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 BLYP/6-31G**

	hartrees
Energy at 0K	-247.181076
Energy at 298.15K	-247.186525
HF Energy	-247.181076
Nuclear repulsion energy	155.301095

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3046	19.49
2	A'	2909	2887	59.29
3	A'	2882	2860	31.14
4	A'	2278	2260	0.31
5	A'	1489	1477	3.05
6	A'	1465	1454	7.50
7	A'	1444	1433	3.21
8	A'	1371	1361	41.71
9	A'	1178	1169	16.27
10	A'	1085	1077	154.65
11	A'	935	928	27.02
12	A'	920	913	7.28
13	A'	525	521	1.53
14	A'	367	364	1.86
15	A'	175	173	2.08
16	A"	2954	2932	59.67
17	A"	2901	2879	40.18
18	A"	1457	1446	5.86
19	A"	1215	1206	2.73
20	A"	1145	1136	2.36
21	A"	1004	996	1.28
22	A"	365	362	1.44
23	A"	230	228	3.93
24	A"	86	85	0.06

Unscaled Zero Point Vibrational Energy (zpe) 16724.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 16595.7 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 BLYP/6-31G**

A	B	C
0.96149	0.08050	0.07646

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.151	-0.385	0.000
O2	-0.736	-0.625	0.000
C3	0.000	0.598	0.000
C4	1.444	0.292	0.000
N5	2.596	0.080	0.000
H6	-2.631	-1.372	0.000
H7	-2.473	0.176	0.900
H8	-2.473	0.176	-0.900
H9	-0.231	1.217	-0.893
H10	-0.231	1.217	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4350	2.3647	3.6577	4.7701	1.0981	1.1082	1.1082	2.6556	2.6556
O2	1.4350		1.4276	2.3650	3.4065	2.0367	2.1140	2.1140	2.1094	2.1094
C3	2.3647	1.4276		1.4756	2.6475	3.2869	2.6653	2.6653	1.1115	1.1115
C4	3.6577	2.3650	1.4756		1.1722	4.4015	4.0204	4.0204	2.1114	2.1114
N5	4.7701	3.4065	2.6475	1.1722		5.4255	5.1497	5.1497	3.1757	3.1757
H6	1.0981	2.0367	3.2869	4.4015	5.4255		1.7979	1.7979	3.6423	3.6423
H7	1.1082	2.1140	2.6653	4.0204	5.1497	1.7979		1.7996	3.0541	2.4723
H8	1.1082	2.1140	2.6653	4.0204	5.1497	1.7979	1.7996		2.4723	3.0541
H9	2.6556	2.1094	1.1115	2.1114	3.1757	3.6423	3.0541	2.4723		1.7868
H10	2.6556	2.1094	1.1115	2.1114	3.1757	3.6423	2.4723	3.0541	1.7868

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.393	O2	C1	H6	106.275
O2	C1	H7	111.808	O2	C1	H8	111.808
O2	C3	C4	109.089	O2	C3	H9	111.752
O2	C3	H10	111.752	C3	C4	N5	178.460
C4	C3	H9	108.581	C4	C3	H10	108.581
H6	C1	H7	109.154	H6	C1	H8	109.154
H7	C1	H8	108.571	H9	C3	H10	106.981

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	O	-0.429
3	C	0.051
4	C	0.340
5	N	-0.456
6	H	0.121
7	H	0.092
8	H	0.092
9	H	0.121
10	H	0.121

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

	x	y	z	Total
	-4.174	1.619	0.000	4.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.584	0.667	0.000
y	0.667	-28.958	0.000
z	0.000	0.000	-29.113

Traceless
	x	y	z
x	-6.549	0.667	0.000
y	0.667	3.391	0.000
z	0.000	0.000	3.158

Polar
3z²-r²	6.317
x²-y²	-6.627
xy	0.667
xz	0.000
yz	0.000

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

	x	y	z
x	8.518	0.079	0.000
y	0.079	4.808	0.000
z	0.000	0.000	4.470

<r²> (average value of r²) Å²

<r²>	145.392
(<r²>)^1/2	12.058

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-247.183539
Energy at 298.15K	-247.189054
HF Energy	-247.183539
Nuclear repulsion energy	157.964730

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3047	20.08
2	A	3019	2996	7.21
3	A	2982	2959	40.45
4	A	2922	2900	50.61
5	A	2903	2881	34.07
6	A	2257	2240	0.11
7	A	1482	1470	8.88
8	A	1459	1448	4.90
9	A	1450	1439	2.29
10	A	1436	1425	1.71
11	A	1349	1338	17.30
12	A	1270	1260	4.89
13	A	1173	1164	9.91
14	A	1146	1137	3.41
15	A	1080	1072	126.92
16	A	997	990	9.11
17	A	887	880	30.36
18	A	863	856	16.87
19	A	575	570	1.89
20	A	379	376	2.32
21	A	349	346	1.15
22	A	245	243	8.74
23	A	172	170	3.53
24	A	113	112	8.07

Unscaled Zero Point Vibrational Energy (zpe) 16788.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 16659.1 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 BLYP/6-31G**

A	B	C
0.39159	0.10983	0.09288

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.598	-0.771	0.141
O2	1.084	0.438	-0.449
C3	-0.074	0.937	0.213
C4	-1.267	0.062	0.044
N5	-2.180	-0.660	-0.101
H6	2.502	-1.027	-0.428
H7	0.874	-1.603	0.069
H8	1.867	-0.619	1.205
H9	-0.290	1.922	-0.231
H10	0.098	1.080	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4404	2.3916	2.9854	3.7880	1.0981	1.1052	1.1076	3.3096	2.6502
O2	1.4404		1.4246	2.4313	3.4614	2.0386	2.1164	2.1130	2.0338	2.1087
C3	2.3916	1.4246		1.4885	2.6613	3.3020	2.7151	2.6778	1.1016	1.1102
C4	2.9854	2.4313	1.4885		1.1733	3.9512	2.7127	3.4103	2.1186	2.1161
N5	3.7880	3.4614	2.6613	1.1733		4.7079	3.2016	4.2528	3.2023	3.1912
H6	1.0981	2.0386	3.3020	3.9512	4.7079		1.7969	1.7989	4.0650	3.6341
H7	1.1052	2.1164	2.7151	2.7127	3.2016	1.7969		1.8008	3.7242	3.0528
H8	1.1076	2.1130	2.6778	3.4103	4.2528	1.7989	1.8008		3.6282	2.4545
H9	3.3096	2.0338	1.1016	2.1186	3.2023	4.0650	3.7242	3.6282		1.7896
H10	2.6502	2.1087	1.1102	2.1161	3.1912	3.6341	3.0528	2.4545	1.7896

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.181	O2	C1	H6	106.061
O2	C1	H7	111.807	O2	C1	H8	111.383
O2	C3	C4	113.136	O2	C3	H9	106.534
O2	C3	H10	111.996	C3	C4	N5	177.867
C4	C3	H9	108.849	C4	C3	H10	108.154
H6	C1	H7	109.284	H6	C1	H8	109.290
H7	C1	H8	108.945	H9	C3	H10	108.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.072
2	O	-0.417
3	C	0.019
4	C	0.337
5	N	-0.455
6	H	0.118
7	H	0.114
8	H	0.091
9	H	0.144
10	H	0.121

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

	x	y	z	Total
	2.464	1.205	1.344	3.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.645	-5.439	0.504
y	-5.439	-27.888	0.517
z	0.504	0.517	-29.538

Traceless
	x	y	z
x	-6.932	-5.439	0.504
y	-5.439	4.703	0.517
z	0.504	0.517	2.229

Polar
3z²-r²	4.458
x²-y²	-7.757
xy	-5.439
xz	0.504
yz	0.517

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

	x	y	z
x	7.172	0.444	0.192
y	0.444	5.700	0.218
z	0.192	0.218	4.485

<r²> (average value of r²) Å²

<r²>	125.422
(<r²>)^1/2	11.199

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)