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/6-31G**

	hartrees
Energy at 0K	-247.271740
Energy at 298.15K	-247.277266
HF Energy	-247.271740
Nuclear repulsion energy	156.575498

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3026	20.74
2	A'	2994	2870	59.10
3	A'	2977	2854	26.76
4	A'	2356	2258	0.26
5	A'	1538	1475	3.27
6	A'	1517	1454	6.08
7	A'	1492	1430	2.92
8	A'	1412	1354	42.88
9	A'	1222	1171	32.05
10	A'	1148	1101	151.27
11	A'	988	947	32.37
12	A'	948	908	6.95
13	A'	542	520	1.36
14	A'	368	353	1.91
15	A'	177	170	2.17
16	A"	3047	2922	58.28
17	A"	3006	2882	41.02
18	A"	1513	1451	6.24
19	A"	1256	1204	3.06
20	A"	1182	1133	3.32
21	A"	1033	990	1.70
22	A"	375	360	1.47
23	A"	228	219	4.27
24	A"	86	83	0.08

Unscaled Zero Point Vibrational Energy (zpe) 17281.0 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 16567.3 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/6-31G**

A	B	C
0.97845	0.08180	0.07772

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.136	-0.361	0.000
O2	-0.736	-0.614	0.000
C3	0.000	0.591	0.000
C4	1.435	0.275	0.000
N5	2.578	0.058	0.000
H6	-2.624	-1.336	0.000
H7	-2.443	0.201	0.894
H8	-2.443	0.201	-0.894
H9	-0.222	1.205	-0.889
H10	-0.222	1.205	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4223	2.3384	3.6269	4.7325	1.0903	1.1001	1.1001	2.6271	2.6271
O2	1.4223		1.4125	2.3461	3.3817	2.0212	2.0926	2.0926	2.0885	2.0885
C3	2.3384	1.4125		1.4696	2.6330	3.2557	2.6311	2.6311	1.1026	1.1026
C4	3.6269	2.3461	1.4696		1.1637	4.3670	3.9810	3.9810	2.0981	2.0981
N5	4.7325	3.3817	2.6330	1.1637		5.3857	5.1027	5.1027	3.1544	3.1544
H6	1.0903	2.0212	3.2557	4.3670	5.3857		1.7870	1.7870	3.6072	3.6072
H7	1.1001	2.0926	2.6311	3.9810	5.1027	1.7870		1.7889	3.0201	2.4373
H8	1.1001	2.0926	2.6311	3.9810	5.1027	1.7870	1.7889		2.4373	3.0201
H9	2.6271	2.0885	1.1026	2.0981	3.1544	3.6072	3.0201	2.4373		1.7777
H10	2.6271	2.0885	1.1026	2.0981	3.1544	3.6072	2.4373	3.0201	1.7777

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.151	O2	C1	H6	106.359
O2	C1	H7	111.478	O2	C1	H8	111.478
O2	C3	C4	108.968	O2	C3	H9	111.693
O2	C3	H10	111.693	C3	C4	N5	178.324
C4	C3	H9	108.470	C4	C3	H10	108.470
H6	C1	H7	109.337	H6	C1	H8	109.337
H7	C1	H8	108.799	H9	C3	H10	107.445

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.114
2	O	-0.472
3	C	0.018
4	C	0.354
5	N	-0.482
6	H	0.153
7	H	0.117
8	H	0.117
9	H	0.154
10	H	0.154

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

	x	y	z	Total
	-4.308	1.754	0.000	4.652
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	8.207	0.014	0.000
y	0.014	4.700	0.000
z	0.000	0.000	4.410

<r²> (average value of r²) Å²

<r²>	143.236
(<r²>)^1/2	11.968

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-247.274558
Energy at 298.15K	-247.280164
HF Energy	-247.274558
Nuclear repulsion energy	159.449045

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3031	21.52
2	A	3116	2987	6.72
3	A	3070	2944	42.08
4	A	3005	2881	49.74
5	A	2999	2875	30.91
6	A	2336	2240	0.03
7	A	1532	1469	8.46
8	A	1514	1451	5.91
9	A	1499	1437	2.27
10	A	1487	1426	0.97
11	A	1389	1331	16.35
12	A	1311	1256	5.99
13	A	1214	1164	25.28
14	A	1182	1133	5.92
15	A	1144	1097	125.01
16	A	1030	987	7.21
17	A	937	899	31.74
18	A	895	858	19.91
19	A	593	568	1.89
20	A	380	364	1.91
21	A	358	343	1.61
22	A	249	238	9.94
23	A	174	167	3.73
24	A	117	112	8.89

Unscaled Zero Point Vibrational Energy (zpe) 17344.8 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 16628.4 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/6-31G**

A	B	C
0.39464	0.11283	0.09495

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.562	-0.779	0.139
O2	1.083	0.436	-0.439
C3	-0.063	0.938	0.210
C4	-1.247	0.064	0.039
N5	-2.158	-0.649	-0.099
H6	2.458	-1.047	-0.421
H7	0.821	-1.584	0.051
H8	1.819	-0.638	1.198
H9	-0.277	1.912	-0.236
H10	0.104	1.078	1.290

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4272	2.3642	2.9343	3.7298	1.0902	1.0976	1.0995	3.2804	2.6259
O2	1.4272		1.4096	2.4078	3.4349	2.0219	2.0943	2.0917	2.0177	2.0881
C3	2.3642	1.4096		1.4819	2.6463	3.2697	2.6764	2.6456	1.0931	1.1015
C4	2.9343	2.4078	1.4819		1.1647	3.8956	2.6442	3.3523	2.1057	2.1023
N5	3.7298	3.4349	2.6463	1.1647		4.6448	3.1260	4.1831	3.1808	3.1666
H6	1.0902	2.0219	3.2697	3.8956	4.6448		1.7866	1.7882	4.0335	3.6028
H7	1.0976	2.0943	2.6764	2.6442	3.1260	1.7866		1.7905	3.6754	3.0217
H8	1.0995	2.0917	2.6456	3.3523	4.1831	1.7882	1.7905		3.5990	2.4272
H9	3.2804	2.0177	1.0931	2.1057	3.1808	4.0335	3.6754	3.5990		1.7806
H10	2.6259	2.0881	1.1015	2.1023	3.1666	3.6028	3.0217	2.4272	1.7806

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.897	O2	C1	H6	106.088
O2	C1	H7	111.428	O2	C1	H8	111.095
O2	C3	C4	112.737	O2	C3	H9	106.775
O2	C3	H10	111.936	C3	C4	N5	178.389
C4	C3	H9	108.785	C4	C3	H10	108.032
H6	C1	H7	109.501	H6	C1	H8	109.499
H7	C1	H8	109.172	H9	C3	H10	108.457

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.130
2	O	-0.461
3	C	-0.018
4	C	0.345
5	N	-0.480
6	H	0.150
7	H	0.140
8	H	0.116
9	H	0.183
10	H	0.156

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

	x	y	z	Total
	2.479	1.221	1.403	3.099
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	6.918	0.479	0.186
y	0.479	5.560	0.211
z	0.186	0.211	4.410

<r²> (average value of r²) Å²

<r²>	122.945
(<r²>)^1/2	11.088

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)