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 HF/CEP-31G

	hartrees
Energy at 0K	-44.594372
Energy at 298.15K	-44.600023
HF Energy	-44.594372
Nuclear repulsion energy	84.647883

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3039	45.39
2	A'	3240	2921	54.63
3	A'	3207	2890	77.47
4	A'	2530	2280	3.34
5	A'	1653	1490	4.42
6	A'	1638	1477	7.01
7	A'	1606	1448	0.24
8	A'	1549	1397	54.50
9	A'	1322	1191	60.90
10	A'	1233	1111	155.19
11	A'	1033	931	9.69
12	A'	1018	917	50.28
13	A'	578	521	1.65
14	A'	381	344	3.20
15	A'	190	171	1.38
16	A"	3296	2971	47.89
17	A"	3286	2962	98.98
18	A"	1634	1473	12.26
19	A"	1368	1233	1.35
20	A"	1264	1140	6.77
21	A"	1133	1022	5.87
22	A"	408	368	0.83
23	A"	205	185	8.81
24	A"	80	72	1.84

Unscaled Zero Point Vibrational Energy (zpe) 18611.7 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 16776.6 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 HF/CEP-31G

A	B	C
0.95579	0.07998	0.07592

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.166	-0.451	0.000
O2	-0.731	-0.592	0.000
C3	0.000	0.634	0.000
C4	1.454	0.312	0.000
N5	2.592	0.088	0.000
H6	-2.565	-1.456	0.000
H7	-2.502	0.079	0.892
H8	-2.502	0.079	-0.892
H9	-0.226	1.226	-0.886
H10	-0.226	1.226	0.886

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4410	2.4222	3.6987	4.7881	1.0814	1.0907	1.0907	2.7129	2.7129
O2	1.4410		1.4275	2.3645	3.3924	2.0270	2.0929	2.0929	2.0845	2.0845
C3	2.4222	1.4275		1.4889	2.6489	3.3086	2.7136	2.7136	1.0894	1.0894
C4	3.6987	2.3645	1.4889		1.1601	4.3903	4.0616	4.0616	2.1076	2.1076
N5	4.7881	3.3924	2.6489	1.1601		5.3834	5.1715	5.1715	3.1655	3.1655
H6	1.0814	2.0270	3.3086	4.3903	5.3834		1.7763	1.7763	3.6673	3.6673
H7	1.0907	2.0929	2.7136	4.0616	5.1715	1.7763		1.7840	3.1077	2.5487
H8	1.0907	2.0929	2.7136	4.0616	5.1715	1.7763	1.7840		2.5487	3.1077
H9	2.7129	2.0845	1.0894	2.1076	3.1655	3.6673	3.1077	2.5487		1.7724
H10	2.7129	2.0845	1.0894	2.1076	3.1655	3.6673	2.5487	3.1077	1.7724

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.214	O2	C1	H6	106.070
O2	C1	H7	110.758	O2	C1	H8	110.758
O2	C3	C4	108.323	O2	C3	H9	111.120
O2	C3	H10	111.120	C3	C4	N5	178.598
C4	C3	H9	108.667	C4	C3	H10	108.667
H6	C1	H7	109.728	H6	C1	H8	109.728
H7	C1	H8	109.736	H9	C3	H10	108.878

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.188
2	O	-0.403
3	C	-0.076
4	C	-0.415
5	N	0.353
6	H	0.195
7	H	0.126
8	H	0.126
9	H	0.141
10	H	0.141

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

	x	y	z	Total
	-5.287	2.538	0.000	5.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.069	0.726	0.000
y	0.726	-29.739	0.000
z	0.000	0.000	-29.276

Traceless
	x	y	z
x	-7.562	0.726	0.000
y	0.726	3.433	0.000
z	0.000	0.000	4.128

Polar
3z²-r²	8.256
x²-y²	-7.330
xy	0.726
xz	0.000
yz	0.000

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

	x	y	z
x	7.347	0.053	0.000
y	0.053	4.225	0.000
z	0.000	0.000	3.853

<r²> (average value of r²) Å²

<r²>	116.471
(<r²>)^1/2	10.792

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-44.596793
Energy at 298.15K	-44.602580
HF Energy	-44.596793
Nuclear repulsion energy	85.924677

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3040	47.39
2	A	3364	3032	16.53
3	A	3300	2974	85.68
4	A	3262	2941	49.36
5	A	3214	2897	67.87
6	A	2510	2263	1.10
7	A	1643	1481	15.76
8	A	1635	1474	9.78
9	A	1629	1469	3.43
10	A	1607	1449	0.37
11	A	1519	1369	23.06
12	A	1410	1271	8.28
13	A	1318	1188	60.55
14	A	1268	1143	9.70
15	A	1246	1123	117.21
16	A	1131	1019	12.07
17	A	987	890	62.52
18	A	946	853	33.70
19	A	635	572	2.10
20	A	406	366	0.49
21	A	390	351	5.70
22	A	269	242	21.58
23	A	175	158	2.49
24	A	111	100	14.50

Unscaled Zero Point Vibrational Energy (zpe) 18672.1 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 16831.0 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 HF/CEP-31G

A	B	C
0.40119	0.10682	0.09077

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.664	-0.752	0.136
O2	1.068	0.435	-0.431
C3	-0.100	0.940	0.206
C4	-1.285	0.033	0.034
N5	-2.204	-0.665	-0.088
H6	2.561	-0.938	-0.439
H7	0.990	-1.602	0.051
H8	1.922	-0.586	1.182
H9	-0.319	1.892	-0.258
H10	0.061	1.089	1.272

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4434	2.4448	3.0530	3.8753	1.0817	1.0886	1.0907	3.3279	2.6924
O2	1.4434		1.4231	2.4318	3.4689	2.0281	2.0947	2.0917	2.0191	2.0840
C3	2.4448	1.4231		1.5014	2.6623	3.3201	2.7703	2.7154	1.0819	1.0886
C4	3.0530	2.4318	1.5014		1.1609	3.9949	2.8019	3.4625	2.1151	2.1112
N5	3.8753	3.4689	2.6623	1.1609		4.7860	3.3316	4.3183	3.1815	3.1712
H6	1.0817	2.0281	3.3201	3.9949	4.7860		1.7750	1.7774	4.0416	3.6451
H7	1.0886	2.0947	2.7703	2.8019	3.3316	1.7750		1.7839	3.7443	3.0982
H8	1.0907	2.0917	2.7154	3.4625	4.3183	1.7774	1.7839		3.6389	2.5061
H9	3.3279	2.0191	1.0819	2.1151	3.1815	4.0416	3.7443	3.6389		1.7697
H10	2.6924	2.0840	1.0886	2.1112	3.1712	3.6451	3.0982	2.5061	1.7697

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	117.052	O2	C1	H6	105.984
O2	C1	H7	110.866	O2	C1	H8	110.492
O2	C3	C4	112.481	O2	C3	H9	106.625
O2	C3	H10	111.440	C3	C4	N5	179.453
C4	C3	H9	108.841	C4	C3	H10	108.146
H6	C1	H7	109.740	H6	C1	H8	109.807
H7	C1	H8	109.881	H9	C3	H10	109.242

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.236
2	O	-0.399
3	C	0.009
4	C	-0.537
5	N	0.353
6	H	0.190
7	H	0.152
8	H	0.131
9	H	0.205
10	H	0.133

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

	x	y	z	Total
	2.699	1.176	2.112	3.623
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.855	-7.234	1.331
y	-7.234	-28.498	0.954
z	1.331	0.954	-30.309

Traceless
	x	y	z
x	-8.452	-7.234	1.331
y	-7.234	5.584	0.954
z	1.331	0.954	2.868

Polar
3z²-r²	5.736
x²-y²	-9.357
xy	-7.234
xz	1.331
yz	0.954

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

	x	y	z
x	6.263	0.559	0.117
y	0.559	4.956	0.196
z	0.117	0.196	3.908

<r²> (average value of r²) Å²

<r²>	102.692
(<r²>)^1/2	10.134

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)