CCCBDB calculation results Page

using model chemistry: wB97X-D/TZVP

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/TZVP

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

Geometric Data calculated at wB97X-D/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-247.262743
Energy at 298.15K	-247.268477
HF Energy	-247.262743
Nuclear repulsion energy	160.571277

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3031	16.10
2	A	3140	2998	3.63
3	A	3082	2944	34.11
4	A	3020	2884	33.19
5	A	3017	2881	34.72
6	A	2403	2295	0.13
7	A	1517	1449	9.75
8	A	1502	1434	9.97
9	A	1498	1430	4.55
10	A	1486	1419	3.98
11	A	1409	1346	16.44
12	A	1333	1273	6.86
13	A	1238	1183	57.67
14	A	1196	1142	10.72
15	A	1181	1128	93.52
16	A	1043	996	7.41
17	A	964	921	35.73
18	A	905	865	20.90
19	A	608	581	1.34
20	A	404	386	2.95
21	A	364	348	1.10
22	A	262	250	11.40
23	A	186	178	4.07
24	A	123	118	9.42

Unscaled Zero Point Vibrational Energy (zpe) 17527.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 16738.8 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/TZVP

A	B	C
0.40416	0.11371	0.09582

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.575	-0.757	0.135
O2	1.068	0.430	-0.436
C3	-0.062	0.921	0.206
C4	-1.250	0.052	0.038
N5	-2.155	-0.640	-0.095
H6	2.478	-1.010	-0.416
H7	0.860	-1.583	0.049
H8	1.827	-0.612	1.193
H9	0.095	1.050	1.285
H10	-0.291	1.895	-0.226

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4108	2.3454	2.9403	3.7391	1.0876	1.0960	1.0971	2.6037	3.2627
O2	1.4108		1.3895	2.3958	3.4128	2.0155	2.0804	2.0770	2.0725	2.0098
C3	2.3454	1.3895		1.4816	2.6282	3.2511	2.6731	2.6254	1.0982	1.0898
C4	2.9403	2.3958	1.4816		1.1468	3.9031	2.6694	3.3531	2.0882	2.0946
N5	3.7391	3.4128	2.6282	1.1468		4.6593	3.1625	4.1853	3.1339	3.1494
H6	1.0876	2.0155	3.2511	3.9031	4.6593		1.7784	1.7802	3.5802	4.0182
H7	1.0960	2.0804	2.6731	2.6694	3.1625	1.7784		1.7850	3.0077	3.6740
H8	1.0971	2.0770	2.6254	3.3531	4.1853	1.7802	1.7850		2.4024	3.5754
H9	2.6037	2.0725	1.0982	2.0882	3.1339	3.5802	3.0077	2.4024		1.7738
H10	3.2627	2.0098	1.0898	2.0946	3.1494	4.0182	3.6740	3.5754	1.7738

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.758	O2	C1	H6	106.834
O2	C1	H7	111.557	O2	C1	H8	111.211
O2	C3	C4	113.076	O2	C3	H9	112.307
O2	C3	H10	107.699	C3	C4	N5	178.803
C4	C3	H9	107.149	C4	C3	H10	108.125
H6	C1	H7	109.066	H6	C1	H8	109.145
H7	C1	H8	108.964	H9	C3	H10	108.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	O	-0.258
3	C	-0.102
4	C	-0.028
5	N	-0.126
6	H	0.144
7	H	0.136
8	H	0.104
9	H	0.160
10	H	0.173

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

	x	y	z	Total
	2.571	1.254	1.492	3.226
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.613	-5.836	0.710
y	-5.836	-28.073	0.689
z	0.710	0.689	-29.863

Traceless
	x	y	z
x	-7.645	-5.836	0.710
y	-5.836	5.165	0.689
z	0.710	0.689	2.480

Polar
3z²-r²	4.961
x²-y²	-8.540
xy	-5.836
xz	0.710
yz	0.689

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

	x	y	z
x	7.330	0.562	0.171
y	0.562	6.007	0.218
z	0.171	0.218	4.973

<r²> (average value of r²) Å²

<r²>	122.309
(<r²>)^1/2	11.059

	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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)