2.6704	3.3156	4.1173	1.7861	1.7842		3.6318	2.4613
H9	3.3055	2.0347	1.0912	2.0990	3.1697	4.0668	3.6689	3.6318		1.7799
H10	2.6523	2.1104	1.0989	2.0875	3.1496	3.6303	3.0309	2.4613	1.7799

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.071	O2	C1	H6	105.775
O2	C1	H7	111.381	O2	C1	H8	111.297
O2	C3	C4	112.395	O2	C3	H9	106.113
O2	C3	H10	111.671	C3	C4	N5	178.255
C4	C3	H9	109.621	C4	C3	H10	108.250
H6	C1	H7	109.702	H6	C1	H8	109.676
H7	C1	H8	108.963	H9	C3	H10	108.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	O	-0.469
3	C	-0.205
4	C	0.331
5	N	-0.474
6	H	0.240
7	H	0.223
8	H	0.200
9	H	0.287
10	H	0.250

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

	x	y	z	Total
	2.073	0.997	1.584	2.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.520	-5.970	0.728
y	-5.970	-27.563	0.614
z	0.728	0.614	-29.517

Traceless
	x	y	z
x	-6.980	-5.970	0.728
y	-5.970	4.956	0.614
z	0.728	0.614	2.024

Polar
3z²-r²	4.048
x²-y²	-7.957
xy	-5.970
xz	0.728
yz	0.614

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

	x	y	z
x	6.141	0.351	0.164
y	0.351	5.025	0.195
z	0.164	0.195	3.872

<r²> (average value of r²) Å²

<r²>	122.072
(<r²>)^1/2	11.049

	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: B1B95/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)