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/cc-pVDZ

	hartrees
Energy at 0K	-247.005245
Energy at 298.15K	-247.010824
HF Energy	-247.005245
Nuclear repulsion energy	157.347038

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3052	13.29
2	A'	2999	2885	52.18
3	A'	2987	2873	23.59
4	A'	2403	2311	0.86
5	A'	1489	1432	5.99
6	A'	1464	1409	8.94
7	A'	1452	1397	0.62
8	A'	1395	1342	45.15
9	A'	1231	1184	119.15
10	A'	1187	1142	67.84
11	A'	1028	989	33.97
12	A'	967	930	6.26
13	A'	556	534	1.25
14	A'	379	365	1.73
15	A'	180	174	2.00
16	A"	3062	2945	46.62
17	A"	3022	2907	33.22
18	A"	1456	1401	9.24
19	A"	1245	1197	3.99
20	A"	1167	1123	3.09
21	A"	1017	979	1.43
22	A"	381	367	1.13
23	A"	226	218	3.95
24	A"	87	84	0.03

Unscaled Zero Point Vibrational Energy (zpe) 17276.2 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 16618.0 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/cc-pVDZ

A	B	C
0.99312	0.08257	0.07852

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.121	-0.351	0.000
O2	-0.738	-0.606	0.000
C3	0.000	0.580	0.000
C4	1.429	0.266	0.000
N5	2.568	0.051	0.000
H6	-2.626	-1.325	0.000
H7	-2.433	0.216	0.898
H8	-2.433	0.216	-0.898
H9	-0.217	1.204	-0.892
H10	-0.217	1.204	0.892

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4062	2.3164	3.6036	4.7061	1.0971	1.1072	1.1072	2.6150	2.6150
O2	1.4062		1.3968	2.3361	3.3705	2.0206	2.0872	2.0872	2.0833	2.0833
C3	2.3164	1.3968		1.4635	2.6221	3.2445	2.6191	2.6191	1.1094	1.1094
C4	3.6036	2.3361	1.4635		1.1589	4.3565	3.9660	3.9660	2.0939	2.0939
N5	4.7061	3.3705	2.6221	1.1589		5.3732	5.0841	5.0841	3.1433	3.1433
H6	1.0971	2.0206	3.2445	4.3565	5.3732		1.7943	1.7943	3.6047	3.6047
H7	1.1072	2.0872	2.6191	3.9660	5.0841	1.7943		1.7958	3.0150	2.4264
H8	1.1072	2.0872	2.6191	3.9660	5.0841	1.7943	1.7958		2.4264	3.0150
H9	2.6150	2.0833	1.1094	2.0939	3.1433	3.6047	3.0150	2.4264		1.7835
H10	2.6150	2.0833	1.1094	2.0939	3.1433	3.6047	2.4264	3.0150	1.7835

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.466	O2	C1	H6	106.992
O2	C1	H7	111.733	O2	C1	H8	111.733
O2	C3	C4	109.495	O2	C3	H9	111.948
O2	C3	H10	111.948	C3	C4	N5	178.322
C4	C3	H9	108.153	C4	C3	H10	108.153
H6	C1	H7	108.970	H6	C1	H8	108.970
H7	C1	H8	108.376	H9	C3	H10	106.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.064
2	O	-0.310
3	C	0.172
4	C	-0.085
5	N	-0.126
6	H	0.066
7	H	0.037
8	H	0.037
9	H	0.073
10	H	0.073

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

	x	y	z	Total
	-4.204	1.648	0.000	4.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.490	0.665	0.000
y	0.665	-28.942	0.000
z	0.000	0.000	-29.070

Traceless
	x	y	z
x	-6.484	0.665	0.000
y	0.665	3.338	0.000
z	0.000	0.000	3.145

Polar
3z²-r²	6.290
x²-y²	-6.548
xy	0.665
xz	0.000
yz	0.000

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

	x	y	z
x	8.152	0.028	0.000
y	0.028	4.791	0.000
z	0.000	0.000	4.522

<r²> (average value of r²) Å²

<r²>	142.156
(<r²>)^1/2	11.923

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-247.007952
Energy at 298.15K	-247.013624
HF Energy	-247.007952
Nuclear repulsion energy	160.147750

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3054	13.51
2	A	3128	3009	3.69
3	A	3083	2966	33.59
4	A	3010	2895	39.96
5	A	3007	2892	29.72
6	A	2385	2294	0.33
7	A	1480	1424	10.92
8	A	1459	1404	1.85
9	A	1456	1401	9.13
10	A	1437	1382	5.10
11	A	1374	1321	17.31
12	A	1301	1252	13.12
13	A	1225	1178	102.81
14	A	1178	1134	49.62
15	A	1166	1121	4.57
16	A	1023	984	11.78
17	A	974	937	26.27
18	A	918	883	16.05
19	A	608	584	1.86
20	A	389	374	2.63
21	A	368	354	1.09
22	A	253	244	9.29
23	A	175	168	3.12
24	A	119	114	7.87

Unscaled Zero Point Vibrational Energy (zpe) 17344.8 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 16684.0 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/cc-pVDZ

A	B	C
0.40528	0.11279	0.09546

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.564	-0.764	0.135
O2	1.077	0.432	-0.436
C3	-0.059	0.921	0.207
C4	-1.242	0.056	0.036
N5	-2.163	-0.636	-0.096
H6	2.461	-1.043	-0.433
H7	0.824	-1.581	0.065
H8	1.838	-0.620	1.197
H9	-0.283	1.905	-0.230
H10	0.103	1.060	1.295

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4111	2.3399	2.9248	3.7367	1.0971	1.1051	1.1067	3.2656	2.6092
O2	1.4111		1.3940	2.3963	3.4288	2.0218	2.0900	2.0865	2.0157	2.0837
C3	2.3399	1.3940		1.4752	2.6350	3.2575	2.6568	2.6367	1.0997	1.1086
C4	2.9248	2.3963	1.4752		1.1598	3.8905	2.6361	3.3600	2.0993	2.0975
N5	3.7367	3.4288	2.6350	1.1598		4.6542	3.1376	4.2050	3.1632	3.1534
H6	1.0971	2.0218	3.2575	3.8905	4.6542		1.7938	1.7953	4.0320	3.6010
H7	1.1051	2.0900	2.6568	2.6361	3.1376	1.7938		1.7978	3.6695	3.0014
H8	1.1067	2.0865	2.6367	3.3600	4.2050	1.7953	1.7978		3.5931	2.4175
H9	3.2656	2.0157	1.0997	2.0993	3.1632	4.0320	3.6695	3.5931		1.7851
H10	2.6092	2.0837	1.1086	2.0975	3.1534	3.6010	3.0014	2.4175	1.7851

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.049	O2	C1	H6	106.754
O2	C1	H7	111.745	O2	C1	H8	111.356
O2	C3	C4	113.240	O2	C3	H9	107.272
O2	C3	H10	112.235	C3	C4	N5	179.265
C4	C3	H9	108.346	C4	C3	H10	107.694
H6	C1	H7	109.077	H6	C1	H8	109.102
H7	C1	H8	108.744	H9	C3	H10	107.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.048
2	O	-0.304
3	C	0.165
4	C	-0.098
5	N	-0.130
6	H	0.064
7	H	0.057
8	H	0.036
9	H	0.092
10	H	0.070

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

	x	y	z	Total
	2.498	1.210	1.302	3.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.660	-5.212	0.523
y	-5.212	-27.741	0.534
z	0.523	0.534	-29.487

Traceless
	x	y	z
x	-7.046	-5.212	0.523
y	-5.212	4.832	0.534
z	0.523	0.534	2.213

Polar
3z²-r²	4.427
x²-y²	-7.918
xy	-5.212
xz	0.523
yz	0.534

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

	x	y	z
x	6.902	0.367	0.189
y	0.367	5.624	0.209
z	0.189	0.209	4.514

<r²> (average value of r²) Å²

<r²>	122.497
(<r²>)^1/2	11.068

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)