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 B2PLYP/6-31G**

	hartrees
Energy at 0K	-247.018718
Energy at 298.15K	-247.024282
HF Energy	-246.769126
Nuclear repulsion energy	156.758453

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3199	18.24
2	A'	3037	3037	52.48
3	A'	3022	3022	23.37
4	A'	2316	2316	1.76
5	A'	1552	1552	2.69
6	A'	1533	1533	7.05
7	A'	1507	1507	1.36
8	A'	1435	1435	47.20
9	A'	1241	1241	46.96
10	A'	1174	1174	131.49
11	A'	1004	1004	32.03
12	A'	961	961	7.42
13	A'	544	544	1.39
14	A'	380	380	2.24
15	A'	180	180	2.31
16	A"	3097	3097	50.92
17	A"	3057	3057	33.45
18	A"	1525	1525	6.74
19	A"	1275	1275	3.32
20	A"	1198	1198	3.44
21	A"	1051	1051	1.85
22	A"	371	371	1.93
23	A"	231	231	4.43
24	A"	87	87	0.09

Unscaled Zero Point Vibrational Energy (zpe) 17487.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17487.4 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 B2PLYP/6-31G**

A	B	C
0.98147	0.08195	0.07785

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	-0.357	0.000
O2	-0.737	-0.606	0.000
C3	0.000	0.593	0.000
C4	1.433	0.269	0.000
N5	2.578	0.047	0.000
H6	-2.623	-1.328	0.000
H7	-2.442	0.203	0.891
H8	-2.442	0.203	-0.891
H9	-0.220	1.206	-0.886
H10	-0.220	1.206	0.886

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4184	2.3355	3.6211	4.7292	1.0877	1.0968	1.0968	2.6246	2.6246
O2	1.4184		1.4082	2.3404	3.3794	2.0190	2.0869	2.0869	2.0827	2.0827
C3	2.3355	1.4082		1.4691	2.6357	3.2514	2.6284	2.6284	1.0994	1.0994
C4	3.6211	2.3404	1.4691		1.1669	4.3592	3.9765	3.9765	2.0964	2.0964
N5	4.7292	3.3794	2.6357	1.1669		5.3799	5.1011	5.1011	3.1561	3.1561
H6	1.0877	2.0190	3.2514	4.3592	5.3799		1.7811	1.7811	3.6029	3.6029
H7	1.0968	2.0869	2.6284	3.9765	5.1011	1.7811		1.7826	3.0166	2.4375
H8	1.0968	2.0869	2.6284	3.9765	5.1011	1.7811	1.7826		2.4375	3.0166
H9	2.6246	2.0827	1.0994	2.0964	3.1561	3.6029	3.0166	2.4375		1.7716
H10	2.6246	2.0827	1.0994	2.0964	3.1561	3.6029	2.4375	3.0166	1.7716

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.435	O2	C1	H6	106.598
O2	C1	H7	111.500	O2	C1	H8	111.500
O2	C3	C4	108.842	O2	C3	H9	111.722
O2	C3	H10	111.722	C3	C4	N5	178.279
C4	C3	H9	108.550	C4	C3	H10	108.550
H6	C1	H7	109.243	H6	C1	H8	109.243
H7	C1	H8	108.703	H9	C3	H10	107.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	O	-0.488
3	C	0.054
4	C	0.298
5	N	-0.421
6	H	0.138
7	H	0.103
8	H	0.103
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
	-4.275	1.790	0.000	4.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.711	0.743	0.000
y	0.743	-29.068	0.000
z	0.000	0.000	-29.146

Traceless
	x	y	z
x	-6.604	0.743	0.000
y	0.743	3.360	0.000
z	0.000	0.000	3.243

Polar
3z²-r²	6.487
x²-y²	-6.643
xy	0.743
xz	0.000
yz	0.000

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

	x	y	z
x	7.864	0.005	0.000
y	0.005	4.599	0.000
z	0.000	0.000	4.317

<r²> (average value of r²) Å²

<r²>	143.159
(<r²>)^1/2	11.965

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-247.021222
Energy at 298.15K	-247.026888
HF Energy	-246.771277
Nuclear repulsion energy	159.603936

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3200	18.83
2	A	3156	3156	6.06
3	A	3119	3119	37.51
4	A	3049	3049	42.00
5	A	3045	3045	27.77
6	A	2299	2299	1.88
7	A	1545	1545	8.83
8	A	1527	1527	5.93
9	A	1515	1515	2.77
10	A	1504	1504	0.43
11	A	1409	1409	19.33
12	A	1326	1326	6.55
13	A	1233	1233	36.67
14	A	1200	1200	8.62
15	A	1169	1169	110.00
16	A	1046	1046	6.99
17	A	953	953	31.83
18	A	908	908	19.59
19	A	597	597	2.02
20	A	394	394	2.62
21	A	359	359	1.24
22	A	257	257	10.40
23	A	178	178	4.13
24	A	119	119	8.82

Unscaled Zero Point Vibrational Energy (zpe) 17554.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17554.1 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 B2PLYP/6-31G**

A	B	C
0.39696	0.11276	0.09496

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.561	-0.777	0.137
O2	1.084	0.434	-0.437
C3	-0.060	0.935	0.209
C4	-1.244	0.063	0.036
N5	-2.163	-0.645	-0.097
H6	2.464	-1.041	-0.410
H7	0.829	-1.585	0.039
H8	1.805	-0.642	1.197
H9	-0.275	1.909	-0.232
H10	0.106	1.074	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4233	2.3594	2.9301	3.7337	1.0876	1.0944	1.0964	3.2746	2.6199
O2	1.4233		1.4060	2.4042	3.4381	2.0202	2.0899	2.0861	2.0154	2.0818
C3	2.3594	1.4060		1.4809	2.6484	3.2646	2.6775	2.6353	1.0906	1.0984
C4	2.9301	2.4042	1.4809		1.1677	3.8942	2.6479	3.3382	2.1025	2.0992
N5	3.7337	3.4381	2.6484	1.1677		4.6538	3.1386	4.1737	3.1795	3.1648
H6	1.0876	2.0202	3.2646	3.8942	4.6538		1.7804	1.7820	4.0288	3.5924
H7	1.0944	2.0899	2.6775	2.6479	3.1386	1.7804		1.7839	3.6739	3.0239
H8	1.0964	2.0861	2.6353	3.3382	4.1737	1.7820	1.7839		3.5889	2.4166
H9	3.2746	2.0154	1.0906	2.1025	3.1795	4.0288	3.6739	3.5889		1.7745
H10	2.6199	2.0818	1.0984	2.0992	3.1648	3.5924	3.0239	2.4166	1.7745

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.004	O2	C1	H6	106.370
O2	C1	H7	111.552	O2	C1	H8	111.114
O2	C3	C4	112.753	O2	C3	H9	106.977
O2	C3	H10	111.876	C3	C4	N5	178.751
C4	C3	H9	108.752	C4	C3	H10	108.040
H6	C1	H7	109.357	H6	C1	H8	109.360
H7	C1	H8	109.031	H9	C3	H10	108.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	O	-0.478
3	C	0.023
4	C	0.290
5	N	-0.421
6	H	0.135
7	H	0.124
8	H	0.102
9	H	0.167
10	H	0.139

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

	x	y	z	Total
	2.422	1.182	1.420	3.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.000	-5.598	0.605
y	-5.598	-27.870	0.559
z	0.605	0.559	-29.607

Traceless
	x	y	z
x	-7.262	-5.598	0.605
y	-5.598	4.934	0.559
z	0.605	0.559	2.328

Polar
3z²-r²	4.656
x²-y²	-8.130
xy	-5.598
xz	0.605
yz	0.559

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

	x	y	z
x	6.660	0.446	0.172
y	0.446	5.411	0.196
z	0.172	0.196	4.316

<r²> (average value of r²) Å²

<r²>	123.049
(<r²>)^1/2	11.093

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B2PLYP/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: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)