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/3-21G

	hartrees
Energy at 0K	-245.783854
Energy at 298.15K	-245.789594
HF Energy	-245.783854
Nuclear repulsion energy	155.632653

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2999	8.88
2	A'	3078	2951	12.78
3	A'	3040	2914	25.41
4	A'	2425	2325	0.54
5	A'	1592	1526	7.44
6	A'	1573	1508	7.66
7	A'	1519	1456	0.56
8	A'	1448	1388	20.61
9	A'	1209	1159	20.28
10	A'	1150	1102	93.75
11	A'	979	938	3.18
12	A'	959	919	28.96
13	A'	599	574	1.01
14	A'	388	372	2.17
15	A'	189	181	0.64
16	A"	3107	2978	0.56
17	A"	3101	2973	57.50
18	A"	1549	1485	12.24
19	A"	1306	1252	1.15
20	A"	1190	1140	1.89
21	A"	1077	1032	1.74
22	A"	475	455	0.12
23	A"	212	203	5.78
24	A"	111	107	1.21

Unscaled Zero Point Vibrational Energy (zpe) 17700.1 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 16969.1 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/3-21G

A	B	C
0.92108	0.08187	0.07740

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.144	-0.423	0.000
O2	-0.706	-0.633	0.000
C3	0.000	0.629	0.000
C4	1.431	0.328	0.000
N5	2.564	0.082	0.000
H6	-2.590	-1.417	0.000
H7	-2.470	0.126	0.893
H8	-2.470	0.126	-0.893
H9	-0.242	1.228	-0.889
H10	-0.242	1.228	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4535	2.3887	3.6534	4.7350	1.0893	1.0978	1.0978	2.6711	2.6711
O2	1.4535		1.4466	2.3433	3.3471	2.0404	2.1176	2.1176	2.1144	2.1144
C3	2.3887	1.4466		1.4625	2.6213	3.3009	2.6739	2.6739	1.0991	1.0991
C4	3.6534	2.3433	1.4625		1.1588	4.3833	4.0067	4.0067	2.0980	2.0980
N5	4.7350	3.3471	2.6213	1.1588		5.3672	5.1120	5.1120	3.1587	3.1587
H6	1.0893	2.0404	3.3009	4.3833	5.3672		1.7873	1.7873	3.6468	3.6468
H7	1.0978	2.1176	2.6739	4.0067	5.1120	1.7873		1.7861	3.0580	2.4849
H8	1.0978	2.1176	2.6739	4.0067	5.1120	1.7873	1.7861		2.4849	3.0580
H9	2.6711	2.1144	1.0991	2.0980	3.1587	3.6468	3.0580	2.4849		1.7784
H10	2.6711	2.1144	1.0991	2.0980	3.1587	3.6468	2.4849	3.0580	1.7784

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.907	O2	C1	H6	105.830
O2	C1	H7	111.439	O2	C1	H8	111.439
O2	C3	C4	107.323	O2	C3	H9	111.583
O2	C3	H10	111.583	C3	C4	N5	179.661
C4	C3	H9	109.155	C4	C3	H10	109.155
H6	C1	H7	109.603	H6	C1	H8	109.603
H7	C1	H8	108.876	H9	C3	H10	108.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.326
2	O	-0.497
3	C	-0.134
4	C	0.307
5	N	-0.443
6	H	0.233
7	H	0.190
8	H	0.190
9	H	0.240
10	H	0.240

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

	x	y	z	Total
	-4.350	2.039	0.000	4.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.893	0.800	0.000
y	0.800	-29.112	0.000
z	0.000	0.000	-29.280

Traceless
	x	y	z
x	-5.698	0.800	0.000
y	0.800	2.975	0.000
z	0.000	0.000	2.723

Polar
3z²-r²	5.445
x²-y²	-5.782
xy	0.800
xz	0.000
yz	0.000

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

	x	y	z
x	7.296	0.080	0.000
y	0.080	4.134	0.000
z	0.000	0.000	3.779

<r²> (average value of r²) Å²

<r²>	143.898
(<r²>)^1/2	11.996

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-245.788592
Energy at 298.15K	-245.794496
HF Energy	-245.788592
Nuclear repulsion energy	158.779511

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3065	10.25
2	A	3142	3013	1.08
3	A	3134	3005	21.77
4	A	3059	2932	14.90
5	A	3039	2914	26.69
6	A	2384	2286	1.16
7	A	1587	1522	11.00
8	A	1567	1502	11.71
9	A	1538	1475	8.51
10	A	1524	1461	1.06
11	A	1411	1353	5.40
12	A	1333	1278	2.96
13	A	1223	1172	6.46
14	A	1191	1142	4.36
15	A	1157	1109	87.65
16	A	1056	1013	3.35
17	A	933	894	26.13
18	A	914	876	21.10
19	A	633	606	1.74
20	A	438	420	0.66
21	A	402	386	4.46
22	A	288	276	8.06
23	A	216	207	8.22
24	A	135	130	10.44

Unscaled Zero Point Vibrational Energy (zpe) 17750.1 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 17017.0 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/3-21G

A	B	C
0.37632	0.11494	0.09534

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	-0.806	0.141
O2	1.101	0.459	-0.436
C3	-0.082	0.962	0.215
C4	-1.238	0.065	0.039
N5	-2.125	-0.668	-0.107
H6	2.435	-1.089	-0.407
H7	0.772	-1.581	0.023
H8	1.773	-0.694	1.207
H9	-0.298	1.930	-0.244
H10	0.078	1.106	1.293

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4577	2.3993	2.9112	3.6740	1.0894	1.0961	1.0976	3.3171	2.6672
O2	1.4577		1.4414	2.4194	3.4335	2.0441	2.1171	2.1173	2.0389	2.1108
C3	2.3993	1.4414		1.4739	2.6336	3.3067	2.6899	2.6778	1.0923	1.0993
C4	2.9112	2.4194	1.4739		1.1600	3.8762	2.5981	3.3182	2.1073	2.0952
N5	3.6740	3.4335	2.6336	1.1600		4.5897	3.0404	4.1141	3.1789	3.1563
H6	1.0894	2.0441	3.3067	3.8762	4.5897		1.7871	1.7895	4.0758	3.6426
H7	1.0961	2.1171	2.6899	2.5981	3.0404	1.7871		1.7870	3.6800	3.0524
H8	1.0976	2.1173	2.6778	3.3182	4.1141	1.7895	1.7870		3.6443	2.4742
H9	3.3171	2.0389	1.0923	2.1073	3.1789	4.0758	3.6800	3.6443		1.7839
H10	2.6672	2.1108	1.0993	2.0952	3.1563	3.6426	3.0524	2.4742	1.7839

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.707	O2	C1	H6	105.836
O2	C1	H7	111.206	O2	C1	H8	111.124
O2	C3	C4	112.172	O2	C3	H9	106.351
O2	C3	H10	111.656	C3	C4	N5	178.232
C4	C3	H9	109.505	C4	C3	H10	108.134
H6	C1	H7	109.710	H6	C1	H8	109.821
H7	C1	H8	109.098	H9	C3	H10	108.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	O	-0.490
3	C	-0.161
4	C	0.284
5	N	-0.442
6	H	0.231
7	H	0.211
8	H	0.190
9	H	0.278
10	H	0.240

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

	x	y	z	Total
	2.067	1.001	1.628	2.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.927	-6.124	0.796
y	-6.124	-27.820	0.639
z	0.796	0.639	-29.784

Traceless
	x	y	z
x	-7.125	-6.124	0.796
y	-6.124	5.036	0.639
z	0.796	0.639	2.090

Polar
3z²-r²	4.180
x²-y²	-8.107
xy	-6.124
xz	0.796
yz	0.639

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

	x	y	z
x	6.012	0.350	0.161
y	0.350	4.973	0.191
z	0.161	0.191	3.815

<r²> (average value of r²) Å²

<r²>	122.754
(<r²>)^1/2	11.079

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: M06-2X/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: M06-2X/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)