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 PBE1PBE/3-21G

	hartrees
Energy at 0K	-245.608140
Energy at 298.15K	-245.613865
HF Energy	-245.608140
Nuclear repulsion energy	155.761436

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3049	12.21
2	A'	3019	2900	38.38
3	A'	3011	2891	16.37
4	A'	2390	2295	0.26
5	A'	1578	1515	8.19
6	A'	1557	1495	8.88
7	A'	1509	1449	0.54
8	A'	1426	1370	19.90
9	A'	1197	1150	12.14
10	A'	1127	1082	107.49
11	A'	979	940	1.68
12	A'	945	907	26.73
13	A'	595	571	0.93
14	A'	383	368	1.82
15	A'	186	179	0.70
16	A"	3072	2951	47.92
17	A"	3039	2919	27.36
18	A"	1549	1488	13.22
19	A"	1287	1236	0.79
20	A"	1172	1125	1.01
21	A"	1060	1018	1.26
22	A"	468	449	0.06
23	A"	245	235	5.66
24	A"	94	90	0.78

Unscaled Zero Point Vibrational Energy (zpe) 17530.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16835.9 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 PBE1PBE/3-21G

A	B	C
0.92717	0.08204	0.07760

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.139	-0.419	0.000
O2	-0.705	-0.642	0.000
C3	0.000	0.620	0.000
C4	1.425	0.328	0.000
N5	2.563	0.094	0.000
H6	-2.592	-1.412	0.000
H7	-2.467	0.133	0.894
H8	-2.467	0.133	-0.894
H9	-0.245	1.224	-0.889
H10	-0.245	1.224	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4509	2.3777	3.6416	4.7299	1.0912	1.1002	1.1002	2.6601	2.6601
O2	1.4509		1.4456	2.3412	3.3504	2.0370	2.1217	2.1217	2.1177	2.1177
C3	2.3777	1.4456		1.4546	2.6163	3.2927	2.6685	2.6685	1.1026	1.1026
C4	3.6416	2.3412	1.4546		1.1618	4.3774	3.9980	3.9980	2.0931	2.0931
N5	4.7299	3.3504	2.6163	1.1618		5.3701	5.1087	5.1087	3.1544	3.1544
H6	1.0912	2.0370	3.2927	4.3774	5.3701		1.7886	1.7886	3.6391	3.6391
H7	1.1002	2.1217	2.6685	3.9980	5.1087	1.7886		1.7880	3.0509	2.4754
H8	1.1002	2.1217	2.6685	3.9980	5.1087	1.7886	1.7880		2.4754	3.0509
H9	2.6601	2.1177	1.1026	2.0931	3.1544	3.6391	3.0509	2.4754		1.7786
H10	2.6601	2.1177	1.1026	2.0931	3.1544	3.6391	2.4754	3.0509	1.7786

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.345	O2	C1	H6	105.642
O2	C1	H7	111.808	O2	C1	H8	111.808
O2	C3	C4	107.660	O2	C3	H9	111.709
O2	C3	H10	111.709	C3	C4	N5	179.920
C4	C3	H9	109.098	C4	C3	H10	109.098
H6	C1	H7	109.412	H6	C1	H8	109.412
H7	C1	H8	108.693	H9	C3	H10	107.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.389
2	O	-0.474
3	C	-0.186
4	C	0.362
5	N	-0.487
6	H	0.249
7	H	0.207
8	H	0.207
9	H	0.256
10	H	0.256

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

	x	y	z	Total
	-4.284	1.954	0.000	4.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.753	0.737	0.000
y	0.737	-28.948	0.000
z	0.000	0.000	-29.153

Traceless
	x	y	z
x	-5.702	0.737	0.000
y	0.737	3.005	0.000
z	0.000	0.000	2.697

Polar
3z²-r²	5.394
x²-y²	-5.805
xy	0.737
xz	0.000
yz	0.000

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

	x	y	z
x	7.452	0.086	0.000
y	0.086	4.213	0.000
z	0.000	0.000	3.866

<r²> (average value of r²) Å²

<r²>	143.508
(<r²>)^1/2	11.979

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-245.612516
Energy at 298.15K	-245.618336
HF Energy	-245.612516
Nuclear repulsion energy	158.805282

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3052	12.94
2	A	3136	3012	2.08
3	A	3091	2969	34.95
4	A	3030	2910	30.95
5	A	3028	2908	21.12
6	A	2368	2275	0.41
7	A	1574	1512	11.89
8	A	1549	1487	14.52
9	A	1527	1466	9.01
10	A	1506	1447	1.37
11	A	1398	1343	3.87
12	A	1328	1275	3.42
13	A	1203	1155	4.38
14	A	1172	1126	1.50
15	A	1128	1083	91.55
16	A	1042	1001	4.48
17	A	930	893	26.03
18	A	907	871	15.35
19	A	632	606	1.93
20	A	450	432	0.65
21	A	391	375	4.33
22	A	268	257	11.02
23	A	195	187	4.23
24	A	128	123	10.37

Unscaled Zero Point Vibrational Energy (zpe) 17578.0 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16881.9 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 PBE1PBE/3-21G

A	B	C
0.38016	0.11434	0.09532

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.545	-0.797	0.142
O2	1.098	0.459	-0.443
C3	-0.085	0.951	0.218
C4	-1.238	0.065	0.042
N5	-2.131	-0.665	-0.110
H6	2.443	-1.078	-0.411
H7	0.786	-1.584	0.037
H8	1.791	-0.679	1.208
H9	-0.300	1.925	-0.232
H10	0.080	1.091	1.299

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4559	2.3914	2.9154	3.6872	1.0911	1.0982	1.0999	3.3099	2.6557
O2	1.4559		1.4417	2.4181	3.4352	2.0424	2.1215	2.1209	2.0369	2.1145
C3	2.3914	1.4417		1.4647	2.6274	3.3018	2.6864	2.6744	1.0945	1.1022
C4	2.9154	2.4181	1.4647		1.1631	3.8807	2.6109	3.3295	2.1011	2.0903
N5	3.6872	3.4352	2.6274	1.1631		4.6023	3.0622	4.1370	3.1740	3.1548
H6	1.0911	2.0424	3.3018	3.8807	4.6023		1.7890	1.7903	4.0711	3.6353
H7	1.0982	2.1215	2.6864	2.6109	3.0622	1.7890		1.7885	3.6831	3.0412
H8	1.0999	2.1209	2.6744	3.3295	4.1370	1.7903	1.7885		3.6363	2.4636
H9	3.3099	2.0369	1.0945	2.1011	3.1740	4.0711	3.6831	3.6363		1.7838
H10	2.6557	2.1145	1.1022	2.0903	3.1548	3.6353	3.0412	2.4636	1.7838

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.234	O2	C1	H6	105.726
O2	C1	H7	111.552	O2	C1	H8	111.400
O2	C3	C4	112.610	O2	C3	H9	106.054
O2	C3	H10	111.753	C3	C4	N5	178.206
C4	C3	H9	109.524	C4	C3	H10	108.215
H6	C1	H7	109.601	H6	C1	H8	109.597
H7	C1	H8	108.911	H9	C3	H10	108.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.404
2	O	-0.466
3	C	-0.222
4	C	0.346
5	N	-0.486
6	H	0.247
7	H	0.229
8	H	0.206
9	H	0.293
10	H	0.256

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

	x	y	z	Total
	2.118	1.013	1.587	2.833
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.659	-5.979	0.719
y	-5.979	-27.676	0.611
z	0.719	0.611	-29.621

Traceless
	x	y	z
x	-7.010	-5.979	0.719
y	-5.979	4.964	0.611
z	0.719	0.611	2.046

Polar
3z²-r²	4.093
x²-y²	-7.983
xy	-5.979
xz	0.719
yz	0.611

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

	x	y	z
x	6.172	0.363	0.165
y	0.363	5.033	0.196
z	0.165	0.196	3.887

<r²> (average value of r²) Å²

<r²>	122.749
(<r²>)^1/2	11.079

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)