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 B3PW91/TZVP

	hartrees
Energy at 0K	-247.246045
Energy at 298.15K	-247.251601
HF Energy	-247.246045
Nuclear repulsion energy	157.481898

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3037	14.40
2	A'	2992	2885	55.88
3	A'	2978	2872	24.50
4	A'	2387	2302	0.55
5	A'	1511	1457	6.16
6	A'	1488	1434	9.11
7	A'	1474	1421	0.91
8	A'	1413	1362	32.27
9	A'	1223	1179	43.07
10	A'	1162	1121	139.33
11	A'	1000	965	35.44
12	A'	955	921	6.99
13	A'	550	530	1.53
14	A'	374	361	1.58
15	A'	180	174	2.27
16	A"	3046	2938	46.64
17	A"	3006	2899	26.05
18	A"	1482	1429	10.07
19	A"	1260	1215	2.88
20	A"	1177	1135	2.52
21	A"	1024	987	1.67
22	A"	372	359	1.26
23	A"	226	218	4.72
24	A"	86	83	0.07

Unscaled Zero Point Vibrational Energy (zpe) 17256.6 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 16640.6 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 B3PW91/TZVP

A	B	C
1.00185	0.08245	0.07844

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.124	-0.378	0.000
O2	-0.731	-0.616	0.000
C3	0.000	0.580	0.000
C4	1.430	0.284	0.000
N5	2.563	0.088	0.000
H6	-2.609	-1.352	0.000
H7	-2.438	0.178	0.893
H8	-2.438	0.178	-0.893
H9	-0.221	1.194	-0.887
H10	-0.221	1.194	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4125	2.3297	3.6143	4.7097	1.0887	1.0981	1.0981	2.6220	2.6220
O2	1.4125		1.4020	2.3409	3.3687	2.0173	2.0834	2.0834	2.0787	2.0787
C3	2.3297	1.4020		1.4599	2.6099	3.2471	2.6272	2.6272	1.1010	1.1010
C4	3.6143	2.3409	1.4599		1.1503	4.3579	3.9706	3.9706	2.0832	2.0832
N5	4.7097	3.3687	2.6099	1.1503		5.3692	5.0808	5.0808	3.1246	3.1246
H6	1.0887	2.0173	3.2471	4.3579	5.3692		1.7802	1.7802	3.6014	3.6014
H7	1.0981	2.0834	2.6272	3.9706	5.0808	1.7802		1.7864	3.0187	2.4378
H8	1.0981	2.0834	2.6272	3.9706	5.0808	1.7802	1.7864		2.4378	3.0187
H9	2.6220	2.0787	1.1010	2.0832	3.1246	3.6014	3.0187	2.4378		1.7745
H10	2.6220	2.0787	1.1010	2.0832	3.1246	3.6014	2.4378	3.0187	1.7745

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.740	O2	C1	H6	106.808
O2	C1	H7	111.553	O2	C1	H8	111.553
O2	C3	C4	109.738	O2	C3	H9	111.735
O2	C3	H10	111.735	C3	C4	N5	178.125
C4	C3	H9	108.052	C4	C3	H10	108.052
H6	C1	H7	108.998	H6	C1	H8	108.998
H7	C1	H8	108.860	H9	C3	H10	107.379

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	O	-0.236
3	C	-0.179
4	C	0.076
5	N	-0.102
6	H	0.151
7	H	0.111
8	H	0.111
9	H	0.138
10	H	0.138

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

	x	y	z	Total
	-4.510	1.805	0.000	4.857
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.392	0.645	0.000
y	0.645	-29.416	0.000
z	0.000	0.000	-29.221

Traceless
	x	y	z
x	-7.073	0.645	0.000
y	0.645	3.390	0.000
z	0.000	0.000	3.683

Polar
3z²-r²	7.366
x²-y²	-6.976
xy	0.645
xz	0.000
yz	0.000

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

	x	y	z
x	8.662	0.018	0.000
y	0.018	5.257	0.000
z	0.000	0.000	4.954

<r²> (average value of r²) Å²

<r²>	142.522
(<r²>)^1/2	11.938

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-247.248223
Energy at 298.15K	-247.253877
HF Energy	-247.248223
Nuclear repulsion energy	160.222842

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3039	15.15
2	A	3108	2997	3.32
3	A	3065	2956	33.59
4	A	3002	2895	43.40
5	A	2996	2889	26.63
6	A	2367	2283	0.15
7	A	1502	1449	9.82
8	A	1486	1433	6.46
9	A	1479	1427	5.77
10	A	1463	1411	5.83
11	A	1388	1338	13.82
12	A	1312	1265	6.56
13	A	1216	1172	40.28
14	A	1179	1137	8.21
15	A	1157	1116	107.05
16	A	1025	989	7.28
17	A	948	914	34.53
18	A	903	871	16.99
19	A	603	582	1.49
20	A	384	371	2.53
21	A	361	349	1.22
22	A	252	243	11.72
23	A	178	172	3.42
24	A	117	112	9.28

Unscaled Zero Point Vibrational Energy (zpe) 17321.7 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 16703.3 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 B3PW91/TZVP

A	B	C
0.40621	0.11256	0.09517

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.575	-0.763	0.133
O2	1.079	0.440	-0.429
C3	-0.071	0.920	0.206
C4	-1.245	0.048	0.034
N5	-2.160	-0.639	-0.095
H6	2.489	-1.006	-0.407
H7	0.861	-1.587	0.018
H8	1.808	-0.637	1.198
H9	-0.300	1.894	-0.232
H10	0.084	1.062	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4170	2.3551	2.9360	3.7436	1.0886	1.0960	1.0977	3.2719	2.6235
O2	1.4170		1.3985	2.4017	3.4299	2.0191	2.0865	2.0826	2.0134	2.0778
C3	2.3551	1.3985		1.4727	2.6240	3.2611	2.6812	2.6340	1.0919	1.1003
C4	2.9360	2.4017	1.4727		1.1514	3.9046	2.6665	3.3386	2.0906	2.0890
N5	3.7436	3.4299	2.6240	1.1514		4.6733	3.1680	4.1730	3.1457	3.1366
H6	1.0886	2.0191	3.2611	3.9046	4.6733		1.7796	1.7818	4.0264	3.5947
H7	1.0960	2.0865	2.6812	2.6665	3.1680	1.7796		1.7867	3.6776	3.0380
H8	1.0977	2.0826	2.6340	3.3386	4.1730	1.7818	1.7867		3.5903	2.4218
H9	3.2719	2.0134	1.0919	2.0906	3.1457	4.0264	3.6776	3.5903		1.7728
H10	2.6235	2.0778	1.1003	2.0890	3.1366	3.5947	3.0380	2.4218	1.7728

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.541	O2	C1	H6	106.649
O2	C1	H7	111.613	O2	C1	H8	111.183
O2	C3	C4	113.519	O2	C3	H9	107.253
O2	C3	H10	111.961	C3	C4	N5	179.546
C4	C3	H9	108.296	C4	C3	H10	107.688
H6	C1	H7	109.094	H6	C1	H8	109.166
H7	C1	H8	109.068	H9	C3	H10	107.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	O	-0.253
3	C	-0.113
4	C	-0.021
5	N	-0.117
6	H	0.146
7	H	0.138
8	H	0.106
9	H	0.173
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
	2.576	1.232	1.478	3.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.567	-5.799	0.683
y	-5.799	-28.124	0.680
z	0.683	0.680	-29.860

Traceless
	x	y	z
x	-7.574	-5.799	0.683
y	-5.799	5.089	0.680
z	0.683	0.680	2.485

Polar
3z²-r²	4.970
x²-y²	-8.442
xy	-5.799
xz	0.683
yz	0.680

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

	x	y	z
x	7.489	0.550	0.176
y	0.550	6.052	0.221
z	0.176	0.221	4.988

<r²> (average value of r²) Å²

<r²>	123.015
(<r²>)^1/2	11.091

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3PW91/TZVP

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: B3PW91/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)