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 B2PLYP/STO-3G

	hartrees
Energy at 0K	-243.709370
Energy at 298.15K	-243.714698
HF Energy	-243.599289
Nuclear repulsion energy	152.559374

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 B2PLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3494	1.09
2	A'	3284	3284	10.53
3	A'	3279	3279	4.14
4	A'	2291	2291	34.60
5	A'	1696	1696	4.74
6	A'	1665	1665	0.73
7	A'	1611	1611	8.48
8	A'	1480	1480	39.99
9	A'	1279	1279	4.03
10	A'	1228	1228	17.30
11	A'	1037	1037	2.89
12	A'	976	976	4.72
13	A'	540	540	0.40
14	A'	411	411	0.70
15	A'	173	173	1.46
16	A"	3434	3434	9.39
17	A"	3375	3375	3.28
18	A"	1672	1672	4.75
19	A"	1303	1303	1.40
20	A"	1206	1206	2.93
21	A"	1071	1071	1.15
22	A"	361	361	0.78
23	A"	250	250	2.40
24	A"	94	94	0.04

Unscaled Zero Point Vibrational Energy (zpe) 18605.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18605.1 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 B2PLYP/STO-3G

A	B	C
0.90313	0.07843	0.07424

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-0.277	0.000
O2	-0.765	-0.654	0.000
C3	0.000	0.604	0.000
C4	1.470	0.255	0.000
N5	2.645	-0.016	0.000
H6	-2.756	-1.222	0.000
H7	-2.461	0.311	0.900
H8	-2.461	0.311	-0.900
H9	-0.220	1.226	-0.900
H10	-0.220	1.226	0.900

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4678	2.3541	3.6921	4.8349	1.1049	1.1103	1.1103	2.6314	2.6314
O2	1.4678		1.4722	2.4130	3.4687	2.0706	2.1490	2.1490	2.1547	2.1547
C3	2.3541	1.4722		1.5111	2.7161	3.3058	2.6364	2.6364	1.1164	1.1164
C4	3.6921	2.4130	1.5111		1.2050	4.4770	4.0331	4.0331	2.1471	2.1471
N5	4.8349	3.4687	2.7161	1.2050		5.5337	5.1942	5.1942	3.2492	3.2492
H6	1.1049	2.0706	3.3058	4.4770	5.5337		1.8019	1.8019	3.6379	3.6379
H7	1.1103	2.1490	2.6364	4.0331	5.1942	1.8019		1.8000	3.0166	2.4203
H8	1.1103	2.1490	2.6364	4.0331	5.1942	1.8019	1.8000		2.4203	3.0166
H9	2.6314	2.1547	1.1164	2.1471	3.2492	3.6379	3.0166	2.4203		1.8009
H10	2.6314	2.1547	1.1164	2.1471	3.2492	3.6379	2.4203	3.0166	1.8009

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	106.398	O2	C1	H6	106.333
O2	C1	H7	112.186	O2	C1	H8	112.186
O2	C3	C4	107.955	O2	C3	H9	111.959
O2	C3	H10	111.959	C3	C4	N5	179.634
C4	C3	H9	108.676	C4	C3	H10	108.676
H6	C1	H7	108.864	H6	C1	H8	108.864
H7	C1	H8	108.310	H9	C3	H10	107.530

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	O	-0.173
3	C	-0.024
4	C	0.061
5	N	-0.165
6	H	0.086
7	H	0.069
8	H	0.069
9	H	0.092
10	H	0.092

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

	x	y	z	Total
	-3.369	1.674	0.000	3.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.318	0.411	0.000
y	0.411	-27.155	0.000
z	0.000	0.000	-26.943

Traceless
	x	y	z
x	-6.269	0.411	0.000
y	0.411	2.975	0.000
z	0.000	0.000	3.293

Polar
3z²-r²	6.586
x²-y²	-6.163
xy	0.411
xz	0.000
yz	0.000

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

	x	y	z
x	5.115	0.009	0.000
y	0.009	2.405	0.000
z	0.000	0.000	2.047

<r²> (average value of r²) Å²

<r²>	147.605
(<r²>)^1/2	12.149

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-243.711602
Energy at 298.15K	-243.717011
HF Energy	-243.601100
Nuclear repulsion energy	155.326020

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 B2PLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3497	0.71
2	A	3441	3441	6.96
3	A	3432	3432	1.37
4	A	3307	3307	3.42
5	A	3289	3289	7.48
6	A	2272	2272	34.45
7	A	1693	1693	5.57
8	A	1671	1671	4.44
9	A	1633	1633	2.55
10	A	1610	1610	4.16
11	A	1465	1465	27.20
12	A	1378	1378	3.35
13	A	1261	1261	2.67
14	A	1237	1237	25.29
15	A	1205	1205	2.54
16	A	1078	1078	0.69
17	A	988	988	5.76
18	A	910	910	14.57
19	A	595	595	0.58
20	A	427	427	1.38
21	A	353	353	0.43
22	A	260	260	4.38
23	A	179	179	3.35
24	A	119	119	5.44

Unscaled Zero Point Vibrational Energy (zpe) 18649.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18649.5 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 B2PLYP/STO-3G

A	B	C
0.37936	0.10620	0.09032

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	-0.807	0.149
O2	1.143	0.451	-0.480
C3	-0.036	0.938	0.239
C4	-1.273	0.071	0.046
N5	-2.242	-0.628	-0.118
H6	2.468	-1.140	-0.401
H7	0.792	-1.596	0.078
H8	1.831	-0.667	1.219
H9	-0.251	1.949	-0.168
H10	0.147	1.033	1.335

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4694	2.3727	2.9764	3.8243	1.1048	1.1097	1.1100	3.3185	2.6104
O2	1.4694		1.4646	2.5018	3.5710	2.0710	2.1501	2.1471	2.0710	2.1515
C3	2.3727	1.4646		1.5237	2.7291	3.3156	2.6708	2.6501	1.1110	1.1155
C4	2.9764	2.5018	1.5237		1.2055	3.9569	2.6538	3.3996	2.1493	2.1459
N5	3.8243	3.5710	2.7291	1.2055		4.7455	3.1903	4.2868	3.2569	3.2520
H6	1.1048	2.0710	3.3156	3.9569	4.7455		1.8016	1.8030	4.1217	3.6220
H7	1.1097	2.1501	2.6708	2.6538	3.1903	1.8016		1.8010	3.7038	2.9844
H8	1.1100	2.1471	2.6501	3.3996	4.2868	1.8030	1.8010		3.6204	2.3960
H9	3.3185	2.0710	1.1110	2.1493	3.2569	4.1217	3.7038	3.6204		1.8054
H10	2.6104	2.1515	1.1155	2.1459	3.2520	3.6220	2.9844	2.3960	1.8054

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.932	O2	C1	H6	106.261
O2	C1	H7	112.203	O2	C1	H8	111.938
O2	C3	C4	113.680	O2	C3	H9	106.228
O2	C3	H10	112.293	C3	C4	N5	179.084
C4	C3	H9	108.303	C4	C3	H10	107.797
H6	C1	H7	108.893	H6	C1	H8	108.996
H7	C1	H8	108.459	H9	C3	H10	108.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	O	-0.172
3	C	-0.024
4	C	0.045
5	N	-0.170
6	H	0.086
7	H	0.077
8	H	0.069
9	H	0.106
10	H	0.092

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

	x	y	z	Total
	1.981	0.874	1.291	2.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.531	-4.319	0.494
y	-4.319	-26.435	0.437
z	0.494	0.437	-27.341

Traceless
	x	y	z
x	-6.643	-4.319	0.494
y	-4.319	4.000	0.437
z	0.494	0.437	2.642

Polar
3z²-r²	5.284
x²-y²	-7.095
xy	-4.319
xz	0.494
yz	0.437

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

	x	y	z
x	4.127	0.216	0.100
y	0.216	3.090	0.100
z	0.100	0.100	2.155

<r²> (average value of r²) Å²

<r²>	127.126
(<r²>)^1/2	11.275

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/STO-3G

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: B2PLYP/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)