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 M06-2X/6-311G*

	hartrees
Energy at 0K	-247.215907
Energy at 298.15K	-247.221580
HF Energy	-247.215907
Nuclear repulsion energy	157.766819

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3169	13.32
2	A'	3046	3046	28.31
3	A'	3037	3037	36.95
4	A'	2438	2438	0.44
5	A'	1543	1543	7.42
6	A'	1521	1521	9.61
7	A'	1503	1503	0.16
8	A'	1441	1441	35.64
9	A'	1260	1260	72.32
10	A'	1202	1202	111.09
11	A'	1039	1039	38.05
12	A'	971	971	7.66
13	A'	561	561	1.58
14	A'	395	395	2.07
15	A'	186	186	2.20
16	A"	3096	3096	41.12
17	A"	3076	3076	29.01
18	A"	1515	1515	11.33
19	A"	1298	1298	3.77
20	A"	1205	1205	3.23
21	A"	1048	1048	2.24
22	A"	392	392	1.65
23	A"	240	240	4.96
24	A"	98	98	0.04

Unscaled Zero Point Vibrational Energy (zpe) 17640.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17640.0 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 M06-2X/6-311G*

A	B	C
0.99448	0.08295	0.07885

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.121	-0.350	0.000
O2	-0.734	-0.604	0.000
C3	0.000	0.585	0.000
C4	1.433	0.267	0.000
N5	2.558	0.046	0.000
H6	-2.620	-1.316	0.000
H7	-2.421	0.213	0.893
H8	-2.421	0.213	-0.893
H9	-0.220	1.195	-0.887
H10	-0.220	1.195	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4098	2.3180	3.6066	4.6957	1.0876	1.0968	1.0968	2.6053	2.6053
O2	1.4098		1.3980	2.3353	3.3559	2.0154	2.0756	2.0756	2.0708	2.0708
C3	2.3180	1.3980		1.4676	2.6141	3.2372	2.6067	2.6067	1.0987	1.0987
C4	3.6066	2.3353	1.4676		1.1468	4.3505	3.9556	3.9556	2.0926	2.0926
N5	4.6957	3.3559	2.6141	1.1468		5.3540	5.0607	5.0607	3.1341	3.1341
H6	1.0876	2.0154	3.2372	4.3505	5.3540		1.7817	1.7817	3.5849	3.5849
H7	1.0968	2.0756	2.6067	3.9556	5.0607	1.7817		1.7851	2.9960	2.4099
H8	1.0968	2.0756	2.6067	3.9556	5.0607	1.7817	1.7851		2.4099	2.9960
H9	2.6053	2.0708	1.0987	2.0926	3.1341	3.5849	2.9960	2.4099		1.7748
H10	2.6053	2.0708	1.0987	2.0926	3.1341	3.5849	2.4099	2.9960	1.7748

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.287	O2	C1	H6	106.899
O2	C1	H7	111.179	O2	C1	H8	111.179
O2	C3	C4	109.139	O2	C3	H9	111.518
O2	C3	H10	111.518	C3	C4	N5	178.529
C4	C3	H9	108.408	C4	C3	H10	108.408
H6	C1	H7	109.303	H6	C1	H8	109.303
H7	C1	H8	108.933	H9	C3	H10	107.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	O	-0.337
3	C	-0.240
4	C	0.130
5	N	-0.263
6	H	0.248
7	H	0.216
8	H	0.216
9	H	0.252
10	H	0.252

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

	x	y	z	Total
	-4.399	1.854	0.000	4.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.980	0.727	0.000
y	0.727	-29.425	0.000
z	0.000	0.000	-29.331

Traceless
	x	y	z
x	-6.602	0.727	0.000
y	0.727	3.231	0.000
z	0.000	0.000	3.371

Polar
3z²-r²	6.742
x²-y²	-6.556
xy	0.727
xz	0.000
yz	0.000

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

	x	y	z
x	7.949	-0.011	0.000
y	-0.011	4.746	0.000
z	0.000	0.000	4.452

<r²> (average value of r²) Å²

<r²>	141.822
(<r²>)^1/2	11.909

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-247.219057
Energy at 298.15K	-247.224811
HF Energy	-247.219057
Nuclear repulsion energy	160.789903

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3185	15.50
2	A	3155	3155	3.35
3	A	3108	3108	30.60
4	A	3057	3057	25.95
5	A	3039	3039	34.16
6	A	2415	2415	0.14
7	A	1536	1536	12.04
8	A	1522	1522	8.58
9	A	1511	1511	3.90
10	A	1495	1495	3.35
11	A	1408	1408	16.06
12	A	1337	1337	9.37
13	A	1253	1253	78.04
14	A	1206	1206	41.43
15	A	1196	1196	39.24
16	A	1053	1053	8.86
17	A	985	985	33.66
18	A	915	915	22.96
19	A	618	618	1.63
20	A	409	409	3.15
21	A	376	376	1.12
22	A	265	265	11.15
23	A	185	185	4.05
24	A	122	122	8.63

Unscaled Zero Point Vibrational Energy (zpe) 17674.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17674.0 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 M06-2X/6-311G*

A	B	C
0.39945	0.11516	0.09664

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	-0.779	0.135
O2	1.081	0.434	-0.430
C3	-0.055	0.935	0.206
C4	-1.235	0.058	0.033
N5	-2.139	-0.638	-0.095
H6	2.442	-1.053	-0.403
H7	0.792	-1.573	0.022
H8	1.769	-0.651	1.199
H9	-0.275	1.907	-0.238
H10	0.108	1.072	1.283

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4140	2.3408	2.8985	3.6863	1.0874	1.0952	1.0966	3.2613	2.6055
O2	1.4140		1.3941	2.3918	3.4098	2.0163	2.0780	2.0749	2.0105	2.0701
C3	2.3408	1.3941		1.4810	2.6285	3.2492	2.6543	2.6138	1.0900	1.0982
C4	2.8985	2.3918	1.4810		1.1477	3.8665	2.6028	3.3003	2.1007	2.0966
N5	3.6863	3.4098	2.6285	1.1477		4.6100	3.0790	4.1169	3.1575	3.1422
H6	1.0874	2.0163	3.2492	3.8665	4.6100		1.7815	1.7833	4.0209	3.5785
H7	1.0952	2.0780	2.6543	2.6028	3.0790	1.7815		1.7862	3.6493	3.0098
H8	1.0966	2.0749	2.6138	3.3003	4.1169	1.7833	1.7862		3.5757	2.3954
H9	3.2613	2.0105	1.0900	2.1007	3.1575	4.0209	3.6493	3.5757		1.7760
H10	2.6055	2.0701	1.0982	2.0966	3.1422	3.5785	3.0098	2.3954	1.7760

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.936	O2	C1	H6	106.702
O2	C1	H7	111.187	O2	C1	H8	110.840
O2	C3	C4	112.553	O2	C3	H9	107.430
O2	C3	H10	111.774	C3	C4	N5	178.957
C4	C3	H9	108.631	C4	C3	H10	107.837
H6	C1	H7	109.417	H6	C1	H8	109.480
H7	C1	H8	109.170	H9	C3	H10	108.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.482
2	O	-0.330
3	C	-0.285
4	C	0.128
5	N	-0.267
6	H	0.242
7	H	0.240
8	H	0.214
9	H	0.279
10	H	0.260

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

	x	y	z	Total
	2.468	1.213	1.447	3.107
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.319	-5.601	0.691
y	-5.601	-28.014	0.631
z	0.691	0.631	-29.905

Traceless
	x	y	z
x	-7.359	-5.601	0.691
y	-5.601	5.098	0.631
z	0.691	0.631	2.262

Polar
3z²-r²	4.523
x²-y²	-8.305
xy	-5.601
xz	0.691
yz	0.631

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

	x	y	z
x	6.764	0.438	0.166
y	0.438	5.575	0.217
z	0.166	0.217	4.482

<r²> (average value of r²) Å²

<r²>	121.431
(<r²>)^1/2	11.020

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: M06-2X/6-311G*

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: M06-2X/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)