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	-246.844177
Energy at 298.15K	-246.849616
HF Energy	-246.666787
Nuclear repulsion energy	154.453084

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'	3205	3205	14.34
2	A'	3037	3037	46.24
3	A'	3025	3025	20.37
4	A'	2251	2251	1.77
5	A'	1570	1570	3.41
6	A'	1556	1556	8.19
7	A'	1512	1512	0.60
8	A'	1437	1437	27.55
9	A'	1210	1210	11.83
10	A'	1090	1090	125.69
11	A'	966	966	1.19
12	A'	907	907	28.79
13	A'	530	530	0.46
14	A'	362	362	2.10
15	A'	169	169	1.24
16	A"	3104	3104	53.94
17	A"	3062	3062	31.90
18	A"	1546	1546	10.15
19	A"	1265	1265	1.70
20	A"	1175	1175	2.84
21	A"	1057	1057	2.21
22	A"	350	350	0.41
23	A"	217	217	6.33
24	A"	83	83	0.94

Unscaled Zero Point Vibrational Energy (zpe) 17343.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17343.6 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 B2PLYP/6-31G

A	B	C
0.92727	0.08001	0.07578

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	-2.164	-0.455	0.000
O2	-0.715	-0.634	0.000
C3	0.000	0.631	0.000
C4	1.437	0.341	0.000
N5	2.596	0.116	0.000
H6	-2.578	-1.462	0.000
H7	-2.497	0.085	0.896
H8	-2.497	0.085	-0.896
H9	-0.257	1.226	-0.889
H10	-0.257	1.226	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4593	2.4214	3.6876	4.7938	1.0885	1.0975	1.0975	2.6928	2.6928
O2	1.4593		1.4533	2.3625	3.3950	2.0385	2.1191	2.1191	2.1113	2.1113
C3	2.4214	1.4533		1.4661	2.6466	3.3209	2.7082	2.7082	1.0999	1.0999
C4	3.6876	2.3625	1.4661		1.1806	4.4010	4.0423	4.0423	2.1081	2.1081
N5	4.7938	3.3950	2.6466	1.1806		5.4091	5.1707	5.1707	3.1879	3.1879
H6	1.0885	2.0385	3.3209	4.4010	5.4091		1.7889	1.7889	3.6606	3.6606
H7	1.0975	2.1191	2.7082	4.0423	5.1707	1.7889		1.7916	3.0826	2.5134
H8	1.0975	2.1191	2.7082	4.0423	5.1707	1.7889	1.7916		2.5134	3.0826
H9	2.6928	2.1113	1.0999	2.1081	3.1879	3.6606	3.0826	2.5134		1.7779
H10	2.6928	2.1113	1.0999	2.1081	3.1879	3.6606	2.5134	3.0826	1.7779

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.472	O2	C1	H6	105.355
O2	C1	H7	111.162	O2	C1	H8	111.162
O2	C3	C4	108.044	O2	C3	H9	110.808
O2	C3	H10	110.808	C3	C4	N5	179.531
C4	C3	H9	109.663	C4	C3	H10	109.663
H6	C1	H7	109.842	H6	C1	H8	109.842
H7	C1	H8	109.409	H9	C3	H10	107.852

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.154
2	O	-0.529
3	C	-0.024
4	C	0.136
5	N	-0.247
6	H	0.180
7	H	0.140
8	H	0.140
9	H	0.179
10	H	0.179

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

	x	y	z	Total
	-4.551	2.092	0.000	5.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.735	0.773	0.000
y	0.773	-29.435	0.000
z	0.000	0.000	-29.457

Traceless
	x	y	z
x	-6.289	0.773	0.000
y	0.773	3.161	0.000
z	0.000	0.000	3.128

Polar
3z²-r²	6.256
x²-y²	-6.300
xy	0.773
xz	0.000
yz	0.000

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

	x	y	z
x	7.898	0.107	0.000
y	0.107	4.529	0.000
z	0.000	0.000	4.097

<r²> (average value of r²) Å²

<r²>	146.670
(<r²>)^1/2	12.111

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-246.846943
Energy at 298.15K	-246.852483
HF Energy	-246.669252
Nuclear repulsion energy	157.183920

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	3207	3207	15.11
2	A	3159	3159	3.99
3	A	3123	3123	40.47
4	A	3047	3047	38.13
5	A	3045	3045	23.98
6	A	2229	2229	2.01
7	A	1563	1563	10.39
8	A	1547	1547	11.01
9	A	1535	1535	4.43
10	A	1511	1511	0.30
11	A	1409	1409	8.18
12	A	1310	1310	3.25
13	A	1209	1209	6.60
14	A	1177	1177	2.68
15	A	1096	1096	85.87
16	A	1035	1035	25.29
17	A	916	916	30.30
18	A	858	858	17.84
19	A	583	583	3.67
20	A	376	376	4.29
21	A	343	343	0.98
22	A	240	240	12.23
23	A	172	172	4.11
24	A	112	112	10.68

Unscaled Zero Point Vibrational Energy (zpe) 17400.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17400.9 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
0.37863	0.11020	0.09232

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	1.606	-0.787	0.144
O2	1.086	0.449	-0.446
C3	-0.100	0.959	0.214
C4	-1.267	0.067	0.046
N5	-2.165	-0.686	-0.103
H6	2.511	-1.013	-0.417
H7	0.888	-1.607	0.040
H8	1.849	-0.640	1.204
H9	-0.298	1.925	-0.252
H10	0.082	1.114	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4643	2.4419	2.9991	3.7809	1.0884	1.0955	1.0972	3.3373	2.6908
O2	1.4643		1.4503	2.4346	3.4612	2.0412	2.1222	2.1185	2.0334	2.1099
C3	2.4419	1.4503		1.4778	2.6589	3.3322	2.7553	2.7083	1.0913	1.0993
C4	2.9991	2.4346	1.4778		1.1819	3.9568	2.7296	3.3986	2.1167	2.1110
N5	3.7809	3.4612	2.6589	1.1819		4.6983	3.1927	4.2218	3.2139	3.1978
H6	1.0884	2.0412	3.3322	3.9568	4.6983		1.7879	1.7901	4.0683	3.6502
H7	1.0955	2.1222	2.7553	2.7296	3.1927	1.7879		1.7924	3.7381	3.1000
H8	1.0972	2.1185	2.7083	3.3986	4.2218	1.7901	1.7924		3.6483	2.4908
H9	3.3373	2.0334	1.0913	2.1167	3.2139	4.0683	3.7381	3.6483		1.7805
H10	2.6908	2.1099	1.0993	2.1110	3.1978	3.6502	3.1000	2.4908	1.7805

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.817	O2	C1	H6	105.242
O2	C1	H7	111.192	O2	C1	H8	110.785
O2	C3	C4	112.489	O2	C3	H9	105.396
O2	C3	H10	110.945	C3	C4	N5	177.291
C4	C3	H9	110.047	C4	C3	H10	109.117
H6	C1	H7	109.902	H6	C1	H8	109.981
H7	C1	H8	109.660	H9	C3	H10	108.741

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.173
2	O	-0.515
3	C	-0.051
4	C	0.127
5	N	-0.258
6	H	0.178
7	H	0.161
8	H	0.138
9	H	0.214
10	H	0.180

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

	x	y	z	Total
	2.235	1.067	1.765	3.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.456	-6.586	0.929
y	-6.586	-28.259	0.714
z	0.929	0.714	-30.116

Traceless
	x	y	z
x	-7.268	-6.586	0.929
y	-6.586	5.027	0.714
z	0.929	0.714	2.242

Polar
3z²-r²	4.483
x²-y²	-8.196
xy	-6.586
xz	0.929
yz	0.714

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

	x	y	z
x	6.575	0.439	0.145
y	0.439	5.367	0.186
z	0.145	0.186	4.159

<r²> (average value of r²) Å²

<r²>	126.336
(<r²>)^1/2	11.240

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)