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/aug-cc-pVDZ

	hartrees
Energy at 0K	-245.827123
Energy at 298.15K	-245.832889
HF Energy	-245.827123
Nuclear repulsion energy	158.124881

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3000	26.38
2	A'	3172	2889	34.16
3	A'	3148	2867	49.98
4	A'	2598	2366	3.89
5	A'	1612	1468	5.28
6	A'	1596	1454	5.62
7	A'	1585	1443	0.44
8	A'	1525	1389	62.21
9	A'	1344	1224	96.85
10	A'	1261	1148	149.05
11	A'	1089	991	38.28
12	A'	1005	916	10.70
13	A'	590	537	3.48
14	A'	406	370	3.08
15	A'	197	180	3.55
16	A"	3212	2925	17.24
17	A"	3208	2921	60.09
18	A"	1593	1451	8.23
19	A"	1366	1244	4.04
20	A"	1268	1155	5.07
21	A"	1118	1018	2.24
22	A"	409	372	3.95
23	A"	223	204	4.77
24	A"	87	80	0.02

Unscaled Zero Point Vibrational Energy (zpe) 18453.0 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 16803.3 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/aug-cc-pVDZ

A	B	C
1.00913	0.08278	0.07878

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.124	-0.369	0.000
O2	-0.737	-0.582	0.000
C3	0.000	0.592	0.000
C4	1.440	0.262	0.000
N5	2.555	0.048	0.000
H6	-2.595	-1.347	0.000
H7	-2.438	0.182	0.891
H8	-2.438	0.182	-0.891
H9	-0.206	1.198	-0.885
H10	-0.206	1.198	0.885

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4031	2.3313	3.6192	4.6976	1.0852	1.0931	1.0931	2.6302	2.6302
O2	1.4031		1.3865	2.3349	3.3521	2.0090	2.0661	2.0661	2.0581	2.0581
C3	2.3313	1.3865		1.4773	2.6123	3.2393	2.6276	2.6276	1.0925	1.0925
C4	3.6192	2.3349	1.4773		1.1355	4.3437	3.9794	3.9794	2.0904	2.0904
N5	4.6976	3.3521	2.6123	1.1355		5.3357	5.0734	5.0734	3.1193	3.1193
H6	1.0852	2.0090	3.2393	4.3437	5.3357		1.7758	1.7758	3.6010	3.6010
H7	1.0931	2.0661	2.6276	3.9794	5.0734	1.7758		1.7813	3.0278	2.4523
H8	1.0931	2.0661	2.6276	3.9794	5.0734	1.7758	1.7813		2.4523	3.0278
H9	2.6302	2.0581	1.0925	2.0904	3.1193	3.6010	3.0278	2.4523		1.7704
H10	2.6302	2.0581	1.0925	2.0904	3.1193	3.6010	2.4523	3.0278	1.7704

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.377	O2	C1	H6	106.988
O2	C1	H7	111.116	O2	C1	H8	111.116
O2	C3	C4	109.196	O2	C3	H9	111.694
O2	C3	H10	111.694	C3	C4	N5	177.911
C4	C3	H9	107.936	C4	C3	H10	107.936
H6	C1	H7	109.220	H6	C1	H8	109.220
H7	C1	H8	109.130	H9	C3	H10	108.245

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.783
2	O	-0.843
3	C	1.081
4	C	-0.321
5	N	-0.273
6	H	-0.242
7	H	-0.052
8	H	-0.052
9	H	-0.040
10	H	-0.040

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

	x	y	z	Total
	-4.833	1.886	0.000	5.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.527	0.696	0.000
y	0.696	-29.586	0.000
z	0.000	0.000	-29.388

Traceless
	x	y	z
x	-8.039	0.696	0.000
y	0.696	3.871	0.000
z	0.000	0.000	4.168

Polar
3z²-r²	8.336
x²-y²	-7.940
xy	0.696
xz	0.000
yz	0.000

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

	x	y	z
x	8.563	0.035	0.000
y	0.035	5.570	0.000
z	0.000	0.000	5.263

<r²> (average value of r²) Å²

<r²>	142.312
(<r²>)^1/2	11.929

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-245.828727
Energy at 298.15K	-245.834600
HF Energy	-245.828727
Nuclear repulsion energy	160.648736

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3001	27.40
2	A	3282	2988	8.23
3	A	3228	2939	41.54
4	A	3191	2906	28.75
5	A	3159	2876	44.87
6	A	2584	2353	2.05
7	A	1603	1459	11.62
8	A	1596	1454	3.72
9	A	1595	1452	5.13
10	A	1579	1438	1.15
11	A	1501	1366	28.29
12	A	1418	1291	14.30
13	A	1336	1217	105.81
14	A	1271	1157	24.35
15	A	1259	1147	80.01
16	A	1121	1021	9.27
17	A	1023	931	37.44
18	A	950	865	31.20
19	A	644	586	1.25
20	A	418	380	3.24
21	A	401	366	2.68
22	A	277	252	15.29
23	A	180	164	3.53
24	A	113	103	9.36

Unscaled Zero Point Vibrational Energy (zpe) 18511.5 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 16856.5 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 HF/aug-cc-pVDZ

A	B	C
0.41821	0.11099	0.09462

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.608	-0.741	0.132
O2	1.058	0.426	-0.431
C3	-0.070	0.912	0.205
C4	-1.260	0.033	0.030
N5	-2.173	-0.633	-0.087
H6	2.503	-0.971	-0.437
H7	0.914	-1.579	0.065
H8	1.878	-0.577	1.178
H9	-0.304	1.879	-0.231
H10	0.088	1.044	1.277

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4073	2.3572	2.9722	3.7889	1.0852	1.0910	1.0927	3.2641	2.6088
O2	1.4073		1.3830	2.3950	3.4166	2.0100	2.0703	2.0655	2.0019	2.0585
C3	2.3572	1.3830		1.4893	2.6254	3.2530	2.6827	2.6386	1.0859	1.0918
C4	2.9722	2.3950	1.4893		1.1362	3.9225	2.7063	3.3962	2.0951	2.0955
N5	3.7889	3.4166	2.6254	1.1362		4.7013	3.2318	4.2441	3.1340	3.1276
H6	1.0852	2.0100	3.2530	3.9225	4.7013		1.7747	1.7761	4.0060	3.5817
H7	1.0910	2.0703	2.6827	2.7063	3.2318	1.7747		1.7816	3.6787	3.0050
H8	1.0927	2.0655	2.6386	3.3962	4.2441	1.7761	1.7816		3.5750	2.4166
H9	3.2641	2.0019	1.0859	2.0951	3.1340	4.0060	3.6787	3.5750		1.7679
H10	2.6088	2.0585	1.0918	2.0955	3.1276	3.5817	3.0050	2.4166	1.7679

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.293	O2	C1	H6	106.782
O2	C1	H7	111.305	O2	C1	H8	110.796
O2	C3	C4	112.937	O2	C3	H9	107.751
O2	C3	H10	112.025	C3	C4	N5	179.138
C4	C3	H9	107.867	C4	C3	H10	107.560
H6	C1	H7	109.276	H6	C1	H8	109.276
H7	C1	H8	109.348	H9	C3	H10	108.549

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.795
2	O	-0.844
3	C	1.010
4	C	-0.130
5	N	-0.322
6	H	-0.235
7	H	-0.069
8	H	-0.059
9	H	-0.142
10	H	-0.005

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

	x	y	z	Total
	2.917	1.401	1.525	3.577
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.356	-5.851	0.736
y	-5.851	-28.447	0.702
z	0.736	0.702	-30.080

Traceless
	x	y	z
x	-8.093	-5.851	0.736
y	-5.851	5.272	0.702
z	0.736	0.702	2.821

Polar
3z²-r²	5.643
x²-y²	-8.910
xy	-5.851
xz	0.736
yz	0.702

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

	x	y	z
x	7.509	0.355	0.139
y	0.355	6.199	0.127
z	0.139	0.127	5.298

<r²> (average value of r²) Å²

<r²>	123.855
(<r²>)^1/2	11.129

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)