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/6-31G*

	hartrees
Energy at 0K	-247.001994
Energy at 298.15K	-247.007558
HF Energy	-246.761940
Nuclear repulsion energy	156.721017

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3037	18.19
2	A'	3040	2885	51.38
3	A'	3024	2870	22.57
4	A'	2316	2198	1.74
5	A'	1564	1485	2.59
6	A'	1546	1467	7.56
7	A'	1518	1441	1.05
8	A'	1444	1371	46.36
9	A'	1247	1184	43.64
10	A'	1175	1115	134.48
11	A'	1005	954	32.69
12	A'	963	914	7.66
13	A'	544	517	1.43
14	A'	381	362	2.28
15	A'	180	171	2.30
16	A"	3096	2939	51.35
17	A"	3056	2901	34.50
18	A"	1537	1459	7.13
19	A"	1283	1218	3.31
20	A"	1203	1142	3.42
21	A"	1058	1004	1.84
22	A"	371	352	1.93
23	A"	234	222	4.58
24	A"	89	85	0.10

Unscaled Zero Point Vibrational Energy (zpe) 17536.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 16646.0 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/6-31G*

A	B	C
0.97964	0.08194	0.07785

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	-0.355	0.000
O2	-0.738	-0.606	0.000
C3	0.000	0.594	0.000
C4	1.433	0.269	0.000
N5	2.579	0.044	0.000
H6	-2.622	-1.329	0.000
H7	-2.441	0.205	0.893
H8	-2.441	0.205	-0.893
H9	-0.222	1.207	-0.887
H10	-0.222	1.207	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4185	2.3354	3.6214	4.7293	1.0892	1.0983	1.0983	2.6231	2.6231
O2	1.4185		1.4082	2.3405	3.3793	2.0186	2.0874	2.0874	2.0825	2.0825
C3	2.3354	1.4082		1.4699	2.6366	3.2516	2.6282	2.6282	1.1006	1.1006
C4	3.6214	2.3405	1.4699		1.1669	4.3589	3.9766	3.9766	2.0995	2.0995
N5	4.7293	3.3793	2.6366	1.1669		5.3790	5.1010	5.1010	3.1595	3.1595
H6	1.0892	2.0186	3.2516	4.3589	5.3790		1.7844	1.7844	3.6021	3.6021
H7	1.0983	2.0874	2.6282	3.9766	5.1010	1.7844		1.7862	3.0157	2.4343
H8	1.0983	2.0874	2.6282	3.9766	5.1010	1.7844	1.7862		2.4343	3.0157
H9	2.6231	2.0825	1.1006	2.0995	3.1595	3.6021	3.0157	2.4343		1.7739
H10	2.6231	2.0825	1.1006	2.0995	3.1595	3.6021	2.4343	3.0157	1.7739

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.418	O2	C1	H6	106.474
O2	C1	H7	111.437	O2	C1	H8	111.437
O2	C3	C4	108.795	O2	C3	H9	111.621
O2	C3	H10	111.621	C3	C4	N5	178.294
C4	C3	H9	108.668	C4	C3	H10	108.668
H6	C1	H7	109.318	H6	C1	H8	109.318
H7	C1	H8	108.805	H9	C3	H10	107.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	O	-0.470
3	C	-0.065
4	C	0.320
5	N	-0.420
6	H	0.186
7	H	0.147
8	H	0.147
9	H	0.181
10	H	0.181

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

	x	y	z	Total
	-4.286	1.805	0.000	4.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.725	0.750	0.000
y	0.750	-29.067	0.000
z	0.000	0.000	-29.149

Traceless
	x	y	z
x	-6.618	0.750	0.000
y	0.750	3.371	0.000
z	0.000	0.000	3.247

Polar
3z²-r²	6.494
x²-y²	-6.659
xy	0.750
xz	0.000
yz	0.000

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

	x	y	z
x	7.780	-0.007	0.000
y	-0.007	4.557	0.000
z	0.000	0.000	4.280

<r²> (average value of r²) Å²

<r²>	143.181
(<r²>)^1/2	11.966

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-247.004518
Energy at 298.15K	-247.010182
HF Energy	-246.764091
Nuclear repulsion energy	159.546483

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3038	18.93
2	A	3155	2995	6.06
3	A	3118	2959	37.69
4	A	3051	2896	42.27
5	A	3045	2890	26.24
6	A	2298	2181	1.88
7	A	1557	1478	9.16
8	A	1539	1461	6.36
9	A	1527	1450	3.00
10	A	1516	1439	0.21
11	A	1419	1347	19.04
12	A	1334	1266	6.67
13	A	1240	1177	35.36
14	A	1205	1144	7.80
15	A	1173	1113	111.54
16	A	1053	1000	7.18
17	A	955	907	32.45
18	A	909	862	20.73
19	A	598	568	2.08
20	A	397	377	2.69
21	A	359	341	1.28
22	A	258	245	10.41
23	A	179	170	4.08
24	A	120	114	8.82

Unscaled Zero Point Vibrational Energy (zpe) 17602.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 16707.8 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 B2PLYP/6-31G*

A	B	C
0.39767	0.11248	0.09489

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.585	-0.760	0.138
O2	1.070	0.425	-0.445
C3	-0.059	0.925	0.209
C4	-1.256	0.059	0.042
N5	-2.175	-0.643	-0.097
H6	2.480	-1.018	-0.428
H7	0.869	-1.588	0.076
H8	1.856	-0.602	1.191
H9	-0.277	1.904	-0.224
H10	0.110	1.057	1.288

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4174	2.3548	2.9577	3.7691	1.0896	1.0971	1.0987	3.2698	2.6075
O2	1.4174		1.3971	2.4045	3.4342	2.0173	2.0896	2.0857	2.0124	2.0799
C3	2.3548	1.3971		1.4872	2.6516	3.2594	2.6824	2.6390	1.0921	1.1003
C4	2.9577	2.4045	1.4872		1.1646	3.9157	2.6881	3.3824	2.1056	2.1010
N5	3.7691	3.4342	2.6516	1.1646		4.6816	3.1918	4.2322	3.1786	3.1666
H6	1.0896	2.0173	3.2594	3.9157	4.6816		1.7817	1.7836	4.0220	3.5868
H7	1.0971	2.0896	2.6824	2.6881	3.1918	1.7817		1.7865	3.6873	3.0072
H8	1.0987	2.0857	2.6390	3.3824	4.2322	1.7836	1.7865		3.5823	2.4109
H9	3.2698	2.0124	1.0921	2.1056	3.1786	4.0220	3.6873	3.5823		1.7758
H10	2.6075	2.0799	1.1003	2.1010	3.1666	3.5868	3.0072	2.4109	1.7758

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.579	O2	C1	H6	106.429
O2	C1	H7	111.776	O2	C1	H8	111.355
O2	C3	C4	112.912	O2	C3	H9	107.251
O2	C3	H10	112.231	C3	C4	N5	178.523
C4	C3	H9	108.466	C4	C3	H10	107.641
H6	C1	H7	109.136	H6	C1	H8	109.187
H7	C1	H8	108.890	H9	C3	H10	108.191

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	O	-0.504
3	C	-0.058
4	C	0.324
5	N	-0.463
6	H	0.184
7	H	0.172
8	H	0.147
9	H	0.219
10	H	0.189

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

	x	y	z	Total
	2.527	1.243	1.524	3.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.285	-5.729	0.678
y	-5.729	-27.784	0.607
z	0.678	0.607	-29.619

Traceless
	x	y	z
x	-7.584	-5.729	0.678
y	-5.729	5.168	0.607
z	0.678	0.607	2.415

Polar
3z²-r²	4.830
x²-y²	-8.501
xy	-5.729
xz	0.678
yz	0.607

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

	x	y	z
x	6.601	0.461	0.174
y	0.461	5.349	0.202
z	0.174	0.202	4.278

<r²> (average value of r²) Å²

<r²>	123.225
(<r²>)^1/2	11.101

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)