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/6-31+G**

	hartrees
Energy at 0K	-247.281723
Energy at 298.15K	-247.287215
HF Energy	-247.281723
Nuclear repulsion energy	156.401654

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3044	16.90
2	A'	3001	2888	66.47
3	A'	2988	2876	26.92
4	A'	2346	2258	0.30
5	A'	1526	1469	5.18
6	A'	1507	1451	5.63
7	A'	1484	1428	1.03
8	A'	1406	1354	38.89
9	A'	1217	1171	30.71
10	A'	1138	1095	158.90
11	A'	977	940	34.50
12	A'	945	909	8.27
13	A'	537	517	1.17
14	A'	364	350	1.51
15	A'	176	169	2.00
16	A"	3058	2944	50.64
17	A"	3022	2908	32.48
18	A"	1507	1451	7.96
19	A"	1254	1207	3.19
20	A"	1175	1131	4.11
21	A"	1025	987	2.36
22	A"	366	352	0.90
23	A"	220	212	4.90
24	A"	86	83	0.13

Unscaled Zero Point Vibrational Energy (zpe) 17243.0 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 16596.3 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/6-31+G**

A	B	C
0.98013	0.08149	0.07746

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.140	-0.373	0.000
O2	-0.735	-0.616	0.000
C3	0.000	0.593	0.000
C4	1.436	0.281	0.000
N5	2.581	0.073	0.000
H6	-2.617	-1.354	0.000
H7	-2.446	0.184	0.897
H8	-2.446	0.184	-0.897
H9	-0.225	1.200	-0.891
H10	-0.225	1.200	0.891

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4261	2.3485	3.6359	4.7426	1.0900	1.0992	1.0992	2.6339	2.6339
O2	1.4261		1.4152	2.3493	3.3871	2.0210	2.0911	2.0911	2.0863	2.0863
C3	2.3485	1.4152		1.4696	2.6331	3.2615	2.6375	2.6375	1.1015	1.1015
C4	3.6359	2.3493	1.4696		1.1639	4.3701	3.9859	3.9859	2.0974	2.0974
N5	4.7426	3.3871	2.6331	1.1639		5.3900	5.1081	5.1081	3.1530	3.1530
H6	1.0900	2.0210	3.2615	4.3701	5.3900		1.7882	1.7882	3.6103	3.6103
H7	1.0992	2.0911	2.6375	3.9859	5.1081	1.7882		1.7935	3.0269	2.4425
H8	1.0992	2.0911	2.6375	3.9859	5.1081	1.7882	1.7935		2.4425	3.0269
H9	2.6339	2.0863	1.1015	2.0974	3.1530	3.6103	3.0269	2.4425		1.7823
H10	2.6339	2.0863	1.1015	2.0974	3.1530	3.6103	2.4425	3.0269	1.7823

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.497	O2	C1	H6	106.108
O2	C1	H7	111.136	O2	C1	H8	111.136
O2	C3	C4	109.039	O2	C3	H9	111.379
O2	C3	H10	111.379	C3	C4	N5	178.058
C4	C3	H9	108.477	C4	C3	H10	108.477
H6	C1	H7	109.536	H6	C1	H8	109.536
H7	C1	H8	109.329	H9	C3	H10	108.003

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.208
2	O	-0.287
3	C	0.003
4	C	0.129
5	N	-0.443
6	H	0.172
7	H	0.141
8	H	0.141
9	H	0.177
10	H	0.177

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

	x	y	z	Total
	-4.553	1.894	0.000	4.931
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	9.047	-0.020	0.000
y	-0.020	5.416	0.000
z	0.000	0.000	5.057

<r²> (average value of r²) Å²

<r²>	144.117
(<r²>)^1/2	12.005

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-247.284278
Energy at 298.15K	-247.289853
HF Energy	-247.284278
Nuclear repulsion energy	159.202104

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3047	17.59
2	A	3123	3006	4.15
3	A	3077	2962	37.57
4	A	3010	2897	51.21
5	A	3006	2893	30.32
6	A	2326	2238	0.07
7	A	1523	1466	9.50
8	A	1508	1452	7.44
9	A	1490	1435	2.86
10	A	1481	1425	1.37
11	A	1383	1332	16.48
12	A	1306	1257	6.00
13	A	1210	1165	26.99
14	A	1175	1131	5.39
15	A	1137	1095	128.60
16	A	1024	986	7.86
17	A	928	893	37.69
18	A	890	856	18.82
19	A	588	566	1.67
20	A	375	361	2.37
21	A	351	338	1.29
22	A	245	236	11.29
23	A	171	165	3.32
24	A	114	109	9.49

Unscaled Zero Point Vibrational Energy (zpe) 17304.0 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 16655.1 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/6-31+G**

A	B	C
0.39678	0.11182	0.09427

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.575	-0.777	0.137
O2	1.085	0.439	-0.435
C3	-0.068	0.935	0.209
C4	-1.249	0.056	0.036
N5	-2.169	-0.646	-0.097
H6	2.483	-1.022	-0.414
H7	0.845	-1.589	0.026
H8	1.813	-0.640	1.201
H9	-0.285	1.907	-0.242
H10	0.098	1.076	1.289

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4301	2.3741	2.9456	3.7536	1.0899	1.0972	1.0988	3.2871	2.6344
O2	1.4301		1.4108	2.4116	3.4471	2.0216	2.0935	2.0900	2.0171	2.0854
C3	2.3741	1.4108		1.4827	2.6477	3.2747	2.6909	2.6463	1.0927	1.1010
C4	2.9456	2.4116	1.4827		1.1650	3.9100	2.6630	3.3492	2.1053	2.1033
N5	3.7536	3.4471	2.6477	1.1650		4.6779	3.1611	4.1886	3.1762	3.1663
H6	1.0899	2.0216	3.2747	3.9100	4.6779		1.7879	1.7893	4.0330	3.6033
H7	1.0972	2.0935	2.6909	2.6630	3.1611	1.7879		1.7942	3.6838	3.0422
H8	1.0988	2.0900	2.6463	3.3492	4.1886	1.7893	1.7942		3.6011	2.4275
H9	3.2871	2.0171	1.0927	2.1053	3.1762	4.0330	3.6838	3.6011		1.7830
H10	2.6344	2.0854	1.1010	2.1033	3.1663	3.6033	3.0422	2.4275	1.7830

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.367	O2	C1	H6	105.894
O2	C1	H7	111.177	O2	C1	H8	110.787
O2	C3	C4	112.885	O2	C3	H9	106.666
O2	C3	H10	111.653	C3	C4	N5	179.344
C4	C3	H9	108.718	C4	C3	H10	108.078
H6	C1	H7	109.670	H6	C1	H8	109.672
H7	C1	H8	109.574	H9	C3	H10	108.735

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.284
2	O	-0.283
3	C	-0.069
4	C	0.229
5	N	-0.446
6	H	0.169
7	H	0.164
8	H	0.139
9	H	0.201
10	H	0.178

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

	x	y	z	Total
	2.592	1.224	1.522	3.246
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	7.807	0.607	0.172
y	0.607	6.247	0.202
z	0.172	0.202	5.162

<r²> (average value of r²) Å²

<r²>	124.121
(<r²>)^1/2	11.141

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: TPSSh/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)