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/cc-pVDZ

	hartrees
Energy at 0K	-247.285125
Energy at 298.15K	-247.290634
HF Energy	-247.285125
Nuclear repulsion energy	156.451686

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3057	17.58
2	A'	2975	2893	59.83
3	A'	2962	2880	25.48
4	A'	2347	2282	0.37
5	A'	1501	1459	4.38
6	A'	1480	1439	5.56
7	A'	1461	1420	2.26
8	A'	1389	1351	46.21
9	A'	1208	1174	39.86
10	A'	1146	1114	150.22
11	A'	988	960	32.19
12	A'	949	922	7.20
13	A'	542	527	1.15
14	A'	365	355	1.47
15	A'	175	171	1.84
16	A"	3032	2948	55.66
17	A"	2993	2910	41.87
18	A"	1473	1432	6.33
19	A"	1236	1202	3.26
20	A"	1162	1130	4.04
21	A"	1017	989	1.95
22	A"	371	361	0.87
23	A"	223	216	3.79
24	A"	84	81	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17109.5 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 16637.3 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/cc-pVDZ

A	B	C
0.97455	0.08179	0.07771

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.135	-0.359	0.000
O2	-0.737	-0.613	0.000
C3	0.000	0.591	0.000
C4	1.435	0.274	0.000
N5	2.579	0.055	0.000
H6	-2.628	-1.340	0.000
H7	-2.444	0.207	0.900
H8	-2.444	0.207	-0.900
H9	-0.222	1.209	-0.894
H10	-0.222	1.209	0.894

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4209	2.3365	3.6252	4.7318	1.0975	1.1077	1.1077	2.6299	2.6299
O2	1.4209		1.4114	2.3457	3.3823	2.0263	2.0974	2.0974	2.0938	2.0938
C3	2.3365	1.4114		1.4695	2.6339	3.2609	2.6327	2.6327	1.1095	1.1095
C4	3.6252	2.3457	1.4695		1.1647	4.3718	3.9827	3.9827	2.1022	2.1022
N5	4.7318	3.3823	2.6339	1.1647		5.3908	5.1054	5.1054	3.1584	3.1584
H6	1.0975	2.0263	3.2609	4.3718	5.3908		1.7991	1.7991	3.6171	3.6171
H7	1.1077	2.0974	2.6327	3.9827	5.1054	1.7991		1.8002	3.0266	2.4373
H8	1.1077	2.0974	2.6327	3.9827	5.1054	1.7991	1.8002		2.4373	3.0266
H9	2.6299	2.0938	1.1095	2.1022	3.1584	3.6171	3.0266	2.4373		1.7886
H10	2.6299	2.0938	1.1095	2.1022	3.1584	3.6171	2.4373	3.0266	1.7886

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.164	O2	C1	H6	106.436
O2	C1	H7	111.492	O2	C1	H8	111.492
O2	C3	C4	109.009	O2	C3	H9	111.757
O2	C3	H10	111.757	C3	C4	N5	178.361
C4	C3	H9	108.393	C4	C3	H10	108.393
H6	C1	H7	109.339	H6	C1	H8	109.339
H7	C1	H8	108.694	H9	C3	H10	107.419

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.094
2	O	-0.327
3	C	0.197
4	C	-0.065
5	N	-0.147
6	H	0.058
7	H	0.030
8	H	0.030
9	H	0.065
10	H	0.065

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

	x	y	z	Total
	-4.181	1.638	0.000	4.490
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	8.367	0.048	0.000
y	0.048	4.854	0.000
z	0.000	0.000	4.546

<r²> (average value of r²) Å²

<r²>	143.347
(<r²>)^1/2	11.973

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-247.287957
Energy at 298.15K	-247.293548
HF Energy	-247.287957
Nuclear repulsion energy	159.221295

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3063	17.95
2	A	3105	3020	5.67
3	A	3055	2970	40.13
4	A	2987	2904	49.67
5	A	2982	2900	30.94
6	A	2328	2264	0.07
7	A	1495	1453	9.48
8	A	1475	1434	6.24
9	A	1466	1425	1.60
10	A	1452	1412	2.22
11	A	1369	1331	18.23
12	A	1294	1258	8.16
13	A	1201	1168	32.53
14	A	1161	1129	6.45
15	A	1139	1108	121.84
16	A	1017	989	7.44
17	A	938	912	31.76
18	A	896	871	17.45
19	A	591	575	1.71
20	A	374	364	2.10
21	A	356	346	1.20
22	A	245	238	8.65
23	A	171	166	3.00
24	A	115	112	7.75

Unscaled Zero Point Vibrational Energy (zpe) 17178.9 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 16704.8 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 TPSSh/cc-pVDZ

A	B	C
0.39774	0.11185	0.09454

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.573	-0.771	0.139
O2	1.080	0.434	-0.444
C3	-0.063	0.931	0.211
C4	-1.250	0.059	0.040
N5	-2.168	-0.645	-0.099
H6	2.464	-1.047	-0.440
H7	0.828	-1.585	0.077
H8	1.855	-0.616	1.198
H9	-0.282	1.912	-0.234
H10	0.106	1.069	1.298

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4260	2.3621	2.9445	3.7512	1.0974	1.1053	1.1071	3.2831	2.6236
O2	1.4260		1.4084	2.4092	3.4404	2.0267	2.0998	2.0967	2.0210	2.0944
C3	2.3621	1.4084		1.4820	2.6475	3.2745	2.6717	2.6540	1.0995	1.1084
C4	2.9445	2.4092	1.4820		1.1657	3.9049	2.6496	3.3816	2.1082	2.1067
N5	3.7512	3.4404	2.6475	1.1657		4.6622	3.1447	4.2268	3.1805	3.1713
H6	1.0974	2.0267	3.2745	3.9049	4.6622		1.7984	1.8001	4.0421	3.6138
H7	1.1053	2.0998	2.6717	2.6496	3.1447	1.7984		1.8025	3.6816	3.0086
H8	1.1071	2.0967	2.6540	3.3816	4.2268	1.8001	1.8025		3.6061	2.4305
H9	3.2831	2.0210	1.0995	2.1082	3.1805	4.0421	3.6816	3.6061		1.7908
H10	2.6236	2.0944	1.1084	2.1067	3.1713	3.6138	3.0086	2.4305	1.7908

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.888	O2	C1	H6	106.132
O2	C1	H7	111.468	O2	C1	H8	111.108
O2	C3	C4	112.900	O2	C3	H9	106.745
O2	C3	H10	112.096	C3	C4	N5	178.784
C4	C3	H9	108.596	C4	C3	H10	107.965
H6	C1	H7	109.464	H6	C1	H8	109.487
H7	C1	H8	109.125	H9	C3	H10	108.404

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.079
2	O	-0.320
3	C	0.193
4	C	-0.081
5	N	-0.151
6	H	0.056
7	H	0.050
8	H	0.030
9	H	0.082
10	H	0.063

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

	x	y	z	Total
	2.489	1.200	1.311	3.058
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	7.053	0.366	0.189
y	0.366	5.719	0.208
z	0.189	0.208	4.555

<r²> (average value of r²) Å²

<r²>	123.487
(<r²>)^1/2	11.112

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: TPSSh/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)