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/3-21G*

	hartrees
Energy at 0K	-244.424201
Energy at 298.15K	-244.430046
HF Energy	-244.424201
Nuclear repulsion energy	156.915861

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	2990	19.85
2	A'	3200	2888	19.79
3	A'	3183	2873	31.63
4	A'	2607	2353	0.13
5	A'	1694	1529	4.68
6	A'	1682	1518	5.19
7	A'	1634	1475	0.87
8	A'	1552	1401	38.24
9	A'	1311	1183	34.27
10	A'	1222	1103	137.68
11	A'	1017	918	22.11
12	A'	1012	914	27.17
13	A'	629	568	1.94
14	A'	399	360	3.19
15	A'	199	180	0.85
16	A"	3232	2917	73.62
17	A"	3231	2916	6.46
18	A"	1673	1510	9.61
19	A"	1405	1268	0.90
20	A"	1271	1147	3.94
21	A"	1154	1042	3.85
22	A"	491	443	0.48
23	A"	231	209	7.92
24	A"	91	82	1.74

Unscaled Zero Point Vibrational Energy (zpe) 18716.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 16893.3 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/3-21G*

A	B	C
0.94238	0.08262	0.07817

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.133	-0.473	0.000
O2	-0.700	-0.606	0.000
C3	0.000	0.639	0.000
C4	1.428	0.340	0.000
N5	2.541	0.105	0.000
H6	-2.527	-1.477	0.000
H7	-2.479	0.052	0.884
H8	-2.479	0.052	-0.884
H9	-0.240	1.228	-0.879
H10	-0.240	1.228	0.879

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4396	2.4059	3.6530	4.7101	1.0777	1.0848	1.0848	2.6931	2.6931
O2	1.4396		1.4289	2.3288	3.3182	2.0236	2.0930	2.0930	2.0856	2.0856
C3	2.4059	1.4289		1.4594	2.5971	3.2957	2.6964	2.6964	1.0846	1.0846
C4	3.6530	2.3288	1.4594		1.1376	4.3520	4.0162	4.0162	2.0842	2.0842
N5	4.7101	3.3182	2.5971	1.1376		5.3091	5.0978	5.0978	3.1254	3.1254
H6	1.0777	2.0236	3.2957	4.3520	5.3091		1.7666	1.7666	3.6495	3.6495
H7	1.0848	2.0930	2.6964	4.0162	5.0978	1.7666		1.7673	3.0829	2.5293
H8	1.0848	2.0930	2.6964	4.0162	5.0978	1.7666	1.7673		2.5293	3.0829
H9	2.6931	2.0856	1.0846	2.0842	3.1254	3.6495	3.0829	2.5293		1.7579
H10	2.6931	2.0856	1.0846	2.0842	3.1254	3.6495	2.5293	3.0829	1.7579

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.013	O2	C1	H6	106.112
O2	C1	H7	111.240	O2	C1	H8	111.240
O2	C3	C4	107.461	O2	C3	H9	111.412
O2	C3	H10	111.412	C3	C4	N5	179.949
C4	C3	H9	109.127	C4	C3	H10	109.127
H6	C1	H7	109.556	H6	C1	H8	109.556
H7	C1	H8	109.087	H9	C3	H10	108.259

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	O	-0.626
3	C	-0.042
4	C	0.326
5	N	-0.500
6	H	0.238
7	H	0.191
8	H	0.191
9	H	0.246
10	H	0.246

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

	x	y	z	Total
	-4.726	2.193	0.000	5.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.593	0.879	0.000
y	0.879	-29.178	0.000
z	0.000	0.000	-29.395

Traceless
	x	y	z
x	-6.306	0.879	0.000
y	0.879	3.315	0.000
z	0.000	0.000	2.990

Polar
3z²-r²	5.981
x²-y²	-6.414
xy	0.879
xz	0.000
yz	0.000

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

	x	y	z
x	6.866	0.079	0.000
y	0.079	3.995	0.000
z	0.000	0.000	3.689

<r²> (average value of r²) Å²

<r²>	142.881
(<r²>)^1/2	11.953

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-244.427526
Energy at 298.15K	-244.433489
HF Energy	-244.427526
Nuclear repulsion energy	159.563275

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3315	2992	21.49
2	A	3297	2976	5.01
3	A	3250	2933	42.08
4	A	3214	2901	22.25
5	A	3192	2881	29.12
6	A	2591	2338	0.06
7	A	1689	1525	9.29
8	A	1673	1510	10.74
9	A	1660	1499	4.22
10	A	1632	1473	0.68
11	A	1525	1376	11.38
12	A	1439	1299	4.06
13	A	1312	1185	18.48
14	A	1273	1149	4.26
15	A	1239	1118	121.72
16	A	1138	1027	10.59
17	A	974	880	37.93
18	A	953	860	34.09
19	A	669	604	1.65
20	A	479	432	0.29
21	A	409	369	5.94
22	A	280	253	17.83
23	A	194	175	2.80
24	A	125	112	13.14

Unscaled Zero Point Vibrational Energy (zpe) 18760.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 16933.0 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/3-21G*

A	B	C
0.39693	0.11202	0.09435

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.612	-0.758	0.137
O2	1.063	0.448	-0.435
C3	-0.109	0.937	0.210
C4	-1.260	0.039	0.038
N5	-2.140	-0.670	-0.097
H6	2.501	-0.981	-0.430
H7	0.914	-1.582	0.058
H8	1.873	-0.609	1.180
H9	-0.332	1.892	-0.241
H10	0.055	1.083	1.273

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4434	2.4170	2.9820	3.7609	1.0777	1.0828	1.0847	3.3085	2.6655
O2	1.4434		1.4244	2.4054	3.4095	2.0271	2.0939	2.0924	2.0172	2.0823
C3	2.4170	1.4244		1.4704	2.6088	3.3016	2.7229	2.6937	1.0792	1.0847
C4	2.9820	2.4054	1.4704		1.1385	3.9245	2.7109	3.3961	2.0911	2.0836
N5	3.7609	3.4095	2.6088	1.1385		4.6637	3.1909	4.2119	3.1390	3.1253
H6	1.0777	2.0271	3.3016	3.9245	4.6637		1.7662	1.7675	4.0392	3.6254
H7	1.0828	2.0939	2.7229	2.7109	3.1909	1.7662		1.7677	3.7023	3.0518
H8	1.0847	2.0924	2.6937	3.3961	4.2119	1.7675	1.7677		3.6238	2.4851
H9	3.3085	2.0172	1.0792	2.0911	3.1390	4.0392	3.7023	3.6238		1.7594
H10	2.6655	2.0823	1.0847	2.0836	3.1253	3.6254	3.0518	2.4851	1.7594

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.877	O2	C1	H6	106.124
O2	C1	H7	111.160	O2	C1	H8	110.916
O2	C3	C4	112.384	O2	C3	H9	106.552
O2	C3	H10	111.461	C3	C4	N5	179.159
C4	C3	H9	109.247	C4	C3	H10	108.324
H6	C1	H7	109.665	H6	C1	H8	109.644
H7	C1	H8	109.282	H9	C3	H10	108.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.280
2	O	-0.622
3	C	-0.071
4	C	0.302
5	N	-0.497
6	H	0.234
7	H	0.212
8	H	0.189
9	H	0.286
10	H	0.246

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

	x	y	z	Total
	2.312	1.080	1.841	3.146
CHELPG	4.695	2.230	0.000	5.198
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.403	-6.685	0.954
y	-6.685	-28.158	0.730
z	0.954	0.730	-30.031

Traceless
	x	y	z
x	-7.308	-6.685	0.954
y	-6.685	5.059	0.730
z	0.954	0.730	2.249

Polar
3z²-r²	4.498
x²-y²	-8.245
xy	-6.685
xz	0.954
yz	0.730

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

	x	y	z
x	5.777	0.397	0.156
y	0.397	4.709	0.182
z	0.156	0.182	3.683

<r²> (average value of r²) Å²

<r²>	123.986
(<r²>)^1/2	11.135

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)