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/6-31G**

	hartrees
Energy at 0K	-246.996097
Energy at 298.15K	-247.001694
HF Energy	-246.996097
Nuclear repulsion energy	157.454582

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3033	16.03
2	A'	3011	2873	51.68
3	A'	2995	2858	24.19
4	A'	2412	2301	0.60
5	A'	1526	1457	4.73
6	A'	1502	1434	9.19
7	A'	1485	1417	0.73
8	A'	1418	1353	40.57
9	A'	1241	1184	90.18
10	A'	1193	1139	90.73
11	A'	1028	981	33.59
12	A'	967	923	6.60
13	A'	556	530	1.48
14	A'	383	365	2.17
15	A'	182	174	2.35
16	A"	3070	2930	48.42
17	A"	3027	2889	31.93
18	A"	1498	1429	9.06
19	A"	1265	1207	3.64
20	A"	1188	1133	2.53
21	A"	1034	987	1.25
22	A"	384	367	1.83
23	A"	233	223	4.42
24	A"	89	85	0.06

Unscaled Zero Point Vibrational Energy (zpe) 17432.3 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 16635.6 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/6-31G**

A	B	C
0.99562	0.08260	0.07854

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.122	-0.353	0.000
O2	-0.737	-0.606	0.000
C3	0.000	0.582	0.000
C4	1.429	0.268	0.000
N5	2.567	0.053	0.000
H6	-2.621	-1.323	0.000
H7	-2.433	0.209	0.893
H8	-2.433	0.209	-0.893
H9	-0.218	1.201	-0.887
H10	-0.218	1.201	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4078	2.3188	3.6051	4.7064	1.0907	1.1004	1.1004	2.6128	2.6128
O2	1.4078		1.3981	2.3358	3.3690	2.0156	2.0830	2.0830	2.0787	2.0787
C3	2.3188	1.3981		1.4636	2.6211	3.2400	2.6182	2.6182	1.1032	1.1032
C4	3.6051	2.3358	1.4636		1.1577	4.3512	3.9646	3.9646	2.0907	2.0907
N5	4.7064	3.3690	2.6211	1.1577		5.3670	5.0814	5.0814	3.1401	3.1401
H6	1.0907	2.0156	3.2400	4.3512	5.3670		1.7837	1.7837	3.5959	3.5959
H7	1.1004	2.0830	2.6182	3.9646	5.0814	1.7837		1.7861	3.0096	2.4268
H8	1.1004	2.0830	2.6182	3.9646	5.0814	1.7837	1.7861		2.4268	3.0096
H9	2.6128	2.0787	1.1032	2.0907	3.1401	3.5959	3.0096	2.4268		1.7739
H10	2.6128	2.0787	1.1032	2.0907	3.1401	3.5959	2.4268	3.0096	1.7739

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.458	O2	C1	H6	106.869
O2	C1	H7	111.708	O2	C1	H8	111.708
O2	C3	C4	109.399	O2	C3	H9	111.879
O2	C3	H10	111.879	C3	C4	N5	178.288
C4	C3	H9	108.260	C4	C3	H10	108.260
H6	C1	H7	108.991	H6	C1	H8	108.991
H7	C1	H8	108.506	H9	C3	H10	107.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.135
2	O	-0.466
3	C	0.004
4	C	0.337
5	N	-0.466
6	H	0.160
7	H	0.123
8	H	0.123
9	H	0.160
10	H	0.160

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

	x	y	z	Total
	-4.323	1.760	0.000	4.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.524	0.696	0.000
y	0.696	-28.833	0.000
z	0.000	0.000	-28.942

Traceless
	x	y	z
x	-6.636	0.696	0.000
y	0.696	3.400	0.000
z	0.000	0.000	3.237

Polar
3z²-r²	6.474
x²-y²	-6.691
xy	0.696
xz	0.000
yz	0.000

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

	x	y	z
x	7.989	-0.003	0.000
y	-0.003	4.634	0.000
z	0.000	0.000	4.376

<r²> (average value of r²) Å²

<r²>	142.027
(<r²>)^1/2	11.918

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-246.998753
Energy at 298.15K	-247.004439
HF Energy	-246.998753
Nuclear repulsion energy	160.340976

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3034	16.58
2	A	3132	2989	4.52
3	A	3092	2951	35.25
4	A	3022	2884	41.78
5	A	3017	2879	27.27
6	A	2393	2284	0.18
7	A	1519	1449	10.14
8	A	1499	1430	7.77
9	A	1491	1423	2.55
10	A	1475	1407	3.62
11	A	1393	1330	15.21
12	A	1317	1257	9.22
13	A	1233	1177	82.52
14	A	1191	1137	34.12
15	A	1182	1128	38.18
16	A	1035	988	8.50
17	A	975	931	29.02
18	A	917	875	18.37
19	A	609	581	2.10
20	A	394	376	2.45
21	A	370	353	1.50
22	A	257	245	10.50
23	A	178	170	3.89
24	A	120	114	9.03

Unscaled Zero Point Vibrational Energy (zpe) 17495.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 16696.0 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/6-31G**

A	B	C
0.40214	0.11369	0.09583

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.554	-0.770	0.135
O2	1.079	0.433	-0.433
C3	-0.059	0.927	0.206
C4	-1.240	0.060	0.036
N5	-2.154	-0.640	-0.096
H6	2.455	-1.042	-0.417
H7	0.819	-1.580	0.045
H8	1.808	-0.638	1.197
H9	-0.278	1.905	-0.232
H10	0.102	1.069	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4127	2.3426	2.9165	3.7174	1.0906	1.0981	1.0998	3.2635	2.6111
O2	1.4127		1.3956	2.3948	3.4226	2.0171	2.0853	2.0822	2.0126	2.0783
C3	2.3426	1.3956		1.4752	2.6338	3.2534	2.6616	2.6299	1.0940	1.1023
C4	2.9165	2.3948	1.4752		1.1587	3.8820	2.6321	3.3355	2.0977	2.0942
N5	3.7174	3.4226	2.6338	1.1587		4.6372	3.1206	4.1673	3.1643	3.1501
H6	1.0906	2.0171	3.2534	3.8820	4.6372		1.7833	1.7848	4.0238	3.5909
H7	1.0981	2.0853	2.6616	2.6321	3.1206	1.7833		1.7874	3.6645	3.0125
H8	1.0998	2.0822	2.6299	3.3355	4.1673	1.7848	1.7874		3.5866	2.4147
H9	3.2635	2.0126	1.0940	2.0977	3.1643	4.0238	3.6645	3.5866		1.7762
H10	2.6111	2.0783	1.1023	2.0942	3.1501	3.5909	3.0125	2.4147	1.7762

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.062	O2	C1	H6	106.661
O2	C1	H7	111.698	O2	C1	H8	111.330
O2	C3	C4	113.036	O2	C3	H9	107.263
O2	C3	H10	112.079	C3	C4	N5	178.833
C4	C3	H9	108.556	C4	C3	H10	107.804
H6	C1	H7	109.127	H6	C1	H8	109.138
H7	C1	H8	108.823	H9	C3	H10	107.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	O	-0.456
3	C	-0.032
4	C	0.330
5	N	-0.464
6	H	0.156
7	H	0.145
8	H	0.122
9	H	0.191
10	H	0.162

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

	x	y	z	Total
	2.487	1.230	1.394	3.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.759	-5.513	0.573
y	-5.513	-27.582	0.568
z	0.573	0.568	-29.385

Traceless
	x	y	z
x	-7.276	-5.513	0.573
y	-5.513	4.990	0.568
z	0.573	0.568	2.286

Polar
3z²-r²	4.571
x²-y²	-8.177
xy	-5.513
xz	0.573
yz	0.568

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

	x	y	z
x	6.764	0.474	0.186
y	0.474	5.462	0.210
z	0.186	0.210	4.363

<r²> (average value of r²) Å²

<r²>	122.003
(<r²>)^1/2	11.045

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)