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/3-21G*

	hartrees
Energy at 0K	-245.907402
Energy at 298.15K	-245.913026
HF Energy	-245.907402
Nuclear repulsion energy	154.744330

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3041	16.92
2	A'	2997	2894	45.55
3	A'	2988	2885	18.40
4	A'	2327	2247	0.60
5	A'	1579	1525	6.42
6	A'	1558	1505	6.99
7	A'	1501	1450	1.74
8	A'	1409	1361	25.92
9	A'	1183	1142	6.20
10	A'	1069	1032	109.11
11	A'	948	915	3.70
12	A'	910	878	22.79
13	A'	579	559	0.80
14	A'	369	356	1.53
15	A'	180	174	0.68
16	A"	3044	2939	57.84
17	A"	3014	2911	36.92
18	A"	1552	1499	9.60
19	A"	1267	1224	0.35
20	A"	1154	1115	1.35
21	A"	1047	1011	1.39
22	A"	457	442	0.01
23	A"	238	230	5.07
24	A"	89	86	0.69

Unscaled Zero Point Vibrational Energy (zpe) 17303.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 16710.3 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/3-21G*

A	B	C
0.90626	0.08121	0.07672

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.155	-0.419	0.000
O2	-0.704	-0.656	0.000
C3	0.000	0.629	0.000
C4	1.431	0.335	0.000
N5	2.575	0.096	0.000
H6	-2.604	-1.414	0.000
H7	-2.476	0.133	0.896
H8	-2.476	0.133	-0.896
H9	-0.248	1.227	-0.892
H10	-0.248	1.227	0.892

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4699	2.3962	3.6645	4.7576	1.0913	1.1005	1.1005	2.6724	2.6724
O2	1.4699		1.4648	2.3538	3.3638	2.0456	2.1363	2.1363	2.1328	2.1328
C3	2.3962	1.4648		1.4613	2.6295	3.3096	2.6791	2.6791	1.1024	1.1024
C4	3.6645	2.3538	1.4613		1.1682	4.3978	4.0134	4.0134	2.1009	2.1009
N5	4.7576	3.3638	2.6295	1.1682		5.3943	5.1294	5.1294	3.1696	3.1696
H6	1.0913	2.0456	3.3096	4.3978	5.3943		1.7924	1.7924	3.6498	3.6498
H7	1.1005	2.1363	2.6791	4.0134	5.1294	1.7924		1.7922	3.0586	2.4816
H8	1.1005	2.1363	2.6791	4.0134	5.1294	1.7924	1.7922		2.4816	3.0586
H9	2.6724	2.1328	1.1024	2.1009	3.1696	3.6498	3.0586	2.4816		1.7837
H10	2.6724	2.1328	1.1024	2.1009	3.1696	3.6498	2.4816	3.0586	1.7837

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	109.472	O2	C1	H6	105.049
O2	C1	H7	111.618	O2	C1	H8	111.618
O2	C3	C4	107.106	O2	C3	H9	111.582
O2	C3	H10	111.582	C3	C4	N5	179.813
C4	C3	H9	109.267	C4	C3	H10	109.267
H6	C1	H7	109.725	H6	C1	H8	109.725
H7	C1	H8	109.034	H9	C3	H10	108.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	O	-0.457
3	C	-0.171
4	C	0.357
5	N	-0.485
6	H	0.236
7	H	0.196
8	H	0.196
9	H	0.245
10	H	0.245

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

	x	y	z	Total
	-4.250	1.920	0.000	4.663
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	7.739	0.118	0.000
y	0.118	4.302	0.000
z	0.000	0.000	3.910

<r²> (average value of r²) Å²

<r²>	144.854
(<r²>)^1/2	12.036

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-245.912026
Energy at 298.15K	-245.917744
HF Energy	-245.912026
Nuclear repulsion energy	157.833507

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3044	17.89
2	A	3115	3008	3.98
3	A	3064	2959	42.13
4	A	3007	2904	40.35
5	A	3004	2901	23.07
6	A	2304	2225	0.77
7	A	1576	1522	10.28
8	A	1551	1498	10.53
9	A	1529	1476	6.39
10	A	1499	1448	1.01
11	A	1383	1336	5.49
12	A	1313	1268	2.76
13	A	1191	1150	2.00
14	A	1155	1116	1.18
15	A	1076	1039	80.78
16	A	1026	990	15.56
17	A	897	867	25.83
18	A	872	842	14.49
19	A	613	592	1.76
20	A	440	425	0.80
21	A	377	364	3.91
22	A	259	250	10.05
23	A	188	181	4.19
24	A	126	121	9.83

Unscaled Zero Point Vibrational Energy (zpe) 17358.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 16763.3 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/3-21G*

A	B	C
0.37149	0.11365	0.09456

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.546	-0.809	0.148
O2	1.106	0.463	-0.454
C3	-0.087	0.962	0.225
C4	-1.243	0.069	0.045
N5	-2.134	-0.672	-0.114
H6	2.439	-1.095	-0.412
H7	0.776	-1.586	0.047
H8	1.796	-0.681	1.211
H9	-0.298	1.935	-0.228
H10	0.085	1.096	1.305

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4748	2.4106	2.9266	3.6923	1.0913	1.0983	1.1001	3.3279	2.6656
O2	1.4748		1.4601	2.4334	3.4495	2.0512	2.1349	2.1349	2.0465	2.1295
C3	2.4106	1.4601		1.4716	2.6408	3.3191	2.6956	2.6866	1.0941	1.1019
C4	2.9266	2.4334	1.4716		1.1696	3.8887	2.6109	3.3408	2.1093	2.0994
N5	3.6923	3.4495	2.6408	1.1696		4.6019	3.0546	4.1478	3.1905	3.1728
H6	1.0913	2.0512	3.3191	3.8887	4.6019		1.7931	1.7943	4.0875	3.6455
H7	1.0983	2.1349	2.6956	2.6109	3.0546	1.7931		1.7929	3.6913	3.0419
H8	1.1001	2.1349	2.6866	3.3408	4.1478	1.7943	1.7929		3.6470	2.4687
H9	3.3279	2.0465	1.0941	2.1093	3.1905	4.0875	3.6913	3.6470		1.7889
H10	2.6656	2.1295	1.1019	2.0994	3.1728	3.6455	3.0419	2.4687	1.7889

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.440	O2	C1	H6	105.158
O2	C1	H7	111.292	O2	C1	H8	111.183
O2	C3	C4	112.205	O2	C3	H9	105.601
O2	C3	H10	111.680	C3	C4	N5	177.769
C4	C3	H9	109.715	C4	C3	H10	108.476
H6	C1	H7	109.947	H6	C1	H8	109.920
H7	C1	H8	109.277	H9	C3	H10	109.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	O	-0.449
3	C	-0.205
4	C	0.341
5	N	-0.485
6	H	0.234
7	H	0.218
8	H	0.195
9	H	0.280
10	H	0.245

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

	x	y	z	Total
	2.125	1.009	1.575	2.832
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	6.370	0.349	0.165
y	0.349	5.161	0.198
z	0.165	0.198	3.949

<r²> (average value of r²) Å²

<r²>	123.623
(<r²>)^1/2	11.119

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: TPSSh/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)