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 HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-247.047613
Energy at 298.15K	-247.053228
HF Energy	-247.047613
Nuclear repulsion energy	157.832845

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3041	19.66
2	A'	3006	2884	60.40
3	A'	2996	2875	26.12
4	A'	2401	2304	0.58
5	A'	1531	1470	7.48
6	A'	1508	1447	10.94
7	A'	1491	1430	0.12
8	A'	1430	1372	35.15
9	A'	1244	1194	61.75
10	A'	1188	1140	125.36
11	A'	1025	983	37.49
12	A'	968	929	6.19
13	A'	559	537	1.63
14	A'	384	368	1.86
15	A'	183	176	2.29
16	A"	3059	2935	56.34
17	A"	3024	2902	37.89
18	A"	1503	1443	11.63
19	A"	1281	1230	4.13
20	A"	1194	1146	3.07
21	A"	1038	996	1.86
22	A"	386	370	1.48
23	A"	234	224	4.58
24	A"	90	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17445.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 16741.0 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 HSEh1PBE/6-311G*

A	B	C
1.00100	0.08296	0.07890

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.117	-0.362	0.000
O2	-0.732	-0.609	0.000
C3	0.000	0.580	0.000
C4	1.427	0.275	0.000
N5	2.558	0.066	0.000
H6	-2.610	-1.333	0.000
H7	-2.427	0.197	0.893
H8	-2.427	0.197	-0.893
H9	-0.223	1.195	-0.886
H10	-0.223	1.195	0.886

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4063	2.3175	3.6011	4.6952	1.0888	1.0988	1.0988	2.6075	2.6075
O2	1.4063		1.3964	2.3335	3.3595	2.0122	2.0783	2.0783	2.0732	2.0732
C3	2.3175	1.3964		1.4594	2.6096	3.2360	2.6144	2.6144	1.1014	1.1014
C4	3.6011	2.3335	1.4594		1.1504	4.3454	3.9572	3.9572	2.0866	2.0866
N5	4.6952	3.3595	2.6096	1.1504		5.3542	5.0667	5.0667	3.1297	3.1297
H6	1.0888	2.0122	3.2360	4.3454	5.3542		1.7818	1.7818	3.5882	3.5882
H7	1.0988	2.0783	2.6144	3.9572	5.0667	1.7818		1.7862	3.0033	2.4195
H8	1.0988	2.0783	2.6144	3.9572	5.0667	1.7818	1.7862		2.4195	3.0033
H9	2.6075	2.0732	1.1014	2.0866	3.1297	3.5882	3.0033	2.4195		1.7725
H10	2.6075	2.0732	1.1014	2.0866	3.1297	3.5882	2.4195	3.0033	1.7725

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.552	O2	C1	H6	106.808
O2	C1	H7	111.535	O2	C1	H8	111.535
O2	C3	C4	109.572	O2	C3	H9	111.660
O2	C3	H10	111.660	C3	C4	N5	178.395
C4	C3	H9	108.331	C4	C3	H10	108.331
H6	C1	H7	109.078	H6	C1	H8	109.078
H7	C1	H8	108.744	H9	C3	H10	107.160

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	O	-0.312
3	C	-0.230
4	C	0.123
5	N	-0.260
6	H	0.245
7	H	0.212
8	H	0.212
9	H	0.243
10	H	0.243

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

	x	y	z	Total
	-4.367	1.748	0.000	4.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.064	0.694	0.000
y	0.694	-29.226	0.000
z	0.000	0.000	-29.193

Traceless
	x	y	z
x	-6.855	0.694	0.000
y	0.694	3.403	0.000
z	0.000	0.000	3.452

Polar
3z²-r²	6.904
x²-y²	-6.838
xy	0.694
xz	0.000
yz	0.000

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

	x	y	z
x	8.140	0.006	0.000
y	0.006	4.850	0.000
z	0.000	0.000	4.559

<r²> (average value of r²) Å²

<r²>	141.723
(<r²>)^1/2	11.905

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-247.050141
Energy at 298.15K	-247.055842
HF Energy	-247.050141
Nuclear repulsion energy	160.639437

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3042	20.90
2	A	3130	3003	5.65
3	A	3079	2954	42.50
4	A	3016	2895	47.44
5	A	3012	2891	32.20
6	A	2382	2286	0.19
7	A	1524	1462	11.74
8	A	1506	1445	9.57
9	A	1495	1435	3.77
10	A	1481	1421	5.71
11	A	1403	1346	13.74
12	A	1330	1276	9.33
13	A	1236	1187	55.75
14	A	1194	1146	13.86
15	A	1181	1134	87.10
16	A	1040	998	8.20
17	A	971	932	33.77
18	A	915	879	18.51
19	A	612	588	1.83
20	A	395	379	2.41
21	A	372	357	1.36
22	A	259	248	11.09
23	A	179	172	3.44
24	A	118	114	8.68

Unscaled Zero Point Vibrational Energy (zpe) 17500.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 16793.1 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 HSEh1PBE/6-311G*

A	B	C
0.40638	0.11357	0.09598

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.562	-0.763	0.135
O2	1.074	0.433	-0.434
C3	-0.064	0.921	0.206
C4	-1.241	0.054	0.036
N5	-2.152	-0.637	-0.096
H6	2.466	-1.023	-0.414
H7	0.836	-1.580	0.041
H8	1.809	-0.626	1.196
H9	-0.283	1.898	-0.229
H10	0.102	1.061	1.285

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4111	2.3414	2.9212	3.7232	1.0888	1.0967	1.0984	3.2584	2.6041
O2	1.4111		1.3938	2.3925	3.4159	2.0140	2.0817	2.0775	2.0078	2.0725
C3	2.3414	1.3938		1.4717	2.6230	3.2496	2.6630	2.6223	1.0920	1.1006
C4	2.9212	2.3925	1.4717		1.1514	3.8863	2.6433	3.3331	2.0941	2.0924
N5	3.7232	3.4159	2.6230	1.1514		4.6451	3.1368	4.1666	3.1520	3.1422
H6	1.0888	2.0140	3.2496	3.8863	4.6451		1.7811	1.7831	4.0153	3.5798
H7	1.0967	2.0817	2.6630	2.6433	3.1368	1.7811		1.7868	3.6636	3.0106
H8	1.0984	2.0775	2.6223	3.3331	4.1666	1.7831	1.7868		3.5742	2.4010
H9	3.2584	2.0078	1.0920	2.0941	3.1520	4.0153	3.6636	3.5742		1.7727
H10	2.6041	2.0725	1.1006	2.0924	3.1422	3.5798	3.0106	2.4010	1.7727

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.180	O2	C1	H6	106.634
O2	C1	H7	111.611	O2	C1	H8	111.152
O2	C3	C4	113.191	O2	C3	H9	107.123
O2	C3	H10	111.838	C3	C4	N5	179.160
C4	C3	H9	108.630	C4	C3	H10	107.997
H6	C1	H7	109.171	H6	C1	H8	109.231
H7	C1	H8	108.981	H9	C3	H10	107.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	O	-0.304
3	C	-0.280
4	C	0.127
5	N	-0.265
6	H	0.239
7	H	0.236
8	H	0.209
9	H	0.272
10	H	0.251

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

	x	y	z	Total
	2.536	1.239	1.404	3.153
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.178	-5.554	0.601
y	-5.554	-27.986	0.591
z	0.601	0.591	-29.731

Traceless
	x	y	z
x	-7.319	-5.554	0.601
y	-5.554	4.968	0.591
z	0.601	0.591	2.351

Polar
3z²-r²	4.702
x²-y²	-8.192
xy	-5.554
xz	0.601
yz	0.591

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

	x	y	z
x	6.943	0.448	0.173
y	0.448	5.639	0.229
z	0.173	0.229	4.570

<r²> (average value of r²) Å²

<r²>	122.095
(<r²>)^1/2	11.050

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)