CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-247.275585
Energy at 298.15K	-247.281013
HF Energy	-247.275585
Nuclear repulsion energy	155.778321

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3044	16.39
2	A'	2905	2896	59.16
3	A'	2884	2875	28.96
4	A'	2269	2262	0.15
5	A'	1473	1468	5.62
6	A'	1455	1451	5.97
7	A'	1434	1430	0.68
8	A'	1366	1362	31.36
9	A'	1174	1170	13.06
10	A'	1064	1061	160.40
11	A'	922	919	14.91
12	A'	916	913	19.27
13	A'	522	521	1.57
14	A'	363	362	1.65
15	A'	173	172	2.22
16	A"	2946	2937	52.57
17	A"	2900	2891	32.68
18	A"	1449	1445	6.71
19	A"	1216	1213	2.91
20	A"	1140	1136	3.28
21	A"	1000	997	1.63
22	A"	355	354	1.14
23	A"	219	218	3.76
24	A"	84	84	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16639.5 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 16589.6 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/cc-pVTZ

A	B	C
0.97355	0.08079	0.07679

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.147	-0.409	0.000
O2	-0.729	-0.632	0.000
C3	0.000	0.595	0.000
C4	1.440	0.306	0.000
N5	2.585	0.114	0.000
H6	-2.613	-1.397	0.000
H7	-2.468	0.146	0.897
H8	-2.468	0.146	-0.897
H9	-0.238	1.205	-0.891
H10	-0.238	1.205	0.891

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4355	2.3699	3.6575	4.7608	1.0931	1.1027	1.1027	2.6541	2.6541
O2	1.4355		1.4271	2.3630	3.3968	2.0340	2.1061	2.1061	2.1001	2.1001
C3	2.3699	1.4271		1.4690	2.6296	3.2862	2.6644	2.6644	1.1058	1.1058
C4	3.6575	2.3630	1.4690		1.1609	4.3967	4.0133	4.0133	2.1020	2.1020
N5	4.7608	3.3968	2.6296	1.1609		5.4137	5.1325	5.1325	3.1550	3.1550
H6	1.0931	2.0340	3.2862	4.3967	5.4137		1.7909	1.7909	3.6347	3.6347
H7	1.1027	2.1061	2.6644	4.0133	5.1325	1.7909		1.7946	3.0489	2.4694
H8	1.1027	2.1061	2.6644	4.0133	5.1325	1.7909	1.7946		2.4694	3.0489
H9	2.6541	2.1001	1.1058	2.1020	3.1550	3.6347	3.0489	2.4694		1.7820
H10	2.6541	2.1001	1.1058	2.1020	3.1550	3.6347	2.4694	3.0489	1.7820

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.763	O2	C1	H6	106.319
O2	C1	H7	111.473	O2	C1	H8	111.473
O2	C3	C4	109.344	O2	C3	H9	111.392
O2	C3	H10	111.392	C3	C4	N5	178.148
C4	C3	H9	108.629	C4	C3	H10	108.629
H6	C1	H7	109.295	H6	C1	H8	109.295
H7	C1	H8	108.925	H9	C3	H10	107.367

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.081
2	O	-0.266
3	C	0.063
4	C	-0.095
5	N	-0.024
6	H	0.114
7	H	0.065
8	H	0.065
9	H	0.079
10	H	0.079

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

	x	y	z	Total
	-4.312	1.552	0.000	4.583
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.664	0.590	0.000
y	0.590	-29.631	0.000
z	0.000	0.000	-29.699

Traceless
	x	y	z
x	-6.999	0.590	0.000
y	0.590	3.551	0.000
z	0.000	0.000	3.448

Polar
3z²-r²	6.896
x²-y²	-7.034
xy	0.590
xz	0.000
yz	0.000

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

	x	y	z
x	9.393	0.170	0.000
y	0.170	5.673	0.000
z	0.000	0.000	5.301

<r²> (average value of r²) Å²

<r²>	145.314
(<r²>)^1/2	12.055

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-247.277648
Energy at 298.15K	-247.283145
HF Energy	-247.277648
Nuclear repulsion energy	158.352291

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3045	17.10
2	A	3009	3000	4.80
3	A	2971	2962	35.54
4	A	2917	2908	48.18
5	A	2901	2893	31.61
6	A	2250	2243	0.02
7	A	1469	1465	8.66
8	A	1451	1446	6.28
9	A	1438	1433	3.18
10	A	1430	1426	2.24
11	A	1345	1341	12.61
12	A	1267	1263	5.07
13	A	1170	1166	8.66
14	A	1139	1135	2.92
15	A	1061	1058	122.99
16	A	994	991	13.13
17	A	875	872	31.81
18	A	858	855	14.66
19	A	573	571	1.63
20	A	374	373	2.59
21	A	345	344	0.99
22	A	239	238	9.57
23	A	166	166	2.71
24	A	109	109	7.72

Unscaled Zero Point Vibrational Energy (zpe) 16700.6 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 16650.5 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/cc-pVTZ

A	B	C
0.39809	0.10946	0.09287

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.613	-0.762	0.139
O2	1.079	0.442	-0.446
C3	-0.086	0.927	0.214
C4	-1.267	0.049	0.040
N5	-2.181	-0.655	-0.099
H6	2.521	-0.994	-0.424
H7	0.907	-1.601	0.056
H8	1.870	-0.606	1.200
H9	-0.307	1.907	-0.226
H10	0.086	1.066	1.296

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4410	2.3971	2.9941	3.8031	1.0930	1.0999	1.1020	3.3083	2.6482
O2	1.4410		1.4236	2.4275	3.4563	2.0354	2.1100	2.1050	2.0289	2.0996
C3	2.3971	1.4236		1.4819	2.6438	3.3006	2.7205	2.6735	1.0965	1.1046
C4	2.9941	2.4275	1.4819		1.1619	3.9565	2.7293	3.4076	2.1080	2.1076
N5	3.8031	3.4563	2.6438	1.1619		4.7250	3.2330	4.2537	3.1765	3.1699
H6	1.0930	2.0354	3.3006	3.9565	4.7250		1.7896	1.7920	4.0566	3.6239
H7	1.0999	2.1100	2.7205	2.7293	3.2330	1.7896		1.7955	3.7226	3.0536
H8	1.1020	2.1050	2.6735	3.4076	4.2537	1.7920	1.7955		3.6176	2.4469
H9	3.3083	2.0289	1.0965	2.1080	3.1765	4.0566	3.7226	3.6176		1.7824
H10	2.6482	2.0996	1.1046	2.1076	3.1699	3.6239	3.0536	2.4469	1.7824

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.608	O2	C1	H6	106.061
O2	C1	H7	111.584	O2	C1	H8	111.036
O2	C3	C4	113.317	O2	C3	H9	106.519
O2	C3	H10	111.673	C3	C4	N5	178.991
C4	C3	H9	108.765	C4	C3	H10	108.259
H6	C1	H7	109.390	H6	C1	H8	109.447
H7	C1	H8	109.255	H9	C3	H10	108.151

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.083
2	O	-0.264
3	C	0.044
4	C	-0.128
5	N	-0.026
6	H	0.109
7	H	0.082
8	H	0.062
9	H	0.121
10	H	0.084

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

	x	y	z	Total
	2.591	1.269	1.334	3.179
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.518	-5.515	0.505
y	-5.515	-28.599	0.550
z	0.505	0.550	-30.199

Traceless
	x	y	z
x	-7.119	-5.515	0.505
y	-5.515	4.759	0.550
z	0.505	0.550	2.360

Polar
3z²-r²	4.719
x²-y²	-7.918
xy	-5.515
xz	0.505
yz	0.550

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

	x	y	z
x	8.040	0.347	0.174
y	0.347	6.497	0.199
z	0.174	0.199	5.334

<r²> (average value of r²) Å²

<r²>	125.832
(<r²>)^1/2	11.218

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)