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 HF/6-311G**

	hartrees
Energy at 0K	-245.856321
Energy at 298.15K	-245.862116
HF Energy	-245.856321
Nuclear repulsion energy	158.716651

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2986	29.87
2	A'	3168	2878	35.24
3	A'	3143	2855	47.29
4	A'	2612	2373	2.61
5	A'	1641	1491	3.51
6	A'	1623	1474	7.09
7	A'	1609	1462	0.15
8	A'	1552	1410	67.32
9	A'	1359	1235	101.93
10	A'	1276	1159	147.15
11	A'	1098	998	45.61
12	A'	1008	915	11.01
13	A'	599	544	3.00
14	A'	405	368	2.93
15	A'	200	182	2.94
16	A"	3201	2908	31.43
17	A"	3195	2903	67.94
18	A"	1615	1467	8.14
19	A"	1385	1258	4.71
20	A"	1285	1168	6.35
21	A"	1133	1029	3.87
22	A"	421	382	3.17
23	A"	226	205	5.76
24	A"	88	80	0.11

Unscaled Zero Point Vibrational Energy (zpe) 18563.6 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 16865.0 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 HF/6-311G**

A	B	C
1.01270	0.08343	0.07936

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.116	-0.375	0.000
O2	-0.733	-0.579	0.000
C3	0.000	0.594	0.000
C4	1.436	0.265	0.000
N5	2.543	0.048	0.000
H6	-2.580	-1.350	0.000
H7	-2.434	0.171	0.886
H8	-2.434	0.171	-0.886
H9	-0.206	1.198	-0.881
H10	-0.206	1.198	0.881

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3986	2.3275	3.6094	4.6785	1.0799	1.0884	1.0884	2.6269	2.6269
O2	1.3986		1.3824	2.3267	3.3350	2.0022	2.0597	2.0597	2.0517	2.0517
C3	2.3275	1.3824		1.4731	2.6009	3.2304	2.6246	2.6246	1.0876	1.0876
C4	3.6094	2.3267	1.4731		1.1281	4.3286	3.9713	3.9713	2.0834	2.0834
N5	4.6785	3.3350	2.6009	1.1281		5.3106	5.0569	5.0569	3.1067	3.1067
H6	1.0799	2.0022	3.2304	4.3286	5.3106		1.7666	1.7666	3.5926	3.5926
H7	1.0884	2.0597	2.6246	3.9713	5.0569	1.7666		1.7725	3.0238	2.4537
H8	1.0884	2.0597	2.6246	3.9713	5.0569	1.7666	1.7725		2.4537	3.0238
H9	2.6269	2.0517	1.0876	2.0834	3.1067	3.5926	3.0238	2.4537		1.7617
H10	2.6269	2.0517	1.0876	2.0834	3.1067	3.5926	2.4537	3.0238	1.7617

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.627	O2	C1	H6	107.067
O2	C1	H7	111.217	O2	C1	H8	111.217
O2	C3	C4	109.096	O2	C3	H9	111.770
O2	C3	H10	111.770	C3	C4	N5	178.168
C4	C3	H9	107.949	C4	C3	H10	107.949
H6	C1	H7	109.126	H6	C1	H8	109.126
H7	C1	H8	109.032	H9	C3	H10	108.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.011
2	O	-0.445
3	C	0.216
4	C	0.062
5	N	-0.331
6	H	0.114
7	H	0.080
8	H	0.080
9	H	0.118
10	H	0.118

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

	x	y	z	Total
	-4.740	1.953	0.000	5.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.749	0.769	0.000
y	0.769	-29.280	0.000
z	0.000	0.000	-29.168

Traceless
	x	y	z
x	-7.525	0.769	0.000
y	0.769	3.678	0.000
z	0.000	0.000	3.847

Polar
3z²-r²	7.693
x²-y²	-7.469
xy	0.769
xz	0.000
yz	0.000

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

	x	y	z
x	7.505	-0.017	0.000
y	-0.017	4.585	0.000
z	0.000	0.000	4.332

<r²> (average value of r²) Å²

<r²>	141.163
(<r²>)^1/2	11.881

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-245.858134
Energy at 298.15K	-245.864041
HF Energy	-245.858134
Nuclear repulsion energy	161.223718

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	2986	31.46
2	A	3276	2976	10.48
3	A	3214	2920	51.06
4	A	3184	2893	34.29
5	A	3152	2864	43.73
6	A	2597	2359	1.18
7	A	1630	1480	10.68
8	A	1621	1472	0.34
9	A	1618	1470	9.28
10	A	1603	1456	0.70
11	A	1523	1383	30.56
12	A	1436	1304	15.93
13	A	1352	1228	110.40
14	A	1288	1170	23.41
15	A	1276	1159	85.16
16	A	1134	1030	10.18
17	A	1033	938	39.48
18	A	952	864	35.77
19	A	652	592	1.19
20	A	420	382	1.87
21	A	409	372	3.31
22	A	281	256	15.91
23	A	183	166	3.38
24	A	117	106	9.61

Unscaled Zero Point Vibrational Energy (zpe) 18617.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 16914.2 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 HF/6-311G**

A	B	C
0.42229	0.11150	0.09521

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.609	-0.733	0.133
O2	1.049	0.421	-0.433
C3	-0.072	0.908	0.205
C4	-1.260	0.033	0.033
N5	-2.165	-0.632	-0.087
H6	2.495	-0.965	-0.441
H7	0.922	-1.573	0.082
H8	1.890	-0.561	1.170
H9	-0.304	1.871	-0.227
H10	0.090	1.038	1.272

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4024	2.3504	2.9713	3.7817	1.0799	1.0863	1.0882	3.2511	2.5970
O2	1.4024		1.3788	2.3878	3.3998	2.0027	2.0635	2.0593	1.9937	2.0517
C3	2.3504	1.3788		1.4856	2.6144	3.2421	2.6748	2.6335	1.0805	1.0873
C4	2.9713	2.3878	1.4856		1.1288	3.9136	2.7090	3.4007	2.0883	2.0901
N5	3.7817	3.3998	2.6144	1.1288		4.6845	3.2310	4.2453	3.1219	3.1174
H6	1.0799	2.0027	3.2421	3.9136	4.6845		1.7653	1.7673	3.9899	3.5678
H7	1.0863	2.0635	2.6748	2.7090	3.2310	1.7653		1.7731	3.6681	2.9871
H8	1.0882	2.0593	2.6335	3.4007	4.2453	1.7673	1.7731		3.5599	2.4095
H9	3.2511	1.9937	1.0805	2.0883	3.1219	3.9899	3.6681	3.5599		1.7591
H10	2.5970	2.0517	1.0873	2.0901	3.1174	3.5678	2.9871	2.4095	1.7591

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.361	O2	C1	H6	106.852
O2	C1	H7	111.391	O2	C1	H8	110.921
O2	C3	C4	112.884	O2	C3	H9	107.709
O2	C3	H10	112.064	C3	C4	N5	179.440
C4	C3	H9	107.899	C4	C3	H10	107.648
H6	C1	H7	109.162	H6	C1	H8	109.202
H7	C1	H8	109.252	H9	C3	H10	108.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.014
2	O	-0.442
3	C	0.166
4	C	0.067
5	N	-0.333
6	H	0.108
7	H	0.100
8	H	0.076
9	H	0.144
10	H	0.128

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

	x	y	z	Total
	2.803	1.318	1.579	3.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.808	-5.921	0.768
y	-5.921	-28.143	0.678
z	0.768	0.678	-29.841

Traceless
	x	y	z
x	-7.816	-5.921	0.768
y	-5.921	5.181	0.678
z	0.768	0.678	2.635

Polar
3z²-r²	5.270
x²-y²	-8.665
xy	-5.921
xz	0.768
yz	0.678

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

	x	y	z
x	6.498	0.452	0.158
y	0.452	5.273	0.190
z	0.158	0.190	4.328

<r²> (average value of r²) Å²

<r²>	123.028
(<r²>)^1/2	11.092

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HF/6-311G**

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: HF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)