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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.723602
Energy at 298.15K	-45.729030
HF Energy	-45.723602
Nuclear repulsion energy	83.677534

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3055	22.98
2	A'	2965	2889	56.04
3	A'	2956	2880	46.89
4	A'	2254	2196	0.18
5	A'	1518	1480	5.98
6	A'	1503	1464	9.49
7	A'	1473	1436	0.03
8	A'	1407	1371	29.05
9	A'	1188	1158	13.18
10	A'	1087	1060	142.33
11	A'	940	916	1.59
12	A'	910	887	34.24
13	A'	521	508	0.61
14	A'	353	344	1.65
15	A'	171	166	1.04
16	A"	3037	2959	73.44
17	A"	3012	2935	39.00
18	A"	1498	1460	10.92
19	A"	1238	1207	1.45
20	A"	1148	1118	2.79
21	A"	1022	996	3.04
22	A"	355	346	0.07
23	A"	214	209	6.36
24	A"	80	77	0.75

Unscaled Zero Point Vibrational Energy (zpe) 16991.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 16558.6 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 B3LYP/CEP-121G

A	B	C
0.93430	0.07856	0.07455

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.183	-0.447	0.000
O2	-0.729	-0.640	0.000
C3	0.000	0.624	0.000
C4	1.454	0.332	0.000
N5	2.618	0.126	0.000
H6	-2.612	-1.451	0.000
H7	-2.511	0.096	0.900
H8	-2.511	0.096	-0.900
H9	-0.243	1.222	-0.895
H10	-0.243	1.222	0.895

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4668	2.4319	3.7198	4.8350	1.0918	1.1016	1.1016	2.7108	2.7108
O2	1.4668		1.4595	2.3899	3.4333	2.0508	2.1283	2.1283	2.1218	2.1218
C3	2.4319	1.4595		1.4833	2.6651	3.3366	2.7198	2.7198	1.1029	1.1029
C4	3.7198	2.3899	1.4833		1.1820	4.4405	4.0734	4.0734	2.1150	2.1150
N5	4.8350	3.4333	2.6651	1.1820		5.4629	5.2079	5.2079	3.1920	3.1920
H6	1.0918	2.0508	3.3366	4.4405	5.4629		1.7927	1.7927	3.6819	3.6819
H7	1.1016	2.1283	2.7198	4.0734	5.2079	1.7927		1.8007	3.1039	2.5321
H8	1.1016	2.1283	2.7198	4.0734	5.2079	1.7927	1.8007		2.5321	3.1039
H9	2.7108	2.1218	1.1029	2.1150	3.1920	3.6819	3.1039	2.5321		1.7898
H10	2.7108	2.1218	1.1029	2.1150	3.1920	3.6819	2.5321	3.1039	1.7898

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.409	O2	C1	H6	105.610
O2	C1	H7	111.120	O2	C1	H8	111.120
O2	C3	C4	108.600	O2	C3	H9	111.028
O2	C3	H10	111.028	C3	C4	N5	178.713
C4	C3	H9	108.838	C4	C3	H10	108.838
H6	C1	H7	109.635	H6	C1	H8	109.635
H7	C1	H8	109.641	H9	C3	H10	108.461

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.309
2	O	-0.260
3	C	-0.218
4	C	-0.282
5	N	0.253
6	H	0.189
7	H	0.146
8	H	0.146
9	H	0.168
10	H	0.168

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

	x	y	z	Total
	-4.766	2.127	0.000	5.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.103	0.662	0.000
y	0.662	-29.728	0.000
z	0.000	0.000	-29.508

Traceless
	x	y	z
x	-6.485	0.662	0.000
y	0.662	3.078	0.000
z	0.000	0.000	3.408

Polar
3z²-r²	6.815
x²-y²	-6.375
xy	0.662
xz	0.000
yz	0.000

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

	x	y	z
x	8.689	0.141	0.000
y	0.141	5.107	0.000
z	0.000	0.000	4.641

<r²> (average value of r²) Å²

<r²>	118.054
(<r²>)^1/2	10.865

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.726456
Energy at 298.15K	-45.731989
HF Energy	-45.726456
Nuclear repulsion energy	85.098525

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3056	24.37
2	A	3105	3026	7.59
3	A	3055	2977	55.89
4	A	2986	2909	42.98
5	A	2967	2891	49.49
6	A	2232	2175	0.04
7	A	1512	1473	12.30
8	A	1499	1461	10.98
9	A	1487	1449	5.99
10	A	1473	1436	0.44
11	A	1383	1348	10.75
12	A	1288	1255	4.16
13	A	1187	1157	8.82
14	A	1149	1120	3.25
15	A	1094	1066	111.69
16	A	1019	993	13.22
17	A	890	867	39.50
18	A	857	835	18.94
19	A	576	561	2.49
20	A	365	356	4.37
21	A	345	337	1.11
22	A	239	233	13.63
23	A	171	167	3.14
24	A	110	107	11.09

Unscaled Zero Point Vibrational Energy (zpe) 17060.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 16625.7 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 B3LYP/CEP-121G

A	B	C
0.37961	0.10762	0.09044

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.627	-0.789	0.140
O2	1.100	0.456	-0.438
C3	-0.099	0.959	0.213
C4	-1.278	0.054	0.040
N5	-2.196	-0.679	-0.100
H6	2.551	-0.996	-0.405
H7	0.920	-1.619	0.003
H8	1.847	-0.659	1.212
H9	-0.313	1.924	-0.255
H10	0.066	1.114	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4701	2.4572	3.0270	3.8326	1.0919	1.0991	1.1014	3.3582	2.7168
O2	1.4701		1.4541	2.4594	3.5029	2.0523	2.1288	2.1264	2.0457	2.1198
C3	2.4572	1.4541		1.4964	2.6793	3.3498	2.7797	2.7202	1.0938	1.1023
C4	3.0270	2.4594	1.4964		1.1830	3.9950	2.7630	3.4128	2.1247	2.1206
N5	3.8326	3.5029	2.6793	1.1830		4.7670	3.2568	4.2505	3.2162	3.2046
H6	1.0919	2.0523	3.3498	3.9950	4.7670		1.7921	1.7950	4.0922	3.6742
H7	1.0991	2.1288	2.7797	2.7630	3.2568	1.7921		1.8005	3.7599	3.1397
H8	1.1014	2.1264	2.7202	3.4128	4.2505	1.7950	1.8005		3.6724	2.5136
H9	3.3582	2.0457	1.0938	2.1247	3.2162	4.0922	3.7599	3.6724		1.7870
H10	2.7168	2.1198	1.1023	2.1206	3.2046	3.6742	3.1397	2.5136	1.7870

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.344	O2	C1	H6	105.512
O2	C1	H7	111.089	O2	C1	H8	110.751
O2	C3	C4	112.921	O2	C3	H9	105.951
O2	C3	H10	111.288	C3	C4	N5	178.866
C4	C3	H9	109.243	C4	C3	H10	108.425
H6	C1	H7	109.752	H6	C1	H8	109.846
H7	C1	H8	109.810	H9	C3	H10	108.921

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.321
2	O	-0.262
3	C	-0.173
4	C	-0.364
5	N	0.244
6	H	0.185
7	H	0.170
8	H	0.143
9	H	0.210
10	H	0.169

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

	x	y	z	Total
	2.409	1.099	1.785	3.193
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.931	-6.676	1.010
y	-6.676	-28.301	0.823
z	1.010	0.823	-30.277

Traceless
	x	y	z
x	-7.642	-6.676	1.010
y	-6.676	5.303	0.823
z	1.010	0.823	2.339

Polar
3z²-r²	4.678
x²-y²	-8.630
xy	-6.676
xz	1.010
yz	0.823

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

	x	y	z
x	7.361	0.473	0.129
y	0.473	5.927	0.213
z	0.129	0.213	4.722

<r²> (average value of r²) Å²

<r²>	102.847
(<r²>)^1/2	10.141

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)