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 TPSSh/STO-3G

	hartrees
Energy at 0K	-244.139841
Energy at 298.15K	-244.145099
HF Energy	-244.139841
Nuclear repulsion energy	152.371637

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 TPSSh/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3449	1.37
2	A'	3235	3235	11.04
3	A'	3218	3218	6.45
4	A'	2366	2366	22.89
5	A'	1674	1674	4.92
6	A'	1635	1635	0.85
7	A'	1581	1581	10.29
8	A'	1439	1439	36.08
9	A'	1251	1251	1.73
10	A'	1174	1174	25.48
11	A'	1006	1006	3.07
12	A'	964	964	4.26
13	A'	535	535	0.40
14	A'	398	398	0.52
15	A'	170	170	1.33
16	A"	3376	3376	11.13
17	A"	3306	3306	3.66
18	A"	1649	1649	4.56
19	A"	1266	1266	1.02
20	A"	1176	1176	2.25
21	A"	1044	1044	0.74
22	A"	364	364	0.50
23	A"	245	245	2.26
24	A"	88	88	0.01

Unscaled Zero Point Vibrational Energy (zpe) 18304.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18304.3 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 TPSSh/STO-3G

A	B	C
0.89441	0.07847	0.07423

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.184	-0.286	0.000
O2	-0.758	-0.674	0.000
C3	0.000	0.601	0.000
C4	1.469	0.269	0.000
N5	2.640	0.009	0.000
H6	-2.756	-1.233	0.000
H7	-2.459	0.304	0.903
H8	-2.459	0.304	-0.903
H9	-0.227	1.222	-0.903
H10	-0.227	1.222	0.903

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4775	2.3570	3.6948	4.8329	1.1068	1.1128	1.1128	2.6302	2.6302
O2	1.4775		1.4833	2.4186	3.4663	2.0750	2.1594	2.1594	2.1664	2.1664
C3	2.3570	1.4833		1.5063	2.7058	3.3108	2.6360	2.6360	1.1196	1.1196
C4	3.6948	2.4186	1.5063		1.1995	4.4845	4.0305	4.0305	2.1455	2.1455
N5	4.8329	3.4663	2.7058	1.1995		5.5376	5.1866	5.1866	3.2420	3.2420
H6	1.1068	2.0750	3.3108	4.4845	5.5376		1.8071	1.8071	3.6387	3.6387
H7	1.1128	2.1594	2.6360	4.0305	5.1866	1.8071		1.8055	3.0141	2.4131
H8	1.1128	2.1594	2.6360	4.0305	5.1866	1.8071	1.8055		2.4131	3.0141
H9	2.6302	2.1664	1.1196	2.1455	3.2420	3.6387	3.0141	2.4131		1.8065
H10	2.6302	2.1664	1.1196	2.1455	3.2420	3.6387	2.4131	3.0141	1.8065

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	105.509	O2	C1	H6	105.930
O2	C1	H7	112.189	O2	C1	H8	112.189
O2	C3	C4	107.993	O2	C3	H9	111.912
O2	C3	H10	111.912	C3	C4	N5	179.768
C4	C3	H9	108.687	C4	C3	H10	108.687
H6	C1	H7	109.004	H6	C1	H8	109.004
H7	C1	H8	108.430	H9	C3	H10	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	O	-0.159
3	C	-0.036
4	C	0.060
5	N	-0.168
6	H	0.087
7	H	0.070
8	H	0.070
9	H	0.095
10	H	0.095

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

	x	y	z	Total
	-3.407	1.599	0.000	3.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.394	0.025	0.000
y	0.025	2.458	0.000
z	0.000	0.000	2.076

<r²> (average value of r²) Å²

<r²>	147.590
(<r²>)^1/2	12.149

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/STO-3G

	hartrees
Energy at 0K	-244.142772
Energy at 298.15K	-244.148092
HF Energy	-244.142772
Nuclear repulsion energy	155.172264

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 TPSSh/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3453	3453	0.82
2	A	3389	3389	7.58
3	A	3379	3379	1.80
4	A	3250	3250	3.92
5	A	3244	3244	7.86
6	A	2345	2345	22.06
7	A	1671	1671	5.79
8	A	1648	1648	4.22
9	A	1602	1602	2.88
10	A	1579	1579	4.51
11	A	1429	1429	23.10
12	A	1351	1351	3.47
13	A	1234	1234	0.70
14	A	1181	1181	33.00
15	A	1174	1174	2.92
16	A	1053	1053	0.98
17	A	956	956	6.64
18	A	894	894	14.84
19	A	587	587	0.72
20	A	411	411	1.49
21	A	349	349	0.38
22	A	250	250	3.87
23	A	171	171	3.10
24	A	117	117	5.22

Unscaled Zero Point Vibrational Energy (zpe) 18358.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18358.2 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 TPSSh/STO-3G

A	B	C
0.37561	0.10656	0.09056

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

Geometric Data calculated at TPSSh/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	-0.810	0.152
O2	1.143	0.455	-0.488
C3	-0.041	0.939	0.243
C4	-1.275	0.073	0.051
N5	-2.231	-0.633	-0.123
H6	2.464	-1.144	-0.402
H7	0.784	-1.596	0.085
H8	1.832	-0.664	1.223
H9	-0.258	1.953	-0.163
H10	0.145	1.030	1.342

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4795	2.3778	2.9780	3.8115	1.1066	1.1119	1.1124	3.3259	2.6118
O2	1.4795		1.4735	2.5069	3.5632	2.0759	2.1597	2.1569	2.0763	2.1621
C3	2.3778	1.4735		1.5205	2.7203	3.3218	2.6713	2.6533	1.1133	1.1184
C4	2.9780	2.5069	1.5205		1.2001	3.9587	2.6511	3.4023	2.1488	2.1456
N5	3.8115	3.5632	2.7203	1.2001		4.7307	3.1714	4.2801	3.2529	3.2493
H6	1.1066	2.0759	3.3218	3.9587	4.7307		1.8070	1.8084	4.1300	3.6259
H7	1.1119	2.1597	2.6713	2.6511	3.1714	1.8070		1.8067	3.7074	2.9811
H8	1.1124	2.1569	2.6533	3.4023	4.2801	1.8084	1.8067		3.6244	2.3936
H9	3.3259	2.0763	1.1133	2.1488	3.2529	4.1300	3.7074	3.6244		1.8113
H10	2.6118	2.1621	1.1184	2.1456	3.2493	3.6259	2.9811	2.3936	1.8113

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.264	O2	C1	H6	105.882
O2	C1	H7	112.120	O2	C1	H8	111.864
O2	C3	C4	113.709	O2	C3	H9	105.931
O2	C3	H10	112.338	C3	C4	N5	178.274
C4	C3	H9	108.353	C4	C3	H10	107.825
H6	C1	H7	109.082	H6	C1	H8	109.174
H7	C1	H8	108.633	H9	C3	H10	108.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.116
2	O	-0.158
3	C	-0.035
4	C	0.044
5	N	-0.175
6	H	0.087
7	H	0.079
8	H	0.071
9	H	0.109
10	H	0.095

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

	x	y	z	Total
	2.080	0.913	1.257	2.597
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.349	0.248	0.105
y	0.248	3.177	0.111
z	0.105	0.111	2.200

<r²> (average value of r²) Å²

<r²>	126.928
(<r²>)^1/2	11.266

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: TPSSh/STO-3G

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: TPSSh/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)