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/6-31+G**

	hartrees
Energy at 0K	-247.164112
Energy at 298.15K	-247.169722
HF Energy	-247.164112
Nuclear repulsion energy	157.286111

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3029	12.14
2	A'	3038	2893	36.54
3	A'	3033	2888	38.96
4	A'	2439	2322	0.70
5	A'	1522	1449	6.62
6	A'	1502	1430	7.77
7	A'	1486	1415	0.24
8	A'	1421	1353	39.48
9	A'	1253	1194	102.49
10	A'	1199	1142	86.18
11	A'	1035	985	37.93
12	A'	966	920	8.32
13	A'	554	528	1.32
14	A'	390	371	1.86
15	A'	183	175	2.18
16	A"	3095	2948	37.58
17	A"	3072	2925	28.07
18	A"	1499	1427	10.60
19	A"	1274	1213	3.84
20	A"	1188	1131	3.99
21	A"	1034	985	2.35
22	A"	384	365	1.34
23	A"	231	220	5.05
24	A"	89	85	0.07

Unscaled Zero Point Vibrational Energy (zpe) 17533.3 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 16695.3 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 M06-2X/6-31+G**

A	B	C
0.99122	0.08237	0.07832

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.129	-0.349	0.000
O2	-0.738	-0.602	0.000
C3	0.000	0.588	0.000
C4	1.435	0.264	0.000
N5	2.569	0.043	0.000
H6	-2.625	-1.319	0.000
H7	-2.428	0.213	0.895
H8	-2.428	0.213	-0.895
H9	-0.217	1.197	-0.891
H10	-0.217	1.197	0.891

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4129	2.3257	3.6163	4.7136	1.0896	1.0986	1.0986	2.6146	2.6146
O2	1.4129		1.4006	2.3401	3.3695	2.0182	2.0783	2.0783	2.0739	2.0739
C3	2.3257	1.4006		1.4716	2.6258	3.2447	2.6145	2.6145	1.1004	1.1004
C4	3.6163	2.3401	1.4716		1.1545	4.3582	3.9658	3.9658	2.0962	2.0962
N5	4.7136	3.3695	2.6258	1.1545		5.3695	5.0788	5.0788	3.1438	3.1438
H6	1.0896	2.0182	3.2447	4.3582	5.3695		1.7854	1.7854	3.5945	3.5945
H7	1.0986	2.0783	2.6145	3.9658	5.0788	1.7854		1.7903	3.0072	2.4196
H8	1.0986	2.0783	2.6145	3.9658	5.0788	1.7854	1.7903		2.4196	3.0072
H9	2.6146	2.0739	1.1004	2.0962	3.1438	3.5945	3.0072	2.4196		1.7812
H10	2.6146	2.0739	1.1004	2.0962	3.1438	3.5945	2.4196	3.0072	1.7812

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.501	O2	C1	H6	106.793
O2	C1	H7	111.074	O2	C1	H8	111.074
O2	C3	C4	109.099	O2	C3	H9	111.471
O2	C3	H10	111.471	C3	C4	N5	178.295
C4	C3	H9	108.316	C4	C3	H10	108.316
H6	C1	H7	109.352	H6	C1	H8	109.352
H7	C1	H8	109.147	H9	C3	H10	108.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	O	-0.347
3	C	0.065
4	C	0.115
5	N	-0.457
6	H	0.176
7	H	0.142
8	H	0.142
9	H	0.179
10	H	0.179

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

	x	y	z	Total
	-4.531	1.958	0.000	4.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.387	0.737	0.000
y	0.737	-29.790	0.000
z	0.000	0.000	-29.611

Traceless
	x	y	z
x	-6.686	0.737	0.000
y	0.737	3.209	0.000
z	0.000	0.000	3.478

Polar
3z²-r²	6.955
x²-y²	-6.597
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	8.569	-0.068	0.000
y	-0.068	5.265	0.000
z	0.000	0.000	4.968

<r²> (average value of r²) Å²

<r²>	142.833
(<r²>)^1/2	11.951

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-247.167032
Energy at 298.15K	-247.172732
HF Energy	-247.167032
Nuclear repulsion energy	160.335102

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3035	13.91
2	A	3162	3010	2.81
3	A	3110	2961	29.37
4	A	3057	2910	26.08
5	A	3039	2894	38.94
6	A	2416	2301	0.16
7	A	1517	1445	11.45
8	A	1503	1431	9.33
9	A	1495	1423	2.76
10	A	1480	1409	2.88
11	A	1393	1326	17.63
12	A	1319	1256	10.77
13	A	1248	1188	112.84
14	A	1196	1139	37.06
15	A	1186	1129	14.73
16	A	1040	990	11.03
17	A	981	934	32.30
18	A	913	870	22.37
19	A	610	581	1.68
20	A	401	382	3.30
21	A	366	349	1.06
22	A	257	245	11.72
23	A	178	169	3.68
24	A	121	115	9.36

Unscaled Zero Point Vibrational Energy (zpe) 17587.3 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 16746.6 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 M06-2X/6-31+G**

A	B	C
0.39721	0.11453	0.09604

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.541	-0.783	0.134
O2	1.085	0.435	-0.428
C3	-0.053	0.940	0.205
C4	-1.236	0.059	0.032
N5	-2.147	-0.639	-0.094
H6	2.448	-1.054	-0.404
H7	0.794	-1.577	0.015
H8	1.771	-0.657	1.201
H9	-0.274	1.911	-0.244
H10	0.108	1.078	1.284

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4165	2.3485	2.9036	3.6982	1.0894	1.0970	1.0984	3.2702	2.6150
O2	1.4165		1.3965	2.3953	3.4222	2.0190	2.0804	2.0772	2.0148	2.0732
C3	2.3485	1.3965		1.4846	2.6399	3.2566	2.6627	2.6212	1.0920	1.1001
C4	2.9036	2.3953	1.4846		1.1554	3.8735	2.6072	3.3045	2.1046	2.0999
N5	3.6982	3.4222	2.6399	1.1554		4.6249	3.0888	4.1267	3.1679	3.1517
H6	1.0894	2.0190	3.2566	3.8735	4.6249		1.7854	1.7868	4.0285	3.5878
H7	1.0970	2.0804	2.6627	2.6072	3.0888	1.7854		1.7912	3.6570	3.0215
H8	1.0984	2.0772	2.6212	3.3045	4.1267	1.7868	1.7912		3.5866	2.4045
H9	3.2702	2.0148	1.0920	2.1046	3.1679	4.0285	3.6570	3.5866		1.7819
H10	2.6150	2.0732	1.1001	2.0999	3.1517	3.5878	3.0215	2.4045	1.7819

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.199	O2	C1	H6	106.627
O2	C1	H7	111.082	O2	C1	H8	110.734
O2	C3	C4	112.449	O2	C3	H9	107.490
O2	C3	H10	111.730	C3	C4	N5	179.113
C4	C3	H9	108.577	C4	C3	H10	107.744
H6	C1	H7	109.485	H6	C1	H8	109.511
H7	C1	H8	109.353	H9	C3	H10	108.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.269
2	O	-0.329
3	C	-0.083
4	C	0.273
5	N	-0.463
6	H	0.173
7	H	0.166
8	H	0.143
9	H	0.206
10	H	0.183

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

	x	y	z	Total
	2.514	1.225	1.520	3.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.876	-5.789	0.786
y	-5.789	-28.216	0.710
z	0.786	0.710	-30.265

Traceless
	x	y	z
x	-7.636	-5.789	0.786
y	-5.789	5.355	0.710
z	0.786	0.710	2.281

Polar
3z²-r²	4.562
x²-y²	-8.661
xy	-5.789
xz	0.786
yz	0.710

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

	x	y	z
x	7.414	0.568	0.177
y	0.568	6.087	0.204
z	0.177	0.204	5.055

<r²> (average value of r²) Å²

<r²>	122.244
(<r²>)^1/2	11.056

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: M06-2X/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)