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/cc-pVTZ

	hartrees
Energy at 0K	-245.884981
Energy at 298.15K	-245.890767
HF Energy	-245.884981
Nuclear repulsion energy	158.855502

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2978	27.85
2	A'	3158	2874	35.50
3	A'	3136	2854	46.32
4	A'	2603	2369	3.29
5	A'	1639	1492	3.99
6	A'	1622	1476	6.18
7	A'	1610	1465	0.07
8	A'	1547	1408	62.34
9	A'	1358	1236	99.31
10	A'	1273	1159	152.64
11	A'	1096	997	41.46
12	A'	1001	911	10.56
13	A'	596	542	3.27
14	A'	405	369	3.14
15	A'	199	181	3.33
16	A"	3189	2902	16.66
17	A"	3185	2899	70.29
18	A"	1617	1471	7.35
19	A"	1383	1258	4.62
20	A"	1287	1171	5.81
21	A"	1133	1031	2.85
22	A"	415	378	3.69
23	A"	223	203	4.91
24	A"	89	81	0.02

Unscaled Zero Point Vibrational Energy (zpe) 18516.4 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 16851.8 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/cc-pVTZ

A	B	C
1.01965	0.08344	0.07940

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.115	-0.375	0.000
O2	-0.734	-0.579	0.000
C3	0.000	0.591	0.000
C4	1.436	0.264	0.000
N5	2.543	0.052	0.000
H6	-2.582	-1.347	0.000
H7	-2.433	0.171	0.884
H8	-2.433	0.171	-0.884
H9	-0.205	1.195	-0.879
H10	-0.205	1.195	0.879

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3968	2.3252	3.6087	4.6775	1.0783	1.0865	1.0865	2.6240	2.6240
O2	1.3968		1.3805	2.3278	3.3364	2.0013	2.0572	2.0572	2.0490	2.0490
C3	2.3252	1.3805		1.4732	2.5990	3.2279	2.6222	2.6222	1.0862	1.0862
C4	3.6087	2.3278	1.4732		1.1261	4.3288	3.9701	3.9701	2.0820	2.0820
N5	4.6775	3.3364	2.5990	1.1261		5.3119	5.0548	5.0548	3.1029	3.1029
H6	1.0783	2.0013	3.2279	4.3288	5.3119		1.7632	1.7632	3.5892	3.5892
H7	1.0865	2.0572	2.6222	3.9701	5.0548	1.7632		1.7681	3.0197	2.4518
H8	1.0865	2.0572	2.6222	3.9701	5.0548	1.7632	1.7681		2.4518	3.0197
H9	2.6240	2.0490	1.0862	2.0820	3.1029	3.5892	3.0197	2.4518		1.7577
H10	2.6240	2.0490	1.0862	2.0820	3.1029	3.5892	2.4518	3.0197	1.7577

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.690	O2	C1	H6	107.213
O2	C1	H7	111.257	O2	C1	H8	111.257
O2	C3	C4	109.268	O2	C3	H9	111.785
O2	C3	H10	111.785	C3	C4	N5	177.979
C4	C3	H9	107.917	C4	C3	H10	107.917
H6	C1	H7	109.072	H6	C1	H8	109.072
H7	C1	H8	108.914	H9	C3	H10	108.020

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.067
2	O	-0.320
3	C	0.095
4	C	-0.078
5	N	-0.071
6	H	0.124
7	H	0.066
8	H	0.066
9	H	0.092
10	H	0.092

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

	x	y	z	Total
	-4.740	1.841	0.000	5.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.016	0.711	0.000
y	0.711	-29.268	0.000
z	0.000	0.000	-29.188

Traceless
	x	y	z
x	-7.788	0.711	0.000
y	0.711	3.834	0.000
z	0.000	0.000	3.954

Polar
3z²-r²	7.907
x²-y²	-7.748
xy	0.711
xz	0.000
yz	0.000

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

	x	y	z
x	7.983	0.031	0.000
y	0.031	5.049	0.000
z	0.000	0.000	4.778

<r²> (average value of r²) Å²

<r²>	141.140
(<r²>)^1/2	11.880

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-245.886586
Energy at 298.15K	-245.892485
HF Energy	-245.886586
Nuclear repulsion energy	161.385442

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	2978	29.13
2	A	3259	2966	9.40
3	A	3205	2916	43.98
4	A	3173	2888	31.80
5	A	3145	2862	43.70
6	A	2588	2355	1.62
7	A	1629	1483	10.09
8	A	1622	1476	0.21
9	A	1619	1474	8.60
10	A	1604	1460	0.68
11	A	1524	1387	28.13
12	A	1435	1306	15.17
13	A	1352	1230	108.44
14	A	1290	1174	16.48
15	A	1275	1160	95.03
16	A	1135	1033	9.24
17	A	1031	939	36.43
18	A	947	861	33.34
19	A	649	591	1.11
20	A	419	381	2.46
21	A	407	371	3.46
22	A	279	254	15.10
23	A	181	165	3.26
24	A	115	105	9.08

Unscaled Zero Point Vibrational Energy (zpe) 18577.1 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 16907.0 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/cc-pVTZ

A	B	C
0.42345	0.11164	0.09530

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.609	-0.733	0.131
O2	1.050	0.422	-0.430
C3	-0.072	0.907	0.203
C4	-1.259	0.031	0.031
N5	-2.164	-0.631	-0.086
H6	2.495	-0.963	-0.438
H7	0.923	-1.571	0.076
H8	1.885	-0.566	1.169
H9	-0.307	1.869	-0.227
H10	0.085	1.039	1.270

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4004	2.3493	2.9689	3.7798	1.0785	1.0844	1.0863	3.2504	2.5992
O2	1.4004		1.3766	2.3867	3.3991	2.0018	2.0609	2.0565	1.9935	2.0492
C3	2.3493	1.3766		1.4854	2.6122	3.2402	2.6741	2.6330	1.0794	1.0857
C4	2.9689	2.3867	1.4854		1.1269	3.9113	2.7075	3.3961	2.0861	2.0872
N5	3.7798	3.3991	2.6122	1.1269		4.6836	3.2312	4.2391	3.1169	3.1118
H6	1.0785	2.0018	3.2402	3.9113	4.6836		1.7621	1.7639	3.9891	3.5682
H7	1.0844	2.0609	2.6741	2.7075	3.2312	1.7621		1.7686	3.6661	2.9902
H8	1.0863	2.0565	2.6330	3.3961	4.2391	1.7639	1.7686		3.5611	2.4139
H9	3.2504	1.9935	1.0794	2.0861	3.1169	3.9891	3.6661	3.5611		1.7556
H10	2.5992	2.0492	1.0857	2.0872	3.1118	3.5682	2.9902	2.4139	1.7556

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.555	O2	C1	H6	107.001
O2	C1	H7	111.441	O2	C1	H8	110.960
O2	C3	C4	112.951	O2	C3	H9	107.913
O2	C3	H10	112.120	C3	C4	N5	179.271
C4	C3	H9	107.801	C4	C3	H10	107.525
H6	C1	H7	109.116	H6	C1	H8	109.137
H7	C1	H8	109.127	H9	C3	H10	108.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	O	-0.328
3	C	0.070
4	C	-0.117
5	N	-0.068
6	H	0.117
7	H	0.082
8	H	0.064
9	H	0.141
10	H	0.104

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

	x	y	z	Total
	2.880	1.380	1.486	3.522
CHELPG
AIM
ESP	4.765	1.883	0.000	5.124

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.864	-5.744	0.682
y	-5.744	-28.202	0.653
z	0.682	0.653	-29.815

Traceless
	x	y	z
x	-7.856	-5.744	0.682
y	-5.744	5.138	0.653
z	0.682	0.653	2.718

Polar
3z²-r²	5.436
x²-y²	-8.662
xy	-5.744
xz	0.682
yz	0.653

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

	x	y	z
x	6.964	0.371	0.146
y	0.371	5.712	0.155
z	0.146	0.155	4.787

<r²> (average value of r²) Å²

<r²>	122.917
(<r²>)^1/2	11.087

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)