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 HSEh1PBE/6-31G

	hartrees
Energy at 0K	-246.906150
Energy at 298.15K	-246.911682
HF Energy	-246.906150
Nuclear repulsion energy	155.627038

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3071	12.11
2	A'	3032	2901	46.74
3	A'	3019	2888	20.46
4	A'	2365	2263	0.45
5	A'	1553	1486	7.30
6	A'	1536	1469	9.25
7	A'	1503	1438	0.38
8	A'	1433	1371	20.79
9	A'	1211	1158	15.23
10	A'	1130	1081	125.53
11	A'	991	948	0.40
12	A'	940	900	31.20
13	A'	553	529	0.50
14	A'	370	354	2.01
15	A'	175	168	1.19
16	A"	3104	2969	51.62
17	A"	3057	2924	29.39
18	A"	1531	1464	13.62
19	A"	1268	1213	2.06
20	A"	1175	1124	1.92
21	A"	1048	1002	1.63
22	A"	379	362	0.34
23	A"	225	215	6.51
24	A"	85	82	0.82

Unscaled Zero Point Vibrational Energy (zpe) 17446.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16689.2 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 HSEh1PBE/6-31G

A	B	C
0.94689	0.08117	0.07695

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.144	-0.450	0.000
O2	-0.713	-0.631	0.000
C3	0.000	0.618	0.000
C4	1.428	0.337	0.000
N5	2.576	0.121	0.000
H6	-2.569	-1.453	0.000
H7	-2.480	0.091	0.895
H8	-2.480	0.091	-0.895
H9	-0.254	1.218	-0.888
H10	-0.254	1.218	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4430	2.3956	3.6582	4.7552	1.0889	1.0983	1.0983	2.6726	2.6726
O2	1.4430		1.4377	2.3494	3.3739	2.0300	2.1084	2.1084	2.1012	2.1012
C3	2.3956	1.4377		1.4555	2.6240	3.2995	2.6889	2.6889	1.1012	1.1012
C4	3.6582	2.3494	1.4555		1.1684	4.3793	4.0170	4.0170	2.0962	2.0962
N5	4.7552	3.3739	2.6240	1.1684		5.3805	5.1352	5.1352	3.1628	3.1628
H6	1.0889	2.0300	3.2995	4.3793	5.3805		1.7865	1.7865	3.6439	3.6439
H7	1.0983	2.1084	2.6889	4.0170	5.1352	1.7865		1.7902	3.0667	2.4950
H8	1.0983	2.1084	2.6889	4.0170	5.1352	1.7865	1.7902		2.4950	3.0667
H9	2.6726	2.1012	1.1012	2.0962	3.1628	3.6439	3.0667	2.4950		1.7759
H10	2.6726	2.1012	1.1012	2.0962	3.1628	3.6439	2.4950	3.0667	1.7759

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.527	O2	C1	H6	105.748
O2	C1	H7	111.401	O2	C1	H8	111.401
O2	C3	C4	108.587	O2	C3	H9	111.015
O2	C3	H10	111.015	C3	C4	N5	179.525
C4	C3	H9	109.362	C4	C3	H10	109.362
H6	C1	H7	109.529	H6	C1	H8	109.529
H7	C1	H8	109.166	H9	C3	H10	107.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	O	-0.515
3	C	-0.084
4	C	0.175
5	N	-0.287
6	H	0.205
7	H	0.163
8	H	0.163
9	H	0.206
10	H	0.206

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

	x	y	z	Total
	-4.576	2.066	0.000	5.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.405	0.715	0.000
y	0.715	-29.131	0.000
z	0.000	0.000	-29.160

Traceless
	x	y	z
x	-6.259	0.715	0.000
y	0.715	3.151	0.000
z	0.000	0.000	3.108

Polar
3z²-r²	6.217
x²-y²	-6.274
xy	0.715
xz	0.000
yz	0.000

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

	x	y	z
x	7.970	0.084	0.000
y	0.084	4.521	0.000
z	0.000	0.000	4.121

<r²> (average value of r²) Å²

<r²>	144.638
(<r²>)^1/2	12.027

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-246.909249
Energy at 298.15K	-246.914870
HF Energy	-246.909249
Nuclear repulsion energy	158.442069

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3072	12.78
2	A	3159	3022	2.50
3	A	3122	2987	38.26
4	A	3043	2911	36.60
5	A	3039	2907	24.27
6	A	2343	2241	0.15
7	A	1547	1480	12.57
8	A	1531	1464	14.29
9	A	1514	1449	7.55
10	A	1502	1437	1.87
11	A	1404	1343	5.09
12	A	1313	1256	4.31
13	A	1210	1158	9.58
14	A	1176	1125	2.66
15	A	1127	1078	99.13
16	A	1038	993	8.37
17	A	943	902	28.69
18	A	893	855	18.59
19	A	604	577	3.64
20	A	382	365	3.62
21	A	365	349	1.68
22	A	246	236	13.15
23	A	175	168	3.64
24	A	115	110	11.01

Unscaled Zero Point Vibrational Energy (zpe) 17501.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16741.5 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 HSEh1PBE/6-31G

A	B	C
0.38569	0.11202	0.09386

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.591	-0.778	0.141
O2	1.080	0.446	-0.438
C3	-0.098	0.948	0.209
C4	-1.256	0.064	0.044
N5	-2.149	-0.678	-0.102
H6	2.495	-1.013	-0.419
H7	0.871	-1.599	0.038
H8	1.837	-0.639	1.202
H9	-0.302	1.916	-0.253
H10	0.077	1.109	1.284

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4480	2.4159	2.9697	3.7484	1.0888	1.0964	1.0979	3.3163	2.6754
O2	1.4480		1.4347	2.4153	3.4351	2.0328	2.1110	2.1078	2.0258	2.1002
C3	2.4159	1.4347		1.4664	2.6356	3.3109	2.7309	2.6925	1.0923	1.1007
C4	2.9697	2.4153	1.4664		1.1698	3.9292	2.6997	3.3764	2.1051	2.0993
N5	3.7484	3.4351	2.6356	1.1698		4.6662	3.1602	4.1937	3.1881	3.1729
H6	1.0888	2.0328	3.3109	3.9292	4.6662		1.7858	1.7879	4.0533	3.6392
H7	1.0964	2.1110	2.7309	2.6997	3.1602	1.7858		1.7911	3.7177	3.0846
H8	1.0979	2.1078	2.6925	3.3764	4.1937	1.7879	1.7911		3.6365	2.4818
H9	3.3163	2.0258	1.0923	2.1051	3.1881	4.0533	3.7177	3.6365		1.7776
H10	2.6754	2.1002	1.1007	2.0993	3.1729	3.6392	3.0846	2.4818	1.7776

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.872	O2	C1	H6	105.644
O2	C1	H7	111.380	O2	C1	H8	111.020
O2	C3	C4	112.718	O2	C3	H9	105.780
O2	C3	H10	111.176	C3	C4	N5	177.594
C4	C3	H9	109.851	C4	C3	H10	108.888
H6	C1	H7	109.618	H6	C1	H8	109.693
H7	C1	H8	109.416	H9	C3	H10	108.308

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.250
2	O	-0.500
3	C	-0.115
4	C	0.165
5	N	-0.296
6	H	0.202
7	H	0.185
8	H	0.161
9	H	0.242
10	H	0.206

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

	x	y	z	Total
	2.277	1.109	1.733	3.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.106	-6.460	0.905
y	-6.460	-27.875	0.731
z	0.905	0.731	-29.806

Traceless
	x	y	z
x	-7.265	-6.460	0.905
y	-6.460	5.081	0.731
z	0.905	0.731	2.184

Polar
3z²-r²	4.368
x²-y²	-8.231
xy	-6.460
xz	0.905
yz	0.731

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

	x	y	z
x	6.636	0.495	0.161
y	0.495	5.373	0.204
z	0.161	0.204	4.166

<r²> (average value of r²) Å²

<r²>	124.419
(<r²>)^1/2	11.154

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)