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 HF/CEP-121G

	hartrees
Energy at 0K	-44.604228
Energy at 298.15K	-44.609908
HF Energy	-44.604228
Nuclear repulsion energy	84.878116

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3025	29.05
2	A'	3175	2897	38.64
3	A'	3142	2867	60.56
4	A'	2502	2283	3.34
5	A'	1651	1506	4.18
6	A'	1636	1493	7.88
7	A'	1598	1458	0.13
8	A'	1541	1407	51.51
9	A'	1319	1203	61.15
10	A'	1230	1122	163.57
11	A'	1032	942	26.90
12	A'	1009	920	31.47
13	A'	581	530	1.60
14	A'	382	348	3.09
15	A'	190	173	1.48
16	A"	3230	2947	52.65
17	A"	3225	2943	55.20
18	A"	1628	1485	10.88
19	A"	1366	1246	2.48
20	A"	1262	1151	6.96
21	A"	1131	1032	5.57
22	A"	405	370	0.83
23	A"	206	188	9.01
24	A"	79	72	1.31

Unscaled Zero Point Vibrational Energy (zpe) 18415.4 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 16804.0 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 HF/CEP-121G

A	B	C
0.96327	0.08042	0.07636

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.158	-0.467	0.000
O2	-0.724	-0.600	0.000
C3	0.000	0.630	0.000
C4	1.447	0.323	0.000
N5	2.581	0.112	0.000
H6	-2.553	-1.471	0.000
H7	-2.498	0.060	0.889
H8	-2.498	0.060	-0.889
H9	-0.231	1.220	-0.883
H10	-0.231	1.220	0.883

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4404	2.4208	3.6908	4.7745	1.0790	1.0878	1.0878	2.7086	2.7086
O2	1.4404		1.4270	2.3590	3.3808	2.0256	2.0909	2.0909	2.0816	2.0816
C3	2.4208	1.4270		1.4794	2.6325	3.3061	2.7118	2.7118	1.0869	1.0869
C4	3.6908	2.3590	1.4794		1.1533	4.3836	4.0523	4.0523	2.0981	2.0981
N5	4.7745	3.3808	2.6325	1.1533		5.3723	5.1562	5.1562	3.1490	3.1490
H6	1.0790	2.0256	3.3061	4.3836	5.3723		1.7712	1.7712	3.6617	3.6617
H7	1.0878	2.0909	2.7118	4.0523	5.1562	1.7712		1.7785	3.1020	2.5458
H8	1.0878	2.0909	2.7118	4.0523	5.1562	1.7712	1.7785		2.5458	3.1020
H9	2.7086	2.0816	1.0869	2.0981	3.1490	3.6617	3.1020	2.5458		1.7664
H10	2.7086	2.0816	1.0869	2.0981	3.1490	3.6617	2.5458	3.1020	1.7664

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.183	O2	C1	H6	106.144
O2	C1	H7	110.821	O2	C1	H8	110.821
O2	C3	C4	108.501	O2	C3	H9	111.072
O2	C3	H10	111.072	C3	C4	N5	178.537
C4	C3	H9	108.717	C4	C3	H10	108.717
H6	C1	H7	109.662	H6	C1	H8	109.662
H7	C1	H8	109.668	H9	C3	H10	108.703

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.230
2	O	-0.409
3	C	-0.104
4	C	-0.216
5	N	0.149
6	H	0.186
7	H	0.144
8	H	0.144
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
	-5.169	2.358	0.000	5.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.907	0.771	0.000
y	0.771	-29.719	0.000
z	0.000	0.000	-29.442

Traceless
	x	y	z
x	-7.327	0.771	0.000
y	0.771	3.456	0.000
z	0.000	0.000	3.871

Polar
3z²-r²	7.742
x²-y²	-7.188
xy	0.771
xz	0.000
yz	0.000

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

	x	y	z
x	7.657	0.055	0.000
y	0.055	4.626	0.000
z	0.000	0.000	4.243

<r²> (average value of r²) Å²

<r²>	115.947
(<r²>)^1/2	10.768

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-44.606357
Energy at 298.15K	-44.612168
HF Energy	-44.606357
Nuclear repulsion energy	86.177837

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3315	3025	31.19
2	A	3301	3012	10.62
3	A	3240	2956	61.47
4	A	3193	2913	36.32
5	A	3149	2873	50.83
6	A	2484	2266	1.43
7	A	1640	1496	12.82
8	A	1631	1488	11.23
9	A	1624	1482	2.94
10	A	1599	1459	0.26
11	A	1513	1380	21.46
12	A	1410	1286	8.25
13	A	1315	1200	56.72
14	A	1264	1154	11.28
15	A	1242	1134	123.61
16	A	1127	1028	11.96
17	A	985	898	56.89
18	A	942	859	33.79
19	A	635	580	1.98
20	A	402	367	0.53
21	A	390	356	5.44
22	A	266	243	21.27
23	A	174	159	2.66
24	A	110	100	13.33

Unscaled Zero Point Vibrational Energy (zpe) 18474.3 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 16857.8 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 HF/CEP-121G

A	B	C
0.40141	0.10788	0.09148

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.657	-0.751	0.135
O2	1.066	0.439	-0.428
C3	-0.107	0.938	0.205
C4	-1.280	0.032	0.034
N5	-2.189	-0.668	-0.089
H6	2.556	-0.934	-0.432
H7	0.986	-1.600	0.040
H8	1.907	-0.595	1.182
H9	-0.327	1.887	-0.259
H10	0.053	1.093	1.268

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4429	2.4429	3.0407	3.8533	1.0791	1.0858	1.0878	3.3246	2.6943
O2	1.4429		1.4227	2.4249	3.4547	2.0262	2.0928	2.0897	2.0168	2.0812
C3	2.4429	1.4227		1.4919	2.6461	3.3168	2.7677	2.7127	1.0793	1.0866
C4	3.0407	2.4249	1.4919		1.1542	3.9832	2.7918	3.4445	2.1061	2.1038
N5	3.8533	3.4547	2.6461	1.1542		4.7656	3.3113	4.2893	3.1663	3.1577
H6	1.0791	2.0262	3.3168	3.9832	4.7656		1.7702	1.7725	4.0378	3.6424
H7	1.0858	2.0928	2.7677	2.7918	3.3113	1.7702		1.7786	3.7379	3.1036
H8	1.0878	2.0897	2.7127	3.4445	4.2893	1.7725	1.7786		3.6370	2.5088
H9	3.3246	2.0168	1.0793	2.1061	3.1663	4.0378	3.7379	3.6370		1.7627
H10	2.6943	2.0812	1.0866	2.1038	3.1577	3.6424	3.1036	2.5088	1.7627

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	116.964	O2	C1	H6	106.017
O2	C1	H7	110.923	O2	C1	H8	110.546
O2	C3	C4	112.583	O2	C3	H9	106.621
O2	C3	H10	111.362	C3	C4	N5	179.533
C4	C3	H9	108.930	C4	C3	H10	108.323
H6	C1	H7	109.704	H6	C1	H8	109.765
H7	C1	H8	109.818	H9	C3	H10	108.939

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.238
2	O	-0.418
3	C	-0.071
4	C	-0.292
5	N	0.146
6	H	0.182
7	H	0.168
8	H	0.139
9	H	0.211
10	H	0.173

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

	x	y	z	Total
	2.631	1.194	1.991	3.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.547	-7.137	1.198
y	-7.137	-28.473	0.939
z	1.198	0.939	-30.385

Traceless
	x	y	z
x	-8.118	-7.137	1.198
y	-7.137	5.494	0.939
z	1.198	0.939	2.625

Polar
3z²-r²	5.249
x²-y²	-9.074
xy	-7.137
xz	1.198
yz	0.939

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

	x	y	z
x	6.580	0.531	0.119
y	0.531	5.313	0.191
z	0.119	0.191	4.292

<r²> (average value of r²) Å²

<r²>	102.029
(<r²>)^1/2	10.101

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/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: HF/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)