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/cc-pVDZ

	hartrees
Energy at 0K	-247.173530
Energy at 298.15K	-247.179152
HF Energy	-247.173530
Nuclear repulsion energy	157.352456

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	12.08
2	A'	3033	3033	26.67
3	A'	3022	3022	38.55
4	A'	2442	2442	0.57
5	A'	1498	1498	6.29
6	A'	1473	1473	8.98
7	A'	1461	1461	0.39
8	A'	1403	1403	44.82
9	A'	1249	1249	119.25
10	A'	1198	1198	60.79
11	A'	1042	1042	34.70
12	A'	969	969	7.16
13	A'	559	559	1.21
14	A'	389	389	1.85
15	A'	184	184	1.83
16	A"	3086	3086	37.46
17	A"	3067	3067	36.44
18	A"	1463	1463	9.16
19	A"	1256	1256	3.81
20	A"	1177	1177	3.29
21	A"	1026	1026	1.81
22	A"	388	388	1.14
23	A"	226	226	4.20
24	A"	93	93	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17438.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17438.6 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/cc-pVDZ

A	B	C
0.98496	0.08270	0.07859

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.123	-0.335	0.000
O2	-0.739	-0.602	0.000
C3	0.000	0.585	0.000
C4	1.434	0.259	0.000
N5	2.566	0.027	0.000
H6	-2.637	-1.302	0.000
H7	-2.422	0.236	0.898
H8	-2.422	0.236	-0.898
H9	-0.215	1.202	-0.893
H10	-0.215	1.202	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4091	2.3136	3.6063	4.7024	1.0956	1.1051	1.1051	2.6070	2.6070
O2	1.4091		1.3987	2.3381	3.3643	2.0223	2.0834	2.0834	2.0799	2.0799
C3	2.3136	1.3987		1.4708	2.6257	3.2426	2.6067	2.6067	1.1062	1.1062
C4	3.6063	2.3381	1.4708		1.1550	4.3600	3.9596	3.9596	2.0991	2.0991
N5	4.7024	3.3643	2.6257	1.1550		5.3693	5.0723	5.0723	3.1482	3.1482
H6	1.0956	2.0223	3.2426	4.3600	5.3693		1.7941	1.7941	3.5959	3.5959
H7	1.1051	2.0834	2.6067	3.9596	5.0723	1.7941		1.7953	3.0015	2.4090
H8	1.1051	2.0834	2.6067	3.9596	5.0723	1.7941	1.7953		2.4090	3.0015
H9	2.6070	2.0799	1.1062	2.0991	3.1482	3.5959	3.0015	2.4090		1.7858
H10	2.6070	2.0799	1.1062	2.0991	3.1482	3.5959	2.4090	3.0015	1.7858

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.970	O2	C1	H6	107.018
O2	C1	H7	111.350	O2	C1	H8	111.350
O2	C3	C4	109.110	O2	C3	H9	111.729
O2	C3	H10	111.729	C3	C4	N5	178.812
C4	C3	H9	108.257	C4	C3	H10	108.257
H6	C1	H7	109.221	H6	C1	H8	109.221
H7	C1	H8	108.636	H9	C3	H10	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.081
2	O	-0.325
3	C	0.173
4	C	-0.112
5	N	-0.095
6	H	0.065
7	H	0.035
8	H	0.035
9	H	0.072
10	H	0.072

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

	x	y	z	Total
	-4.216	1.755	0.000	4.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.302	0.699	0.000
y	0.699	-29.073	0.000
z	0.000	0.000	-29.122

Traceless
	x	y	z
x	-6.204	0.699	0.000
y	0.699	3.138	0.000
z	0.000	0.000	3.066

Polar
3z²-r²	6.132
x²-y²	-6.228
xy	0.699
xz	0.000
yz	0.000

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

	x	y	z
x	7.948	-0.005	0.000
y	-0.005	4.706	0.000
z	0.000	0.000	4.449

<r²> (average value of r²) Å²

<r²>	142.013
(<r²>)^1/2	11.917

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-247.176835
Energy at 298.15K	-247.182551
HF Energy	-247.176835
Nuclear repulsion energy	160.359652

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3186	13.53
2	A	3159	3159	3.33
3	A	3104	3104	30.72
4	A	3050	3050	26.72
5	A	3029	3029	34.86
6	A	2416	2416	0.20
7	A	1487	1487	11.50
8	A	1469	1469	2.42
9	A	1468	1468	8.56
10	A	1447	1447	3.71
11	A	1379	1379	19.63
12	A	1310	1310	14.83
13	A	1247	1247	121.96
14	A	1191	1191	28.71
15	A	1175	1175	4.18
16	A	1034	1034	14.79
17	A	989	989	24.13
18	A	918	918	19.95
19	A	612	612	1.67
20	A	399	399	3.51
21	A	369	369	0.86
22	A	259	259	8.95
23	A	180	180	3.57
24	A	121	121	8.00

Unscaled Zero Point Vibrational Energy (zpe) 17498.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17498.5 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 M06-2X/cc-pVDZ

A	B	C
0.39975	0.11427	0.09614

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	-0.778	0.135
O2	1.084	0.432	-0.433
C3	-0.048	0.933	0.207
C4	-1.236	0.060	0.033
N5	-2.152	-0.634	-0.096
H6	2.440	-1.069	-0.418
H7	0.781	-1.574	0.044
H8	1.794	-0.643	1.202
H9	-0.273	1.913	-0.233
H10	0.112	1.064	1.293

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4129	2.3355	2.9016	3.7017	1.0956	1.1036	1.1050	3.2652	2.6030
O2	1.4129		1.3935	2.3955	3.4233	2.0232	2.0845	2.0824	2.0178	2.0797
C3	2.3355	1.3935		1.4842	2.6401	3.2540	2.6455	2.6208	1.0975	1.1059
C4	2.9016	2.3955	1.4842		1.1560	3.8717	2.5960	3.3229	2.1052	2.1008
N5	3.7017	3.4233	2.6401	1.1560		4.6231	3.0830	4.1535	3.1677	3.1523
H6	1.0956	2.0232	3.2540	3.8717	4.6231		1.7942	1.7955	4.0353	3.5917
H7	1.1036	2.0845	2.6455	2.5960	3.0830	1.7942		1.7979	3.6531	2.9950
H8	1.1050	2.0824	2.6208	3.3229	4.1535	1.7955	1.7979		3.5869	2.3989
H9	3.2652	2.0178	1.0975	2.1052	3.1677	4.0353	3.6531	3.5869		1.7882
H10	2.6030	2.0797	1.1059	2.1008	3.1523	3.5917	2.9950	2.3989	1.7882

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.650	O2	C1	H6	106.842
O2	C1	H7	111.269	O2	C1	H8	111.002
O2	C3	C4	112.659	O2	C3	H9	107.608
O2	C3	H10	112.112	C3	C4	N5	179.107
C4	C3	H9	108.331	C4	C3	H10	107.506
H6	C1	H7	109.346	H6	C1	H8	109.353
H7	C1	H8	108.985	H9	C3	H10	108.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.063
2	O	-0.319
3	C	0.179
4	C	-0.134
5	N	-0.099
6	H	0.062
7	H	0.055
8	H	0.035
9	H	0.090
10	H	0.069

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

	x	y	z	Total
	2.435	1.174	1.346	3.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.706	-5.213	0.609
y	-5.213	-27.705	0.571
z	0.609	0.571	-29.582

Traceless
	x	y	z
x	-7.063	-5.213	0.609
y	-5.213	4.939	0.571
z	0.609	0.571	2.124

Polar
3z²-r²	4.248
x²-y²	-8.001
xy	-5.213
xz	0.609
yz	0.571

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

	x	y	z
x	6.720	0.363	0.191
y	0.363	5.562	0.207
z	0.191	0.207	4.458

<r²> (average value of r²) Å²

<r²>	121.739
(<r²>)^1/2	11.034

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: M06-2X/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: M06-2X/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)