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 PBEPBE/6-31G

	hartrees
Energy at 0K	-246.882920
Energy at 298.15K	-246.888335
HF Energy	-246.882920
Nuclear repulsion energy	154.099672

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3074	12.87
2	A'	2937	2897	52.82
3	A'	2915	2875	26.32
4	A'	2251	2220	0.16
5	A'	1504	1483	6.40
6	A'	1484	1463	10.32
7	A'	1449	1429	0.33
8	A'	1374	1355	20.23
9	A'	1160	1144	4.75
10	A'	1049	1035	120.49
11	A'	951	938	0.03
12	A'	884	872	25.93
13	A'	529	522	0.47
14	A'	359	354	1.53
15	A'	168	166	1.08
16	A"	3002	2961	58.18
17	A"	2946	2905	36.07
18	A"	1477	1457	12.07
19	A"	1212	1195	1.55
20	A"	1129	1113	1.25
21	A"	1007	994	1.09
22	A"	363	358	0.17
23	A"	227	224	5.46
24	A"	85	84	0.56

Unscaled Zero Point Vibrational Energy (zpe) 16788.7 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 16557.0 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 PBEPBE/6-31G

A	B	C
0.92390	0.07983	0.07563

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.163	-0.445	0.000
O2	-0.716	-0.651	0.000
C3	0.000	0.620	0.000
C4	1.437	0.344	0.000
N5	2.600	0.127	0.000
H6	-2.600	-1.452	0.000
H7	-2.496	0.105	0.903
H8	-2.496	0.105	-0.903
H9	-0.261	1.225	-0.895
H10	-0.261	1.225	0.895

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4611	2.4103	3.6846	4.7965	1.0979	1.1082	1.1082	2.6836	2.6836
O2	1.4611		1.4591	2.3718	3.4061	2.0468	2.1339	2.1339	2.1279	2.1279
C3	2.4103	1.4591		1.4630	2.6461	3.3243	2.7032	2.7032	1.1117	1.1117
C4	3.6846	2.3718	1.4630		1.1831	4.4180	4.0415	4.0415	2.1122	2.1122
N5	4.7965	3.4061	2.6461	1.1831		5.4342	5.1747	5.1747	3.1927	3.1927
H6	1.0979	2.0468	3.3243	4.4180	5.4342		1.8026	1.8026	3.6650	3.6650
H7	1.1082	2.1339	2.7032	4.0415	5.1747	1.8026		1.8053	3.0784	2.4988
H8	1.1082	2.1339	2.7032	4.0415	5.1747	1.8026	1.8053		2.4988	3.0784
H9	2.6836	2.1279	1.1117	2.1122	3.1927	3.6650	3.0784	2.4988		1.7908
H10	2.6836	2.1279	1.1117	2.1122	3.1927	3.6650	2.4988	3.0784	1.7908

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.260	O2	C1	H6	105.348
O2	C1	H7	111.573	O2	C1	H8	111.573
O2	C3	C4	108.520	O2	C3	H9	111.009
O2	C3	H10	111.009	C3	C4	N5	179.684
C4	C3	H9	109.490	C4	C3	H10	109.490
H6	C1	H7	109.595	H6	C1	H8	109.595
H7	C1	H8	109.084	H9	C3	H10	107.303

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.229
2	O	-0.453
3	C	-0.106
4	C	0.180
5	N	-0.273
6	H	0.192
7	H	0.153
8	H	0.153
9	H	0.192
10	H	0.192

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

	x	y	z	Total
	-4.392	1.930	0.000	4.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.300	0.677	0.000
y	0.677	-29.189	0.000
z	0.000	0.000	-29.266

Traceless
	x	y	z
x	-6.072	0.677	0.000
y	0.677	3.094	0.000
z	0.000	0.000	2.978

Polar
3z²-r²	5.957
x²-y²	-6.110
xy	0.677
xz	0.000
yz	0.000

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

	x	y	z
x	8.499	0.124	0.000
y	0.124	4.707	0.000
z	0.000	0.000	4.248

<r²> (average value of r²) Å²

<r²>	146.800
(<r²>)^1/2	12.116

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-246.886248
Energy at 298.15K	-246.891739
HF Energy	-246.886248
Nuclear repulsion energy	156.922432

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3077	13.33
2	A	3063	3021	3.03
3	A	3025	2983	40.85
4	A	2949	2909	41.57
5	A	2936	2896	30.74
6	A	2225	2194	0.06
7	A	1498	1478	12.14
8	A	1478	1458	12.42
9	A	1459	1439	7.82
10	A	1448	1428	1.21
11	A	1348	1329	4.97
12	A	1262	1245	3.19
13	A	1161	1145	2.81
14	A	1129	1114	1.38
15	A	1045	1030	82.50
16	A	993	979	18.79
17	A	901	889	21.68
18	A	840	829	17.15
19	A	578	570	3.40
20	A	371	366	3.79
21	A	349	344	1.32
22	A	240	237	10.32
23	A	172	170	4.20
24	A	112	110	9.41

Unscaled Zero Point Vibrational Energy (zpe) 16851.0 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 16618.5 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 PBEPBE/6-31G

A	B	C
0.37463	0.11068	0.09260

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.593	-0.791	0.146
O2	1.092	0.451	-0.452
C3	-0.098	0.959	0.216
C4	-1.265	0.074	0.051
N5	-2.159	-0.688	-0.108
H6	2.502	-1.036	-0.419
H7	0.860	-1.613	0.048
H8	1.844	-0.648	1.216
H9	-0.297	1.937	-0.250
H10	0.086	1.118	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4669	2.4347	2.9881	3.7622	1.0979	1.1057	1.1076	3.3427	2.6918
O2	1.4669		1.4560	2.4399	3.4620	2.0498	2.1364	2.1334	2.0443	2.1268
C3	2.4347	1.4560		1.4742	2.6577	3.3383	2.7497	2.7113	1.1016	1.1107
C4	2.9881	2.4399	1.4742		1.1848	3.9555	2.7135	3.3977	2.1214	2.1156
N5	3.7622	3.4620	2.6577	1.1848		4.6842	3.1615	4.2162	3.2213	3.2066
H6	1.0979	2.0498	3.3383	3.9555	4.6842		1.8016	1.8042	4.0873	3.6648
H7	1.1057	2.1364	2.7497	2.7135	3.1615	1.8016		1.8064	3.7459	3.1022
H8	1.1076	2.1334	2.7113	3.3977	4.2162	1.8042	1.8064		3.6623	2.4928
H9	3.3427	2.0443	1.1016	2.1214	3.2213	4.0873	3.7459	3.6623		1.7941
H10	2.6918	2.1268	1.1107	2.1156	3.2066	3.6648	3.1022	2.4928	1.7941

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.814	O2	C1	H6	105.203
O2	C1	H7	111.523	O2	C1	H8	111.160
O2	C3	C4	112.752	O2	C3	H9	105.285
O2	C3	H10	111.199	C3	C4	N5	176.509
C4	C3	H9	110.050	C4	C3	H10	109.049
H6	C1	H7	109.688	H6	C1	H8	109.787
H7	C1	H8	109.401	H9	C3	H10	108.375

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.249
2	O	-0.438
3	C	-0.137
4	C	0.173
5	N	-0.284
6	H	0.189
7	H	0.176
8	H	0.152
9	H	0.225
10	H	0.192

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

	x	y	z	Total
	2.255	1.102	1.635	2.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.904	-6.216	0.793
y	-6.216	-27.938	0.659
z	0.793	0.659	-29.843

Traceless
	x	y	z
x	-7.014	-6.216	0.793
y	-6.216	4.936	0.659
z	0.793	0.659	2.078

Polar
3z²-r²	4.156
x²-y²	-7.967
xy	-6.216
xz	0.793
yz	0.659

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

	x	y	z
x	7.035	0.485	0.168
y	0.485	5.634	0.216
z	0.168	0.216	4.317

<r²> (average value of r²) Å²

<r²>	125.951
(<r²>)^1/2	11.223

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)