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/SDD

	hartrees
Energy at 0K	-245.713695
Energy at 298.15K	-245.719391
HF Energy	-245.713695
Nuclear repulsion energy	156.218518

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3030	31.36
2	A'	3226	2905	45.00
3	A'	3200	2881	64.54
4	A'	2543	2290	4.00
5	A'	1660	1494	6.15
6	A'	1648	1484	6.66
7	A'	1615	1454	0.34
8	A'	1554	1399	43.72
9	A'	1323	1191	57.65
10	A'	1236	1113	163.17
11	A'	1033	930	5.84
12	A'	1015	914	51.94
13	A'	594	535	1.95
14	A'	386	348	3.62
15	A'	194	175	1.23
16	A"	3275	2949	102.35
17	A"	3274	2948	9.20
18	A"	1648	1484	13.40
19	A"	1383	1245	2.08
20	A"	1268	1141	4.98
21	A"	1138	1024	5.20
22	A"	427	384	0.73
23	A"	209	189	9.21
24	A"	81	73	1.81

Unscaled Zero Point Vibrational Energy (zpe) 18646.8 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 16789.6 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/SDD

A	B	C
0.96818	0.08092	0.07682

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.150	-0.483	0.000
O2	-0.718	-0.598	0.000
C3	0.000	0.630	0.000
C4	1.439	0.333	0.000
N5	2.571	0.126	0.000
H6	-2.532	-1.490	0.000
H7	-2.496	0.038	0.887
H8	-2.496	0.038	-0.887
H9	-0.235	1.219	-0.880
H10	-0.235	1.219	0.880

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4370	2.4212	3.6807	4.7603	1.0765	1.0852	1.0852	2.7090	2.7090
O2	1.4370		1.4229	2.3492	3.3677	2.0211	2.0864	2.0864	2.0761	2.0761
C3	2.4212	1.4229		1.4697	2.6201	3.3021	2.7140	2.7140	1.0846	1.0846
C4	3.6807	2.3492	1.4697		1.1506	4.3690	4.0443	4.0443	2.0889	2.0889
N5	4.7603	3.3677	2.6201	1.1506		5.3526	5.1446	5.1446	3.1374	3.1374
H6	1.0765	2.0211	3.3021	4.3690	5.3526		1.7669	1.7669	3.6586	3.6586
H7	1.0852	2.0864	2.7140	4.0443	5.1446	1.7669		1.7737	3.1028	2.5505
H8	1.0852	2.0864	2.7140	4.0443	5.1446	1.7669	1.7737		2.5505	3.1028
H9	2.7090	2.0761	1.0846	2.0889	3.1374	3.6586	3.1028	2.5505		1.7604
H10	2.7090	2.0761	1.0846	2.0889	3.1374	3.6586	2.5505	3.1028	1.7604

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.685	O2	C1	H6	106.164
O2	C1	H7	110.858	O2	C1	H8	110.858
O2	C3	C4	108.596	O2	C3	H9	111.057
O2	C3	H10	111.057	C3	C4	N5	178.631
C4	C3	H9	108.792	C4	C3	H10	108.792
H6	C1	H7	109.643	H6	C1	H8	109.643
H7	C1	H8	109.613	H9	C3	H10	108.493

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.307
2	O	-0.473
3	C	-0.086
4	C	-0.053
5	N	-0.074
6	H	0.218
7	H	0.180
8	H	0.180
9	H	0.208
10	H	0.208

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

	x	y	z	Total
	-5.180	2.389	0.000	5.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.809	0.680	0.000
y	0.680	-29.735	0.000
z	0.000	0.000	-29.423

Traceless
	x	y	z
x	-7.229	0.680	0.000
y	0.680	3.381	0.000
z	0.000	0.000	3.849

Polar
3z²-r²	7.697
x²-y²	-7.073
xy	0.680
xz	0.000
yz	0.000

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

	x	y	z
x	7.332	0.075	0.000
y	0.075	4.249	0.000
z	0.000	0.000	3.870

<r²> (average value of r²) Å²

<r²>	145.256
(<r²>)^1/2	12.052

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-245.715986
Energy at 298.15K	-245.721805
HF Energy	-245.715986
Nuclear repulsion energy	158.601074

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3029	32.78
2	A	3348	3015	10.22
3	A	3290	2962	64.14
4	A	3248	2924	40.83
5	A	3208	2889	56.66
6	A	2525	2274	1.64
7	A	1654	1490	15.24
8	A	1648	1483	11.48
9	A	1639	1475	5.71
10	A	1614	1453	0.19
11	A	1524	1372	15.48
12	A	1420	1279	8.56
13	A	1322	1190	52.51
14	A	1271	1144	8.31
15	A	1247	1123	126.84
16	A	1133	1020	11.78
17	A	989	890	61.25
18	A	946	851	29.80
19	A	645	581	1.94
20	A	421	379	0.21
21	A	395	356	6.32
22	A	271	244	22.26
23	A	176	159	2.49
24	A	111	100	14.03

Unscaled Zero Point Vibrational Energy (zpe) 18703.9 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 16841.0 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/SDD

A	B	C
0.40581	0.10805	0.09174

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.662	-0.745	0.133
O2	1.061	0.439	-0.424
C3	-0.113	0.932	0.203
C4	-1.276	0.028	0.033
N5	-2.186	-0.667	-0.088
H6	2.555	-0.924	-0.441
H7	0.996	-1.595	0.046
H8	1.922	-0.587	1.175
H9	-0.334	1.879	-0.261
H10	0.044	1.090	1.264

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4396	2.4421	3.0399	3.8554	1.0767	1.0833	1.0851	3.3194	2.6951
O2	1.4396		1.4188	2.4166	3.4467	2.0219	2.0881	2.0855	2.0109	2.0756
C3	2.4421	1.4188		1.4830	2.6344	3.3123	2.7633	2.7182	1.0773	1.0841
C4	3.0399	2.4166	1.4830		1.1514	3.9760	2.7924	3.4511	2.0972	2.0940
N5	3.8554	3.4467	2.6344	1.1514		4.7613	3.3176	4.2986	3.1528	3.1442
H6	1.0767	2.0219	3.3123	3.9760	4.7613		1.7657	1.7679	4.0282	3.6425
H7	1.0833	2.0881	2.7633	2.7924	3.3176	1.7657		1.7739	3.7316	3.0980
H8	1.0851	2.0855	2.7182	3.4511	4.2986	1.7679	1.7739		3.6368	2.5193
H9	3.3194	2.0109	1.0773	2.0972	3.1528	4.0282	3.7316	3.6368		1.7578
H10	2.6951	2.0756	1.0841	2.0940	3.1442	3.6425	3.0980	2.5193	1.7578

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	117.378	O2	C1	H6	106.044
O2	C1	H7	110.932	O2	C1	H8	110.609
O2	C3	C4	112.756	O2	C3	H9	106.537
O2	C3	H10	111.352	C3	C4	N5	179.286
C4	C3	H9	108.962	C4	C3	H10	108.309
H6	C1	H7	109.666	H6	C1	H8	109.734
H7	C1	H8	109.788	H9	C3	H10	108.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	O	-0.469
3	C	-0.113
4	C	-0.071
5	N	-0.076
6	H	0.218
7	H	0.203
8	H	0.177
9	H	0.243
10	H	0.205

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

	x	y	z	Total
	2.598	1.144	2.027	3.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.568	-7.131	1.242
y	-7.131	-28.632	0.933
z	1.242	0.933	-30.374

Traceless
	x	y	z
x	-8.065	-7.131	1.242
y	-7.131	5.339	0.933
z	1.242	0.933	2.726

Polar
3z²-r²	5.452
x²-y²	-8.936
xy	-7.131
xz	1.242
yz	0.933

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

	x	y	z
x	6.290	0.598	0.119
y	0.598	4.979	0.176
z	0.119	0.176	3.912

<r²> (average value of r²) Å²

<r²>	127.062
(<r²>)^1/2	11.272

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/SDD

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/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)