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 B3PW91/3-21G

	hartrees
Energy at 0K	-245.800168
Energy at 298.15K	-245.805863
HF Energy	-245.800168
Nuclear repulsion energy	155.431703

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3037	13.52
2	A'	3007	2890	41.39
3	A'	2996	2880	18.21
4	A'	2369	2277	0.33
5	A'	1574	1513	7.73
6	A'	1554	1493	8.82
7	A'	1504	1446	0.57
8	A'	1421	1366	21.17
9	A'	1191	1145	8.81
10	A'	1106	1063	110.88
11	A'	967	930	2.08
12	A'	931	895	25.40
13	A'	589	566	1.01
14	A'	380	365	1.79
15	A'	185	178	0.70
16	A"	3057	2939	51.70
17	A"	3023	2906	30.00
18	A"	1545	1486	12.45
19	A"	1281	1231	0.68
20	A"	1165	1120	0.95
21	A"	1055	1014	1.18
22	A"	464	446	0.06
23	A"	242	233	5.58
24	A"	92	89	0.75

Unscaled Zero Point Vibrational Energy (zpe) 17428.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16752.5 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 B3PW91/3-21G

A	B	C
0.92419	0.08165	0.07722

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.144	-0.425	0.000
O2	-0.706	-0.646	0.000
C3	0.000	0.621	0.000
C4	1.428	0.333	0.000
N5	2.568	0.102	0.000
H6	-2.592	-1.421	0.000
H7	-2.475	0.124	0.894
H8	-2.475	0.124	-0.894
H9	-0.245	1.225	-0.890
H10	-0.245	1.225	0.890

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4556	2.3860	3.6517	4.7415	1.0915	1.1005	1.1005	2.6685	2.6685
O2	1.4556		1.4504	2.3473	3.3578	2.0394	2.1267	2.1267	2.1224	2.1224
C3	2.3860	1.4504		1.4566	2.6198	3.2998	2.6778	2.6778	1.1029	1.1029
C4	3.6517	2.3473	1.4566		1.1632	4.3858	4.0090	4.0090	2.0944	2.0944
N5	4.7415	3.3578	2.6198	1.1632		5.3799	5.1212	5.1212	3.1571	3.1571
H6	1.0915	2.0394	3.2998	4.3858	5.3799		1.7890	1.7890	3.6468	3.6468
H7	1.1005	2.1267	2.6778	4.0090	5.1212	1.7890		1.7889	3.0601	2.4862
H8	1.1005	2.1267	2.6778	4.0090	5.1212	1.7890	1.7889		2.4862	3.0601
H9	2.6685	2.1224	1.1029	2.0944	3.1571	3.6468	3.0601	2.4862		1.7792
H10	2.6685	2.1224	1.1029	2.0944	3.1571	3.6468	2.4862	3.0601	1.7792

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.383	O2	C1	H6	105.500
O2	C1	H7	111.864	O2	C1	H8	111.864
O2	C3	C4	107.700	O2	C3	H9	111.728
O2	C3	H10	111.728	C3	C4	N5	179.948
C4	C3	H9	109.053	C4	C3	H10	109.053
H6	C1	H7	109.402	H6	C1	H8	109.402
H7	C1	H8	108.736	H9	C3	H10	107.531

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.382
2	O	-0.465
3	C	-0.184
4	C	0.359
5	N	-0.482
6	H	0.245
7	H	0.203
8	H	0.203
9	H	0.252
10	H	0.252

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

	x	y	z	Total
	-4.279	1.929	0.000	4.694
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.698	0.719	0.000
y	0.719	-28.866	0.000
z	0.000	0.000	-29.082

Traceless
	x	y	z
x	-5.724	0.719	0.000
y	0.719	3.024	0.000
z	0.000	0.000	2.700

Polar
3z²-r²	5.399
x²-y²	-5.832
xy	0.719
xz	0.000
yz	0.000

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

	x	y	z
x	7.525	0.105	0.000
y	0.105	4.238	0.000
z	0.000	0.000	3.883

<r²> (average value of r²) Å²

<r²>	144.046
(<r²>)^1/2	12.002

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-245.804390
Energy at 298.15K	-245.810172
HF Energy	-245.804390
Nuclear repulsion energy	158.374187

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3040	14.34
2	A	3122	3001	2.63
3	A	3079	2959	37.13
4	A	3018	2901	35.25
5	A	3015	2898	21.96
6	A	2348	2257	0.46
7	A	1570	1509	11.73
8	A	1545	1485	13.70
9	A	1524	1465	8.67
10	A	1502	1443	1.09
11	A	1393	1339	4.23
12	A	1323	1272	3.41
13	A	1197	1151	3.24
14	A	1165	1120	1.17
15	A	1108	1065	90.98
16	A	1036	996	6.74
17	A	918	883	25.63
18	A	893	858	15.12
19	A	625	600	1.89
20	A	446	429	0.67
21	A	386	371	4.29
22	A	264	254	10.98
23	A	191	184	3.91
24	A	126	121	10.20

Unscaled Zero Point Vibrational Energy (zpe) 17478.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16799.8 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 B3PW91/3-21G

A	B	C
0.38075	0.11306	0.09453

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.561	-0.793	0.143
O2	1.098	0.460	-0.446
C3	-0.090	0.948	0.220
C4	-1.245	0.062	0.043
N5	-2.141	-0.667	-0.110
H6	2.460	-1.064	-0.415
H7	0.811	-1.589	0.042
H8	1.811	-0.670	1.207
H9	-0.306	1.923	-0.229
H10	0.075	1.088	1.301

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4606	2.4010	2.9357	3.7131	1.0915	1.0982	1.1001	3.3169	2.6625
O2	1.4606		1.4462	2.4263	3.4454	2.0446	2.1263	2.1257	2.0386	2.1190
C3	2.4010	1.4462		1.4666	2.6308	3.3094	2.6984	2.6846	1.0947	1.1023
C4	2.9357	2.4263	1.4666		1.1644	3.8991	2.6375	3.3517	2.1021	2.0926
N5	3.7131	3.4454	2.6308	1.1644		4.6277	3.0970	4.1660	3.1756	3.1590
H6	1.0915	2.0446	3.3094	3.8991	4.6277		1.7891	1.7906	4.0750	3.6416
H7	1.0982	2.1263	2.6984	2.6375	3.0970	1.7891		1.7893	3.6954	3.0485
H8	1.1001	2.1257	2.6846	3.3517	4.1660	1.7906	1.7893		3.6424	2.4725
H9	3.3169	2.0386	1.0947	2.1021	3.1756	4.0750	3.6954	3.6424		1.7838
H10	2.6625	2.1190	1.1023	2.0926	3.1590	3.6416	3.0485	2.4725	1.7838

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.378	O2	C1	H6	105.571
O2	C1	H7	111.617	O2	C1	H8	111.455
O2	C3	C4	112.809	O2	C3	H9	105.870
O2	C3	H10	111.788	C3	C4	N5	178.275
C4	C3	H9	109.454	C4	C3	H10	108.254
H6	C1	H7	109.580	H6	C1	H8	109.584
H7	C1	H8	108.972	H9	C3	H10	108.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	O	-0.457
3	C	-0.219
4	C	0.343
5	N	-0.482
6	H	0.243
7	H	0.226
8	H	0.203
9	H	0.289
10	H	0.252

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

	x	y	z	Total
	2.151	1.010	1.585	2.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.555	-5.980	0.706
y	-5.980	-27.641	0.609
z	0.706	0.609	-29.545

Traceless
	x	y	z
x	-6.962	-5.980	0.706
y	-5.980	4.909	0.609
z	0.706	0.609	2.053

Polar
3z²-r²	4.105
x²-y²	-7.914
xy	-5.980
xz	0.706
yz	0.609

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

	x	y	z
x	6.244	0.359	0.166
y	0.359	5.052	0.196
z	0.166	0.196	3.907

<r²> (average value of r²) Å²

<r²>	123.556
(<r²>)^1/2	11.116

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)