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 wB97X-D/3-21G

	hartrees
Energy at 0K	-245.815234
Energy at 298.15K	-245.820955
HF Energy	-245.815234
Nuclear repulsion energy	155.771727

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3192	12.45
2	A'	3032	3032	37.87
3	A'	3026	3026	15.08
4	A'	2409	2409	0.37
5	A'	1584	1584	8.34
6	A'	1565	1565	8.16
7	A'	1524	1524	0.62
8	A'	1445	1445	20.24
9	A'	1211	1211	11.91
10	A'	1130	1130	112.72
11	A'	976	976	2.58
12	A'	946	946	28.41
13	A'	593	593	1.13
14	A'	392	392	1.98
15	A'	189	189	0.76
16	A"	3084	3084	47.43
17	A"	3057	3057	29.10
18	A"	1557	1557	13.92
19	A"	1304	1304	0.92
20	A"	1181	1181	1.10
21	A"	1066	1066	1.36
22	A"	462	462	0.10
23	A"	235	235	5.83
24	A"	92	92	0.76

Unscaled Zero Point Vibrational Energy (zpe) 17624.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17624.5 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 wB97X-D/3-21G

A	B	C
0.93080	0.08189	0.07748

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.142	-0.419	0.000
O2	-0.708	-0.639	0.000
C3	0.000	0.620	0.000
C4	1.429	0.326	0.000
N5	2.564	0.094	0.000
H6	-2.592	-1.411	0.000
H7	-2.468	0.132	0.893
H8	-2.468	0.132	-0.893
H9	-0.242	1.222	-0.889
H10	-0.242	1.222	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4509	2.3801	3.6474	4.7335	1.0898	1.0989	1.0989	2.6624	2.6624
O2	1.4509		1.4442	2.3445	3.3527	2.0368	2.1192	2.1192	2.1140	2.1140
C3	2.3801	1.4442		1.4588	2.6175	3.2932	2.6696	2.6696	1.1005	1.1005
C4	3.6474	2.3445	1.4588		1.1588	4.3807	4.0026	4.0026	2.0939	2.0939
N5	4.7335	3.3527	2.6175	1.1588		5.3716	5.1107	5.1107	3.1525	3.1525
H6	1.0898	2.0368	3.2932	4.3807	5.3716		1.7869	1.7869	3.6392	3.6392
H7	1.0989	2.1192	2.6696	4.0026	5.1107	1.7869		1.7869	3.0525	2.4781
H8	1.0989	2.1192	2.6696	4.0026	5.1107	1.7869	1.7869		2.4781	3.0525
H9	2.6624	2.1140	1.1005	2.0939	3.1525	3.6392	3.0525	2.4781		1.7778
H10	2.6624	2.1140	1.1005	2.0939	3.1525	3.6392	2.4781	3.0525	1.7778

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.600	O2	C1	H6	105.706
O2	C1	H7	111.684	O2	C1	H8	111.684
O2	C3	C4	107.732	O2	C3	H9	111.645
O2	C3	H10	111.645	C3	C4	N5	179.983
C4	C3	H9	109.005	C4	C3	H10	109.005
H6	C1	H7	109.460	H6	C1	H8	109.460
H7	C1	H8	108.785	H9	C3	H10	107.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.370
2	O	-0.484
3	C	-0.165
4	C	0.341
5	N	-0.469
6	H	0.246
7	H	0.201
8	H	0.201
9	H	0.250
10	H	0.250

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

	x	y	z	Total
	-4.343	2.001	0.000	4.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.733	0.739	0.000
y	0.739	-28.841	0.000
z	0.000	0.000	-29.006

Traceless
	x	y	z
x	-5.809	0.739	0.000
y	0.739	3.028	0.000
z	0.000	0.000	2.781

Polar
3z²-r²	5.562
x²-y²	-5.891
xy	0.739
xz	0.000
yz	0.000

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

	x	y	z
x	7.303	0.075	0.000
y	0.075	4.176	0.000
z	0.000	0.000	3.862

<r²> (average value of r²) Å²

<r²>	143.602
(<r²>)^1/2	11.983

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-245.819899
Energy at 298.15K	-245.825751
HF Energy	-245.819899
Nuclear repulsion energy	158.792581

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3189	13.02
2	A	3160	3160	2.14
3	A	3101	3101	36.43
4	A	3049	3049	23.95
5	A	3041	3041	26.47
6	A	2389	2389	0.71
7	A	1580	1580	12.35
8	A	1560	1560	16.66
9	A	1544	1544	7.03
10	A	1523	1523	1.48
11	A	1420	1420	4.51
12	A	1341	1341	3.41
13	A	1216	1216	4.95
14	A	1184	1184	1.82
15	A	1136	1136	94.83
16	A	1055	1055	6.38
17	A	924	924	30.04
18	A	905	905	15.97
19	A	631	631	1.74
20	A	449	449	0.67
21	A	402	402	4.39
22	A	273	273	11.50
23	A	197	197	4.36
24	A	131	131	10.75

Unscaled Zero Point Vibrational Energy (zpe) 17700.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17700.0 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 wB97X-D/3-21G

A	B	C
0.38015	0.11421	0.09503

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.546	-0.801	0.139
O2	1.102	0.462	-0.433
C3	-0.085	0.953	0.215
C4	-1.241	0.063	0.038
N5	-2.133	-0.664	-0.107
H6	2.449	-1.072	-0.407
H7	0.790	-1.586	0.014
H8	1.778	-0.695	1.208
H9	-0.300	1.921	-0.244
H10	0.071	1.100	1.294

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4555	2.3962	2.9189	3.6894	1.0898	1.0970	1.0986	3.3112	2.6686
O2	1.4555		1.4388	2.4231	3.4412	2.0411	2.1194	2.1183	2.0328	2.1101
C3	2.3962	1.4388		1.4702	2.6299	3.3027	2.6934	2.6782	1.0924	1.1001
C4	2.9189	2.4231	1.4702		1.1599	3.8857	2.6156	3.3245	2.1022	2.0915
N5	3.6894	3.4412	2.6299	1.1599		4.6097	3.0670	4.1257	3.1723	3.1517
H6	1.0898	2.0411	3.3027	3.8857	4.6097		1.7873	1.7890	4.0672	3.6420
H7	1.0970	2.1194	2.6934	2.6156	3.0670	1.7873		1.7871	3.6818	3.0609
H8	1.0986	2.1183	2.6782	3.3245	4.1257	1.7890	1.7871		3.6429	2.4784
H9	3.3112	2.0328	1.0924	2.1022	3.1723	4.0672	3.6818	3.6429		1.7823
H10	2.6686	2.1101	1.1001	2.0915	3.1517	3.6420	3.0609	2.4784	1.7823

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.765	O2	C1	H6	105.730
O2	C1	H7	111.486	O2	C1	H8	111.300
O2	C3	C4	112.805	O2	C3	H9	106.047
O2	C3	H10	111.733	C3	C4	N5	178.432
C4	C3	H9	109.351	C4	C3	H10	108.052
H6	C1	H7	109.636	H6	C1	H8	109.673
H7	C1	H8	108.965	H9	C3	H10	108.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	O	-0.478
3	C	-0.199
4	C	0.321
5	N	-0.469
6	H	0.244
7	H	0.223
8	H	0.200
9	H	0.290
10	H	0.250

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

	x	y	z	Total
	2.118	1.006	1.595	2.835
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.686	-6.107	0.745
y	-6.107	-27.559	0.621
z	0.745	0.621	-29.481

Traceless
	x	y	z
x	-7.166	-6.107	0.745
y	-6.107	5.025	0.621
z	0.745	0.621	2.141

Polar
3z²-r²	4.283
x²-y²	-8.127
xy	-6.107
xz	0.745
yz	0.621

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

	x	y	z
x	6.055	0.367	0.162
y	0.367	4.977	0.191
z	0.162	0.191	3.868

<r²> (average value of r²) Å²

<r²>	122.875
(<r²>)^1/2	11.085

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/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: wB97X-D/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)