CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/6-311G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-247.240641
Energy at 298.15K	-247.246376
HF Energy	-247.240641
Nuclear repulsion energy	160.521669

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3027	18.52
2	A	3133	2997	4.71
3	A	3073	2939	39.07
4	A	3013	2882	35.72
5	A	3008	2877	37.62
6	A	2395	2291	0.16
7	A	1516	1450	11.31
8	A	1497	1432	5.46
9	A	1495	1430	8.78
10	A	1482	1418	3.11
11	A	1406	1345	16.27
12	A	1331	1273	8.98
13	A	1239	1185	66.05
14	A	1195	1143	17.40
15	A	1184	1133	78.13
16	A	1043	998	7.90
17	A	968	926	34.20
18	A	907	868	21.32
19	A	610	584	1.67
20	A	405	388	2.83
21	A	371	355	1.25
22	A	261	250	11.04
23	A	182	174	3.62
24	A	122	116	8.93

Unscaled Zero Point Vibrational Energy (zpe) 17501.5 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 16740.2 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 wB97X-D/6-311G**

A	B	C
0.40412	0.11359	0.09586

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.574	-0.756	0.136
O2	1.065	0.427	-0.440
C3	-0.060	0.922	0.207
C4	-1.251	0.055	0.040
N5	-2.154	-0.641	-0.096
H6	2.472	-1.015	-0.422
H7	0.855	-1.582	0.063
H8	1.837	-0.603	1.192
H9	0.102	1.051	1.287
H10	-0.286	1.897	-0.226

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4107	2.3433	2.9406	3.7370	1.0887	1.0973	1.0985	2.5996	3.2604
O2	1.4107		1.3891	2.3939	3.4087	2.0148	2.0814	2.0782	2.0736	2.0082
C3	2.3433	1.3891		1.4819	2.6300	3.2497	2.6699	2.6254	1.0996	1.0907
C4	2.9406	2.3939	1.4819		1.1483	3.9013	2.6679	3.3603	2.0916	2.0959
N5	3.7370	3.4087	2.6300	1.1483		4.6529	3.1572	4.1932	3.1402	3.1536
H6	1.0887	2.0148	3.2497	3.9013	4.6529		1.7808	1.7825	3.5788	4.0159
H7	1.0973	2.0814	2.6699	2.6679	3.1572	1.7808		1.7875	2.9999	3.6729
H8	1.0985	2.0782	2.6254	3.3603	4.1932	1.7825	1.7875		2.3990	3.5730
H9	2.5996	2.0736	1.0996	2.0916	3.1402	3.5788	2.9999	2.3990		1.7763
H10	3.2604	2.0082	1.0907	2.0959	3.1536	4.0159	3.6729	3.5730	1.7763

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.634	O2	C1	H6	106.730
O2	C1	H7	111.564	O2	C1	H8	111.219
O2	C3	C4	112.944	O2	C3	H9	112.342
O2	C3	H10	107.550	C3	C4	N5	178.410
C4	C3	H9	107.309	C4	C3	H10	108.156
H6	C1	H7	109.106	H6	C1	H8	109.168
H7	C1	H8	108.990	H9	C3	H10	108.387

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.148
2	O	-0.336
3	C	0.011
4	C	0.024
5	N	-0.239
6	H	0.137
7	H	0.128
8	H	0.103
9	H	0.151
10	H	0.170

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

	x	y	z	Total
	2.566	1.256	1.439	3.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.168	-5.660	0.646
y	-5.660	-27.868	0.609
z	0.646	0.609	-29.647

Traceless
	x	y	z
x	-7.410	-5.660	0.646
y	-5.660	5.040	0.609
z	0.646	0.609	2.371

Polar
3z²-r²	4.741
x²-y²	-8.300
xy	-5.660
xz	0.646
yz	0.609

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

	x	y	z
x	6.929	0.441	0.174
y	0.441	5.686	0.222
z	0.174	0.222	4.607

<r²> (average value of r²) Å²

<r²>	122.173
(<r²>)^1/2	11.053

	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: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)